Volume 106
Main Index

Issue 01

The Nature of the Intramolecular Charge Transfer Excited State in p-Pyrrolocyanobenzene (PBN) and Other Derivatives of Benzene Substituted by Electron Donor and Acceptor Groups Shmuel Zilberg and Yehuda Haas pp 1–11 DOI: 10.1021/jp012573j

Long Distance Photoinduced Electron Transfer in Solutions:  A Mechanism for Producing Large Yields of Free Ions by Electron Transfer Quenching Jinwei Zhou, Roshan P. Shah, Bret R. Findley, and Charles L. Braun pp 12–20 DOI: 10.1021/jp012808r

Intra- and Intermolecular Photoinduced Energy and Electron Transfer between Oligothienylenevinylenes and N-Methylfulleropyrrolidine Joke J. Apperloo, Corinne Martineau, Paul A. van Hal, Jean Roncali, and René A. J. Janssen pp 21–31 DOI: 10.1021/jp012936f

Cooperative Salt Bridge Stabilization of Gas-Phase Zwitterions in Neutral Arginine Clusters Ryan R. Julian, J. L. Beauchamp, and William A. Goddard III pp 32–34 DOI: 10.1021/jp013205i Supporting Info

Photoabsorption of Nitrous Oxide through Rydberg States in the Bound and Continuum Spectral Regions:  Main Ionization Channels E. Bustos, A. M. Velasco, I. Martín, and C. Lavín pp 35–40 DOI: 10.1021/jp012678m

Conformational and Infrared Spectral Studies of l-Methionine and Its N-Deuterated Isotopomer as Isolated Zwitterions Xiaolin Cao and Gad Fischer pp 41–50 DOI: 10.1021/jp012908x

Dynamic Effects on the Powder Line Shapes of Half-Integer Quadrupolar Nuclei:  A Solid-State NMR Study of XO4- Groups Robert W. Schurko, Sungsool Wi, and Lucio Frydman pp 51–62 DOI: 10.1021/jp0130214

Vibrational and Electronic Spectroscopy of the Fluorene Cation Jan Szczepanski, John Banisaukas, and Martin ValaSo Hirata and Rodney J. BartlettMartin Head-Gordon pp 63–73 DOI: 10.1021/jp013059g

Pulsed EPR Characterization of the Low-Spin Iron(III) Porphyrinate Complexes with Phenyl Isocyanide Ligands Having the dxy Orbital Ground State Andrei V. Astashkin, Arnold M. Raitsimring, Abigail R. Kennedy, Tatjana Kh. Shokhireva, and F. Ann Walker pp 74–82 DOI: 10.1021/jp013088r

Insertion of the Al Atom into Alkyl Ethers:  Semiempirical SCF MO and Matrix Isolation ESR Study Paul H. Kasai pp 83–91 DOI: 10.1021/jp013133v

Infrared Spectrum of the Hyponitrite Dianion, N2O22-, Isolated and Insulated from Stabilizing Metal Cations in Solid Neon Lester Andrews, Xuefeng Wang, Mingfei Zhou, and Binyong Liang pp 92–95 DOI: 10.1021/jp0131929

Size-Selected Nanoparticle Chemistry:  Kinetics of Soot Oxidation Kelly J. Higgins, Heejung Jung, David B. Kittelson, Jeffrey T. Roberts, and Michael R. Zachariah pp 96–103 DOI: 10.1021/jp004466f

Sonolytic Degradation of Phthalic Acid Esters in Aqueous Solutions. Acceleration of Hydrolysis by Sonochemical Action Bongbeen Yim, Yoshio Nagata, and Yasuaki Maeda pp 104–107 DOI: 10.1021/jp011896c

Transient Negative Species in Supercritical Carbon Dioxide:  Electronic Spectra and Reactions of CO2 Anion Clusters Kenji Takahashi, Sadashi Sawamura, Nada M. Dimitrijevic, David M. Bartels, and Charles D. Jonah pp 108–114 DOI: 10.1021/jp012340s

Ab Initio and Kinetic Calculation for the Abstraction Reaction of Atomic O(3P) with SiH4 Qingzhu Zhang, Shaokun Wang, Jianhua Zhou, and Yueshu Gu pp 115–121 DOI: 10.1021/jp0127317

Ab Initio and Kinetic Calculations for the Reactions of H with (CH3)(4-n)GeHn (n = 1, 2, 3, 4) Qingzhu Zhang, Dongju Zhang, Shaokun Wang, and Yueshu Gu pp 122–129 DOI: 10.1021/jp012730e

Molecular Dynamics Simulation of Methanolic and Ethanolic Silica-Based Sol−Gel Solutions at Ambient Temperature and Pressure J. C. G. Pereira, C. R. A. Catlow, and G. D. Price pp 130–148 DOI: 10.1021/jp010078h

Transformation and Structure of Cation Radicals in l-α-Alanine T. L. Petrenko pp 149–156 DOI: 10.1021/jp0106395

The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials:  DFT and MP2 Computational Studies Tong Liu, Jiande Gu, Xiao-Jian Tan, Wei-Liang Zhu, Xiao-Min Luo, Hua-Liang Jiang, Ru-Yun Ji, Kai-Xian Chen, Israel Silman, and Joel L. Sussman pp 157–164 DOI: 10.1021/jp0113275

Following Reaction Pathways Using a Damped Classical Trajectory Algorithm H. P. Hratchian and H. B. Schlegel pp 165–169 DOI: 10.1021/jp012125b

Density Functional Theory Analysis of Nickel Octaethylporphyrin Ruffling Lindy K. Stoll, Marek Z. Zgierski, and Pawel M. Kozlowski pp 170–175 DOI: 10.1021/jp012416k

Reaction Cross Sections and Rate Constants for the Cl + H2 Reaction from Quasiclassical Trajectory Calculation on Two New ab Initio Potential Energy Surfaces Changsheng Shen, Tao Wu, Guanzhi Ju, and Wensheng Bian pp 176–180 DOI: 10.1021/jp012421o

Direct Investigation of the Validity of Vertical Approximation in the Calculation of Transition Moment Matrix Elements:  n → π* Transition in Methyl Formate Alexandre B. Rocha, André S. Pimentel, and Carlos E. Bielschowsky pp 181–183 DOI: 10.1021/jp012647r

Hydrolysis, Solvation, and Reduction of SO3, S2O6, ClO3(OH), Cl2O7, and ArO4 - Relating Chemical Properties to the Instability of S=O, Cl=O, and Ar=O Groups J. R. Tobias JohnsonItai Panas pp 184–199 DOI: 10.1021/jp015502t Supporting Info

Stopped-Flow and DFT Studies of Proton Transfer and Isomerization of 5-Amino-3-imino-1,2,6,7-tetracyano-3H-pyrrolizine and Its Related Base 2-(5-Amino-3,4-dicyano-2H-pyrrol-2-ylidene)-1,1,2-tricyanoethanide in Water:  A Completely Sorted out Square Scheme Edmond Collange, Alberto Flamini, and Rinaldo Poli pp 200–208 DOI: 10.1021/jp011628e

Photocyclization/Cycloreversion Quantum Yields of Diarylethenes in Single Crystals Katsunori Shibata, Keishi Muto, Seiya Kobatake, and Masahiro Irie pp 209–214 DOI: 10.1021/jp0115648

Issue 02

Equilibrium and Dynamical Aspects of Solvation of Coumarin-151 in Polar Nanoclusters Alejandro Tamashiro, Javier Rodriguez, and Daniel Laria pp 215–221 DOI: 10.1021/jp012626x Supporting Info

Nonradiative Energy Transfer in Li*(3p)−CH4 Collisions Solomon Bililign and Brian C. HattawayGwang-Hi Jeung pp 222–227 DOI: 10.1021/jp012616w

Formation of O2(1Σg+), O2(1Δg), and O2(3Σg-) during Oxygen Quenching of nπ* Triplet Phenyl Ketones:  The Role of Charge Transfer and Sensitizer-Oxygen Complex Structure Zahra Mehrdad, Claude Schweitzer, and Reinhard Schmidt pp 228–235 DOI: 10.1021/jp013363+

Quantum Interference Effects in the Ultraviolet Photolysis of Ar−HCl Following Partial Fragmentation into H + Ar−Cl J. C. Juanes-Marcos and A. García-Vela pp 236–243 DOI: 10.1021/jp0136213

Muon Spin Rotation of Carbonyl Compounds, an Exploration of the Mechanism of Hyperfine Interaction John A. Stride, Upali A. Jayasooriya, and Ivan D. Reid pp 244–250 DOI: 10.1021/jp0042213

Single and Multiple Binding of β-Cyclodextrin and Polymeric β-Cyclodextrins to Luminescent Ruthenium(II) α-Diimine Complexes Wenying Xu, Ajay Jain, Bryan A. Betts, J. N. Demas, and B. A. DeGraff pp 251–257 DOI: 10.1021/jp0116149

OH- and CH-Stretching Overtone Spectra of Catechol Henrik G. Kjaergaard, Daryl L. Howard, Daniel P. Schofield, and Timothy W. RobinsonShun-ichi Ishiuchi and Masaaki Fujii pp 258–266 DOI: 10.1021/jp0124847 Supporting Info

Intracluster Reactions of (CS2)n- and (OCS)n- Induced by Surface Impact Shin'ichi Koizumi, Hisato Yasumatsu, Shigeki Otani, and Tamotsu Kondow pp 267–271 DOI: 10.1021/jp012556u

Threshold Photoelectron−Photoion Coincidence Spectroscopy:  Dissociation of the 1-Chloroadamantane Ion and the Heat of Formation of the 1-Adamantyl Cation Yue Li and Tomas Baer pp 272–278 DOI: 10.1021/jp012962d

Dissociative Photodetachment Dynamics of S2O2- Todd G. Clements, Hans-Jürgen Deyerl, and Robert E. Continetti pp 279–284 DOI: 10.1021/jp013329v

Understanding the Hygroscopic Properties of Supersaturated Droplets of Metal and Ammonium Sulfate Solutions Using Raman Spectroscopy Yun-Hong Zhang and Chak K. Chan pp 285–292 DOI: 10.1021/jp012694j

Ice Nucleation Kinetics of Aerosols Containing Aqueous and Solid Ammonium Sulfate Particles Hui-Ming Hung, Adam Malinowski, and Scot T. Martin pp 293–306 DOI: 10.1021/jp012064h

Kinetics of the Reaction Al + SF6 in the Temperature Range 499−813 K James K. Parker, Nancy L. Garland, and H. H. Nelson pp 307–311 DOI: 10.1021/jp012895n Supporting Info

Oxidation Mechanisms for Ethyl Chloride and Ethyl Bromide under Atmospheric Conditions John J. Orlando and Geoffrey S. Tyndall pp 312–319 DOI: 10.1021/jp012932a

Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms with CHCl3-nFn (n = 0, 1, and 2) and CH2Cl2 Jing-Fa Xiao, Ze-Sheng Li, Yi-Hong Ding, Jing-Yao Liu, Xu-Ri Huang, and Chia-Chung Sun pp 320–325 DOI: 10.1021/jp013405u

Ab Initio Atomic Polarizability Tensors for Organic Molecules Carl S. Ewig, Marvin Waldman, and Jon R. Maple pp 326–334 DOI: 10.1021/jp011135+

Structure and Bonding in Magnesium Difluoride Clusters:  The (MgF2)n (n = 2−3) Clusters E. Francisco, A. Martín Pendás, and A. Costales pp 335–344 DOI: 10.1021/jp012347+

Structures, Rotational Barriers, and Thermochemical Properties of Chlorinated Aldehydes and the Corresponding Acetyl (CC•=O) and Formyl Methyl Radicals (C•C=O) and Additivity Groups Li Zhu and Joseph W. Bozzelli pp 345–355 DOI: 10.1021/jp0131424 Supporting Info

DFT Calculations of Core−Electron Binding Energies of the Peptide Bond Delano P. Chong, Philippe Aplincourt, and Christophe Bureau pp 356–362 DOI: 10.1021/jp0129737

The Hydration of Formic Acid Simone Aloisio, Paul E. Hintze, and Veronica Vaida pp 363–370 DOI: 10.1021/jp012190l Supporting Info

Theoretical Study of the Gas-Phase Reaction of Fluoride and Chloride Ions with Methyl Formate Josefredo R. Pliego, Jr. and José M. Riveros pp 371–378 DOI: 10.1021/jp0114081

Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water:  Solvent Effects on Cl- Polarizability Pavel Jungwirth and Douglas J. Tobias pp 379–383 DOI: 10.1021/jp012059d

A Computational Study of the Kinetics of the NO3 Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO:  X = F, Cl, H, CH3) Nelaine Mora-Diez and Russell J. Boyd pp 384–394 DOI: 10.1021/jp0125000 Supporting Info

Size, Order, and Dimensional Relations for Silicon Cluster Polarizabilities B. Jansik, B. Schimmelpfennig, P. Norman, Y. Mochizuki, Y. Luo, and H. Ågren pp 395–399 DOI: 10.1021/jp012654f

An ab Initio Study of Linear XH−HX Hydrogen Halide Anions A. Rauk and D. A. Armstrong pp 400–403 DOI: 10.1021/jp012896f

Ab Initio Study of Proton Chemical Shift in Supercritical Methanol Using Gas-Phase Approximation Yoichi YamaguchiNaruki Yasutake and Masataka Nagaoka pp 404–410 DOI: 10.1021/jp012831c

The Interaction of Oxygen with Reduced SnO2 and Ti/SnO2 (110) Surfaces:  A Density Functional Theory Study Yoichi YamaguchiYosuke Nagasawa, Kenji Tabata, and Eiji Suzuki pp 411–418 DOI: 10.1021/jp011638f

Quest for the Origin of Basicity:  Initial vs Final State Effect in Neutral Nitrogen Bases Zvonimir B. Maksić and Robert Vianello pp 419–430 DOI: 10.1021/jp013296j

Transition States for the [2 + 2] Addition of CH2=CH2, CH2=O, and [M]=O across the C=C Double Bond of Ketene:  Electronic Structure and Energy Decomposition Dirk V. Deubel pp 431–437 DOI: 10.1021/jp0133440 Supporting Info

The Torsional Potential of Dimethyl Peroxide:  Still a Difficult Case for Theory Somsak Tonmunphean, Vudhichai Parasuk, and Alfred Karpfen pp 438–446 DOI: 10.1021/jp013488e Supporting Info

Temperature Dependence of the Hydrogen Peroxide Production in the γ-Radiolysis of Water Igor Štefanić and Jay A. LaVerne pp 447–452 DOI: 10.1021/jp0131830

Issue 03

Isomerization and Melting-Like Transition of Size-Selected Water Nonamers Jesko Brudermann and Udo BuckVictoria Buch pp 453–457 DOI: 10.1021/jp012986k

Dielectric Relaxation Time and Relaxation Time Distribution of Alcohol−Water Mixtures Seiichi Sudo, Naoki Shinyashiki, Yusuke Kitsuki, and Shin Yagihara pp 458–464 DOI: 10.1021/jp013117y

Electronic Structure of Chiral Halomethanes Igor Novak and Dong Bo LiAnthony W. Potts pp 465–468 DOI: 10.1021/jp0116959

Vibrational Stark Effects of Nitriles II. Physical Origins of Stark Effects from Experiment and Perturbation Models Steven S. Andrews and Steven G. Boxer pp 469–477 DOI: 10.1021/jp011724f

The Anion Radical of [18]Annulene Todd L. Kurth, Eric C. Brown, Chris M. Hattan, Richard C. Reiter, and Cheryl D. Stevenson pp 478–481 DOI: 10.1021/jp013524+

Pattern Formation Fueled by Dissipation of Chemical Energy:  Conclusive Evidence for the Formation of a Convective Torus1 Bice S. MartincighReuben H. Simoyi pp 482–489 DOI: 10.1021/jp012502k

A Thermodynamic-Probabilistic Analysis of Diverse Homogeneous Stoichiometric Chemical Reactions Moishe Garfinkle pp 490–497 DOI: 10.1021/jp013048n

Absolute Kinetic Rate Constants and Activation Energies for the Formation of Grignard Reagents Bridget J. Beals, Zainab I. Bello, Kathleen P. Cuddihy, Ethan M. Healy, Stephanie E. Koon-Church, Jane M. Owens, Cynthia E. Teerlinck, and Walter J. Bowyer pp 498–503 DOI: 10.1021/jp013357d

The DDCI Method Applied to Reactivity:  Chemiluminescent Decomposition of Dioxetane E. Rodríguez and M. Reguero pp 504–509 DOI: 10.1021/jp0117011

Multiprotonation of Benzene:  A Theoretical Study Raman Sumathy and Eugene S. Kryachko pp 510–519 DOI: 10.1021/jp012052w

Ab Initio Study of the Reaction Mechanisms of NiO and NiS with H2 Der-Yan Hwang and Alexander M. Mebel pp 520–528 DOI: 10.1021/jp012650a

Origin of Na+/K+ Selectivity of the Guanine Tetraplexes in Water:  The Theoretical Rationale Jiande Gu and Jerzy Leszczynski pp 529–532 DOI: 10.1021/jp012739g

Through-Space Charge and Dipolar Effects in Substituted Ethanes and 1,1,1-Trifluoroethanes Elizabeth M. Nolan and R. G. Linck pp 533–543 DOI: 10.1021/jp012969v Supporting Info

Color Changes Caused by Conformational Polymorphism:  Optical-Crystallography, Single-Crystal Spectroscopy, and Computational Chemistry Lian Yu pp 544–550 DOI: 10.1021/jp013019c

Clustering of Hydrogen Molecules around a Molecular Cation:  The Li3+(H2)n Clusters (n = 1 − 6) Mario Barbatti, Ginette Jalbert, and Marco Antonio Chaer Nascimento pp 551–555 DOI: 10.1021/jp013159m

Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2 S. P. J. Rodrigues, J. A. Sabín, and A. J. C. Varandas pp 556–562 DOI: 10.1021/jp013482p

Coordinate Systems and the Calculation of Molecular Properties Michael J. Potter and Michael K. Gilson pp 563–566 DOI: 10.1021/jp0135407

Cooperative Hydrogen- and πH-Bonded Interactions Involving Water and the Ethylenic Double Bond Donald B. DuPré and M. Cecilia Yappert pp 567–574 DOI: 10.1021/jp013556x

A Theoretical Study of Substituent Effects on Germanium−Phosphorus Triple Bonds Chin-Hung Lai, Ming-Der Su, and San-Yan Chu pp 575–579 DOI: 10.1021/jp0140015

Issue 04

Visible to Near-Infrared Ultrafast Spectroscopy of a Quasi-One-Dimensional Halogen-Bridged Mixed-Valence Metal Complex [Pt(en)2][Pt(en)2Cl2](ClO4)4 Atsushi Sugita, Tomoshige Furuhi, Masahiro Yamashita, and Takayoshi Kobayashi pp 581–588 DOI: 10.1021/jp003651q

Self-diffusion of Alkali Ions in Aqueous Solutions of Crown Ether Complexes Fernando Hallwass, M. Engelsberg, and A. M. Simas pp 589–594 DOI: 10.1021/jp012695b

Reactions of Laser-Ablated Rhenium Atoms with Carbon Dioxide:  Matrix Infrared Spectra and Density Functional Calculations on OReCO, O2ReCO, ORe(CO)2, O2Re(CO)2, OReCO-, and ORe(CO)2- Binyong Liang and Lester Andrews pp 595–602 DOI: 10.1021/jp013184s

Gas-Phase Ion−Molecule Reactions in C3F6 Kenzo Hiraoka, Kiyotoshi Takao, Tomoyuki Iino, Fumiyuki Nakagawa, Hiroko Suyama, and Takayuki MizunoShinichi Yamabe pp 603–611 DOI: 10.1021/jp0116306

Experimental and Model Studies of Oscillations, Photoinduced Transitions, and Steady States in the Ru(bpy)32+-Catalyzed Belousov−Zhabotinsky Reaction under Different Solute Compositions Takashi Amemiya, Tetsuya Yamamoto, Takao Ohmori, and Tomohiko Yamaguchi pp 612–620 DOI: 10.1021/jp012717u

Mechanism for the Formaldehyde to Formic Acid and the Formic Acid to Carbon Dioxide Conversions Mediated by an Iron-Oxo Species Takashi Yumura, Tatsuhiko Amenomori, Yoshihisa Kagawa, and Kazunari Yoshizawa pp 621–630 DOI: 10.1021/jp0122225

Electronic Transitions in Tetrathiafulvalene and Its Radical Cation:  A Theoretical Contribution Rosendo Pou-Amérigo, Enrique Ortí, Manuela Merchán, Mercedes Rubio, and Pedro M. Viruela pp 631–640 DOI: 10.1021/jp013634g

2:1 Dioctahedral Smectites as a Selective Sorbent for Dioxins and Furans:  Reactivity Index Study Abhijit Chatterjee, Takashi Iwasaki, and Takeo Ebina pp 641–648 DOI: 10.1021/jp0127418

A Ferrocene−C60−Dinitrobenzene Triad:  Synthesis and Computational, Electrochemical, and Photochemical Studies Francis D'Souza, Melvin E. Zandler, Phillip M. Smith, Gollapalli R. Deviprasad, Klykov Arkady, Mamoru Fujitsuka, and Osamu Ito pp 649–656 DOI: 10.1021/jp0136415 Supporting Info

Extension of the Karplus Relationship for NMR Spin−Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Cyclopentane Anan Wu, Dieter Cremer, Alexander A. Auer, and Jürgen Gauss pp 657–667 DOI: 10.1021/jp013160l

Hydrogen Bonding in Monomers and Dimers of 2-Aminoethanol Igor Vorobyov, M. Cecilia Yappert, and Donald B. DuPré pp 668–679 DOI: 10.1021/jp013211e Supporting Info

ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60:  Role of Aromaticity in the Opening Process Stephan Irle, Yves Rubin, and Keiji Morokuma pp 680–688 DOI: 10.1021/jp0139282

Influence of Dissolved Gas on van der Waals Forces between Bubbles and Particles N. MishchukJ. Ralston, and D. Fornasiero pp 689–696 DOI: 10.1021/jp0118221

Issue 05

Ultrafast Nonlinear Spectroscopic Techniques in the Gas Phase and Their Density Matrix Representation Bruna I. Grimberg, Vadim V. Lozovoy, and Marcos DantusShaul Mukamel pp 697–718 DOI: 10.1021/jp010451l

Multiconfiguration Time-Dependent Hartree Dynamics on an ab Initio Reaction Surface:  Ultrafast Laser-Driven Proton Motion in Phthalic Acid Monomethylester H. Naundorf, G. A. Worth, H.-D. Meyer, and O. Kühn pp 719–724 DOI: 10.1021/jp013652y

Photoinduced Charge Transfer Dissociation of Al+ - Ethene, - Propene, and - Butene W.-Y. Lu, R.-G. Liu, T.-H. Wong, J. Chen, and P. D. Kleiber pp 725–730 DOI: 10.1021/jp0132679

Ab Initio Study of Lower Energy Phenol−Water1≤n≤4 Complexes:  Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer Eugene S. Kryachko and Hiroshi Nakatsuji pp 731–742 DOI: 10.1021/jp012203v

Parametric Study of NCl(a1Δ) and NCl(b1Σ) from the Reaction of Cl/Cl2/He + HN3/He Liping Duo, Shukai Tang, Jian Li, Xiangde Min, Fengting Sang, and Bailing Yang pp 743–746 DOI: 10.1021/jp012339t

Spectroscopy and Predissociation of Acetylene in the np Gerade Rydberg States Kazuhide Tsuji, Naoko Arakawa, Akio Kawai, and Kazuhiko Shibuya pp 747–753 DOI: 10.1021/jp015508i

Four-Photon Excitation of 2,2‘-Dimethyl-p-terphenyl Ignacy Gryczynski, Grzegorz Piszczek, Zygmunt Gryczynski, and Joseph R. Lakowicz pp 754–759 DOI: 10.1021/jp012860n

Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure S. Šašić, V. H. Segtnan, and Y. Ozaki pp 760–766 DOI: 10.1021/jp013436p

Selective Hydrogenation of Acetylene in an Ethylene Rich Flow:  Results of Kinetic Simulations Jason Gislason, Wensheng Xia, and Harrell Sellers pp 767–774 DOI: 10.1021/jp011238s

Adsorption to Ice of n-Alcohols (Ethanol to 1-Hexanol), Acetic Acid, and Hexanal O. Sokolov and J. P. D. Abbatt pp 775–782 DOI: 10.1021/jp013291m

Ab Initio Studies of MgNen+ Complexes with n = 1−4 Anne-Marie Sapse pp 783–784 DOI: 10.1021/jp0123482

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. I. Hydrides of Group 4 Shiro Koseki, Yohei Ishihara, Hiroaki Umeda, Dmitri G. Fedorov, and Mark S. Gordon pp 785–794 DOI: 10.1021/jp012644e

On Relativity, Bonding, and Valence Electron Distribution Shu-guang Wang, Wenjian Liu, and W. H. Eugen Schwarz pp 795–803 DOI: 10.1021/jp015507q

A Comparative Theoretical Study on DMABN:  Significance of Excited State Optimized Geometries and Direct Comparison of Methodologies Andreas B. J. Parusel, Wolfgang Rettig, and Wibke Sudholt pp 804–815 DOI: 10.1021/jp015513m

Acyclic N10 Fails as a High Energy Density Material Douglas L. Strout pp 816–818 DOI: 10.1021/jp0132073

High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities Boris Galabov, Yukio Yamaguchi, Richard B. Remington, and Henry F. Schaefer III pp 819–832 DOI: 10.1021/jp013297b

Electronic Spectrum of Silicon Monosulfide:  Configuration Interaction Study Surya Chattopadhyaya, Anjan Chattopadhyay, and Kalyan Kumar Das pp 833–841 DOI: 10.1021/jp013332e

What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights? Benjamin J. Lynch and Donald G. Truhlar pp 842–846 DOI: 10.1021/jp014002x Supporting Info

Can the Radical Anion of Alkyl-2-cyanoacrylates Initiate Anionic Polymerization of These Instant Adhesive Monomers? Nicole R. Brinkmann and Henry F. Schaefer IIICynthia T. Sanderson and Charles Kutal pp 847–853 DOI: 10.1021/jp014130l Supporting Info

Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation Hiroshi Yokoyama, Hidekazu Wantanabe, Takuichiro Omi, Shun-ichi Ishiuchi, and Masaaki Fujii: p 854 DOI: 10.1021/jp014309w

Issue 06

First Spectroscopic Observation of Gas-Phase HOONO Sergey A. Nizkorodov and Paul O. Wennberg pp 855–859 DOI: 10.1021/jp013598l

Chemical Reactions of Nitrogen Oxides on the Surface of Oxide, Carbonate, Soot, and Mineral Dust Particles:  Implications for the Chemical Balance of the Troposphere V. H. Grassian pp 860–877 DOI: 10.1021/jp012139h

Measuring Intramolecular Charge Transfer via Coherent Generation of THz Radiation Matthew C. Beard, Gordon M. Turner, and Charles A. Schmuttenmaer pp 878–883 DOI: 10.1021/jp013603l

Evaluation of Electronic Coupling in a Donor-Bridge-Acceptor Molecule:  A Fluorescence Polarization Anisotropy Investigation Laura F. Cooley, Hai Han, and Matthew B. Zimmt pp 884–892 DOI: 10.1021/jp013030c Supporting Info

Orientation Dependence in C60 Surface-Impact Collisions Qi-Heng Tang, Keith Runge, Hai-Ping Cheng, and Frank E. Harris pp 893–896 DOI: 10.1021/jp012951k

Electroabsorption Spectroscopic Studies of Dipolar Ruthenium(II) Complexes Possessing Large Quadratic Nonlinear Optical Responses Benjamin J. Coe, James A. Harris, and Bruce S. Brunschwig pp 897–905 DOI: 10.1021/jp012320q

Infrared Spectra of Size Selected Cl-−(D2)n and F-−(D2)n Anion Clusters D. A. Wild, P. S. Weiser, Z. M. Loh, and E. J. Bieske pp 906–910 DOI: 10.1021/jp0129075

Semiclassical Assignment of the Vibrational Spectrum of N2O Holger WaalkensChristof JungHoward S. Taylor pp 911–924 DOI: 10.1021/jp013057w

A New Cluster Pair Method of Determining Absolute Single Ion Solvation Energies Demonstrated in Water and Applied to Ammonia Thomas R. Tuttle, Jr. and Syd MalaxosJames V. Coe pp 925–932 DOI: 10.1021/jp013242+

Energy, Enthalpy, and Volume Change of Hydrogen-Bond Formation in Large, Charged, Water Vapor Clusters, H+(H2O)c, Determined from Mass Spectral Distributions G. E. WalrafenY. C. ChuH. R. Carlon pp 933–937 DOI: 10.1021/jp013612u

Absolute Rate Constants for Collisional Vibrational Relaxation in Dense Vibrational Regions of S1 p-Difluorobenzene Todd A. Stone and Charles S. Parmenter pp 938–944 DOI: 10.1021/jp0121365

Kinetics of the Gas-Phase Reaction of Some Unsaturated Alcohols with the Nitrate Radical Jun Noda, Gunnar Nyman, and Sarka Langer pp 945–951 DOI: 10.1021/jp012329s

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms Luis R. Domingo, Manuel Arnó, Renato Contreras, and Patricia Pérez pp 952–961 DOI: 10.1021/jp012603i

Effects of Vibrational Frequency Correlations on Two-Dimensional Infrared Spectra Nien-Hui Ge, Martin T. Zanni, and Robin M. Hochstrasser pp 962–972 DOI: 10.1021/jp011768o

Rate Constants for the Gas-Phase Reactions of Silylene with Methanol, Deuterated Methanol, and Water Ula N. Alexander, Keith D. King, and Warren D. Lawrance pp 973–981 DOI: 10.1021/jp012773v

Adsorption of Atmospheric Gases at the Air−Water Interface. 4:  The Influence of Salts Evangelia Demou and D. J. Donaldson pp 982–987 DOI: 10.1021/jp0128628

Propagation Failure in an Array of Oregonator Cells and Irreversible Thermodynamics of an Assembly of Discrete Systems Daniel BarragánByung Chan Eu pp 988–996 DOI: 10.1021/jp012854r

Negative Ion Chemistry of Ozone in the Gas Phase Skip Williams, Meghann F. Campos, Anthony J. Midey, Susan T. Arnold, Robert A. Morris, and Albert A. Viggiano pp 997–1003 DOI: 10.1021/jp012929r

Photodissociation of ClONO2 at 235 nm:  Final Product Yields and Energy Partitioning Peng Zou, Jiho Park, Bridget A. Schmitz, Trieu Nguyen, and Simon W. North pp 1004–1010 DOI: 10.1021/jp013099k

A Theoretical Investigation of Excited-State Properties of the Adenine−Uracil Base Pair M. K. Shukla and Jerzy Leszczynski pp 1011–1018 DOI: 10.1021/jp004551n

On the Nature of C−Li Bonding in Lithiated Hydrocarbons and Lithiocarbons R. Ponec and J. RoithováX. GironésL. Lain and A. TorreR. Bochicchio pp 1019–1025 DOI: 10.1021/jp012256c

Isomerization of 2,3-Dihydrofuran and 5-Methyl-2,3-dihydrofuran:  Quantum Chemical and Kinetics Calculations Faina Dubnikova and Assa Lifshitz pp 1026–1034 DOI: 10.1021/jp012714h

Theoretical Study on the Structure, Stability, and Tautomerism of 2-Aza-21-carba-23-X(thia or oxa)-Porphyrin Isomers Youngdae Joo, Kyoung K. Baeck, and Chang-Hee Lee pp 1035–1045 DOI: 10.1021/jp0128271

Structure of a Metal Ion Binding Site in β-Lactamase:  Quantum Mechanical Study of the Influence of Hydrogen-Bonding Network and Backbone Constraints Lars Olsen, Jens Antony, and Lars HemmingsenKurt V. Mikkelsen pp 1046–1053 DOI: 10.1021/jp0127972

G3(MP2) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of [3]-Radialene and Related Compounds Donald W. Rogers and Frank J. McLafferty pp 1054–1059 DOI: 10.1021/jp0130564

Theoretical Investigation of 19F NMR Chemical Shielding of Alkaline-Earth-Metal and Alkali-Metal Fluorides Shu-Hui Cai, Zhong Chen, and Hui-Lin Wan pp 1060–1066 DOI: 10.1021/jp013503f

Absolute Heat of Formation and Singlet−Triplet Splitting for HCCN John C. Poutsma, Stephanie D. Upshaw, Robert R. Squires, and Paul G. Wenthold pp 1067–1073 DOI: 10.1021/jp013653q Supporting Info

A Flexible All-Atom Model of Dimethyl Sulfoxide for Molecular Dynamics Simulations Matthew L. Strader and Scott E. Feller pp 1074–1080 DOI: 10.1021/jp013658n

A High-Level Theoretical Study on the Gas-Phase Identity Methyl Transfer Reactions Ikchoon Lee, Chang Kon Kim, Chang Kook Sohn, Hong Guang Li, and Hai Whang Lee pp 1081–1087 DOI: 10.1021/jp013690h Supporting Info

Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT Serguei Patchkovskii and Tom Ziegler pp 1088–1099 DOI: 10.1021/jp014184v Supporting Info

Self-Association of Formamide in Carbon Tetrachloride Solutions:  An Experimental and Quantum Chemistry Vibrational and Thermodynamic Study A. C. Gómez Marigliano and E. L. Varetti pp 1100–1106 DOI: 10.1021/jp011060+

Issue 07

Influencing Strong Field Excitation Dynamics through Molecular Structure Noel P. Moore, Alexei N. Markevitch, and Robert J. Levis pp 1107–1112 DOI: 10.1021/jp012985s

Thermochemistry, Reaction Paths, and Kinetics on the Hydroperoxy-Ethyl Radical Reaction with O2:  New Chain Branching Reactions in Hydrocarbon Oxidation Joseph W. Bozzelli and Chad Sheng pp 1113–1121 DOI: 10.1021/jp013604d

The Mechanism of Surface Electron Ejection by Laser Excited Metastable Molecules S. Altunata, K. L. Cunningham, M. Canagaratna, R. Thom, and R. W. Field pp 1122–1130 DOI: 10.1021/jp012219l

Vibrational Coherence Due to Promoting Mode Activity in the Relaxation Dynamics of the Class III Mixed-Valence Molecule [Ru2TIEDCl4]+ Timothy W. Marin, Bradley J. Homoelle, Kenneth G. Spears, and Joseph T. HuppLarry O. Spreer pp 1131–1143 DOI: 10.1021/jp0124490

State-to-State Differential Cross Sections by Velocity Mapping for Rotational Excitation of CO by Ne K. Thomas Lorenz and David W. ChandlerGeorge C. McBane pp 1144–1151 DOI: 10.1021/jp013441t Supporting Info

Ultrafast Electron Transfer in the [Co(Cp)2|V(CO)6] Radical Pair Timothy W. Marin, Bradley J. Homoelle, and Kenneth G. Spears pp 1152–1166 DOI: 10.1021/jp012934v

Field-Modulating Modes of Solvents for Describing Electrostatic Intermolecular Vibrational Interactions in Solution Hajime Torii pp 1167–1172 DOI: 10.1021/jp013573m

Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains Tom K. Woo, Peter Margl, Peter E. Blöchl, and Tom Ziegler pp 1173–1182 DOI: 10.1021/jp0135860

Studies of the Excited State Dynamics of N2O2 by Dissociative Photodetachment of N2O2- Runjun Li and Robert E. Continetti pp 1183–1189 DOI: 10.1021/jp013330u

Theoretical Calculations and Infrared Absorption Spectra of ap- and sp-Methyl Vinyl Ketone in Solid Ar K. Sankaran and Yuan-Pern Lee pp 1190–1195 DOI: 10.1021/jp013362h

Infrared Spectra and Density Functional Calculations for Early First-Row Transition Metal Nitrosyls in Solid Neon Lester Andrews and Xuefeng Wang pp 1196–1204 DOI: 10.1021/jp013443d

Solvation of the Cl-·H2O Complex in CCl4 Clusters:  The Effect of Solvent-Mediated Charge Redistribution on the Ionic H-Bond William H. Robertson, Gary H. Weddle, Jude A. Kelley, and Mark A. Johnson pp 1205–1209 DOI: 10.1021/jp0137468

Measuring Heterogeneous Uptake Coefficients of Gases on Solid Particle Surfaces with a Knudsen Cell Reactor:  Complications Due to Surface Saturation and Gas Diffusion into Underlying Layers P. Li, H. A. Al-Abadleh, and V. H. Grassian pp 1210–1219 DOI: 10.1021/jp011828q

Uptake of HCl(g) and HBr(g) on Ethylene Glycol Surfaces as a Function of Relative Humidity and Temperature Y. Q. Li, H. Z. Zhang, and P. DavidovitsJ. T. Jayne, C. E. Kolb, and D. R. Worsnop pp 1220–1227 DOI: 10.1021/jp012861f

Study of the Bray−Liebhafsky Reaction by On-Line Mass Spectrometry Barbora Láňová and Jan Vřešt'ál pp 1228–1232 DOI: 10.1021/jp012880p

Measurement of Radical Quantum Yields from Formaldehyde Photolysis between 269 and 339 nm Geoffrey D. Smith, Luisa T. Molina, and Mario J. Molina pp 1233–1240 DOI: 10.1021/jp013180n

Electron Transfer Properties of Singlet Oxygen and Promoting Effects of Scandium Ion Shunichi Fukuzumi, Shunsuke Fujita, Tomoyoshi Suenobu, Hiroko Yamada, Hiroshi Imahori, Yasuyuki Araki, and Osamu Ito pp 1241–1247 DOI: 10.1021/jp013829o

Proton Transfer in Anthocyanins and Related Flavylium Salts. Determination of Ground-State Rate Constants with Nanosecond Laser Flash Photolysis Antonio L. Maçanita, Paulo F. Moreira, Jr., João C. Lima, Frank H. Quina, Chang Yihwa, and Carolina Vautier-Giongo pp 1248–1255 DOI: 10.1021/jp0140421

Mechanism of the Reaction C2H5 + O2 from 298 To 680 K E. W. Kaiser pp 1256–1265 DOI: 10.1021/jp013089j

Investigation of Barriers To Conformational Interchange in Oligothiophenes and Oligo(Thienyl)furans Gerardo A. Diaz-Quijada, Noham Weinberg, Steven Holdcroft, and B. Mario Pinto pp 1266–1276 DOI: 10.1021/jp011783t Supporting Info

Conformational Analysis of Oligothiophenes and Oligo(thienyl)furans by Use of a Combined Molecular Dynamics/NMR Spectroscopic Protocol Gerardo A. Diaz-Quijada, Noham Weinberg, Steven Holdcroft, and B. Mario Pinto pp 1277–1285 DOI: 10.1021/jp011784l Supporting Info

Excited States of Iodide Anions in Water:  A Comparison of the Electronic Structure in Clusters and in Bulk Solution Stephen E. Bradforth and Pavel Jungwirth pp 1286–1298 DOI: 10.1021/jp013068p

Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals Mercè Deumal, Michael J. Bearpark, Juan J. Novoa, and Michael A. Robb pp 1299–1315 DOI: 10.1021/jp015512u Supporting Info

A Generalized-Born Solvation Model for Macromolecular Hybrid-Potential Calculations Eric Pellegrini and Martin J. Field pp 1316–1326 DOI: 10.1021/jp0135050 Supporting Info

Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods Jasna J. Klicić, Richard A. Friesner, Shi-Yi Liu, and Wayne C. Guida pp 1327–1335 DOI: 10.1021/jp012533f

MD Simulation Studies of Selective Solvation in Methanol−Water Mixtures:  An Effect of the Charge Density of a Solute Ewa Hawlicka and Dorota Swiatla-Wojcik pp 1336–1345 DOI: 10.1021/jp012662w

Properties of C−C Bonds in n-Alkanes:  Relevance to Cracking Mechanisms Ken C. Hunter and Allan L. L. East pp 1346–1356 DOI: 10.1021/jp0129030

An Ab Initio Investigation of the Ground and Excited Electronic State Properties of a Series of Bromine- and Iodine-Containing Singlet Carbenes Sheryl A. Drake, Jean M. Standard, and Robert W. Quandt pp 1357–1364 DOI: 10.1021/jp012967a

Vibrational Analysis of Methylcobalamin Tadeusz Andruniow, Marek Z. Zgierski, and Pawel M. Kozlowski pp 1365–1373 DOI: 10.1021/jp013271k Supporting Info

Atom Scrambling of Linear C5 in the Gas Phase:  a Joint Experimental and Theoretical Study Suresh Dua and John H. Bowie pp 1374–1380 DOI: 10.1021/jp013060f Supporting Info

Relative Stabilities of Three Low-Energy Tautomers of Cytosine:  A Coupled Cluster Electron Correlation Study Géza Fogarasi pp 1381–1390 DOI: 10.1021/jp013067x

Theoretical Study of the Dipole-Bound Excited States of I-(H2O)4 Fernando D. Vila and Kenneth D. Jordan pp 1391–1397 DOI: 10.1021/jp013169n

Monitoring of the Heterogroup Twisting Dynamics in Phenol Type Molecules via Different Characteristic Free-Electron-Transfer Products Ortwin Brede, Ralf Hermann, Wolfgang Naumann, and Sergej Naumov pp 1398–1405 DOI: 10.1021/jp013334z

Long-lived Gas-phase Dianions Containing Tetrahedrally Coordinated Oxygen Atoms:  O(BN) and O(C2) Andreas Dreuw, Heike Schweinsberg, and Lorenz S. Cederbaum pp 1406–1408 DOI: 10.1021/jp013377f

The Hydration Free Energy of Aqueous Na+ and Cl- at High Temperatures Predicted by ab Initio/Classical Free Energy Perturbation:  973 K with 0.535 g/cm3 and 573 K with 0.725 g/cm3 Wenbin Liu, Shinichi Sakane, Robert H. Wood, and Douglas J. Doren pp 1409–1418 DOI: 10.1021/jp013568i

Matrix Isolation Study of the Reaction of CrCl2O2 with NH3:  Synthesis and Characterization of ClCr(O)2NH2 Susan R. Anderson and Bruce S. Ault pp 1419–1424 DOI: 10.1021/jp013609a

Ab Initio Quantum Chemical Study of the Coordination Preferences and Catalytic Role of Cu+ Ions in the Dehydration Reactions of Hydroxyformaldoxime Conformers and the Oxidation of HCN to Hydroxyformaldoxime by Hydrogen Peroxide Dimitrios A. Pantazis, Athanassios C. Tsipis, and Constantinos A. Tsipis pp 1425–1440 DOI: 10.1021/jp013700e Supporting Info

N-Amination of Peptides:  A Theoretical Study Carlos Alemán pp 1441–1449 DOI: 10.1021/jp0139078

An ab Initio Study of the Interaction of SCN- with a Silver Electrode:  The Prediction of Vibrational Frequencies F. Tielens, M. Saeys, E. Tourwé, G. B. Marin, A. Hubin, and P. Geerlings pp 1450–1457 DOI: 10.1021/jp013992j

Photodecarboxylation Study of Carboxy-Substituted N-Alkylphthalimides in Aqueous Solution:  Time Resolved UV−Vis Spectroscopy and Conductometry Helmut GörnerMichael Oelgemöller and Axel G. Griesbeck pp 1458–1464 DOI: 10.1021/jp011090c

Dehydrogenation vs Oxygenation in Photosensitized Oxidation of 9-Substituted 10-Methyl-9,10-dihydroacridine in the Presence of Scandium Ion Shunichi Fukuzumi, Shunsuke Fujita, Tomoyoshi Suenobu, Hiroshi Imahori, Yasuyuki Araki, and Osamu Ito pp 1465–1472 DOI: 10.1021/jp0128729 Supporting Info

Issue 08

Investigating the Phase-Dependent Reactivity of Chlorine Dioxide Using Resonance Raman Spectroscopy Philip J. Reid pp 1473–1482 DOI: 10.1021/jp013491y

Investigation of Interligand Electron Transfer in Polypyridyl Complexes of Os(II) Using Femtosecond Polarization Anisotropy Methods:  Examination of Os(bpy)32+ and Os(bpy)2(mab)2+ George B. Shaw, Carter L. Brown, and John M. Papanikolas pp 1483–1495 DOI: 10.1021/jp012924u

A Resonance-Enhanced Multiphoton Ionization and Zero Kinetic Energy Photoelectron Study of the Phenol·Kr and Phenol·Xe van der Waals Complexes Susanne Ullrich, György Tarczay, and Klaus Müller-Dethlefs pp 1496–1503 DOI: 10.1021/jp0123379

H−π Complexes of Acetylene−Ethylene:  A Matrix Isolation and Computational Study K. Sundararajan, K. Sankaran, and K. S. ViswanathanAnant D. Kulkarni and Shridhar R. Gadre pp 1504–1510 DOI: 10.1021/jp012457g Supporting Info

Dissociative Multiple Photoionization of GeCl4:  The Ge(3d,3p,3s) and Cl(2p,2s) Inner-Shell Excitation in the Range 881006 eV Bong Hyun Boo, Jae Kwang Lee, and Norio Saito pp 1511–1517 DOI: 10.1021/jp0130970

Infrared Spectrum of CH3CN−BF3 in Solid Argon Nathan P. Wells and James A. Phillips pp 1518–1523 DOI: 10.1021/jp013261j

FT-EPR Study of the Wavelength Dependence of the Photochemistry of Phenols Alejandro Bussandri and Hans van Willigen pp 1524–1532 DOI: 10.1021/jp013526u

The Role of Phosphorus Dioxide in the H + OH Recombination Reaction:  Ab Initio Quantum Chemical Computation of Thermochemical and Rate Parameters Naomi L. Haworth, George B. Bacskay, and John C. Mackie pp 1533–1541 DOI: 10.1021/jp012649b Supporting Info

Atmospheric Gas-Phase Reactions of Selected Phosphorus-Containing Compounds Pilar Martin, Ernesto C. Tuazon, Roger Atkinson, and A. David Maughan pp 1542–1550 DOI: 10.1021/jp012720d

Photophysical Properties of Coplanar and Twisted 1,4-Bis(9-ethynylanthracenyl)benzene. Rotational Equilibration in the Excited States of Diaryalkynes Kelli Schmieder, Marcia Levitus, Hung Dang, and Miguel A. Garcia-Garibay pp 1551–1556 DOI: 10.1021/jp012775f

Equilibrium Constant for Water Dimerization:  Analysis of the Partition Function for a Weakly Bound System Gregory K. Schenter, Shawn M. Kathmann, and Bruce C. Garrett pp 1557–1566 DOI: 10.1021/jp0129131

Tunable Diode Laser Study of the Reaction OH + ClO → HCl + O2 G. S. Tyndall, C. S. Kegley-Owen, J. J. Orlando, and A. Fried pp 1567–1575 DOI: 10.1021/jp013410y

Binding Energies of Proton-Bound Ether/Alcohol Mixed Dimers Determined by FTICR Radiative Association Kinetics Measurements Travis D. Fridgen and Terry B. McMahon pp 1576–1583 DOI: 10.1021/jp0137569

Ab Initio Topological Analysis of the Electronic Density in n-Butonium Cations and Their van der Waals Complexes Nora B. Okulik, Laura G. Sosa, Pierre M. Esteves, Claudio J. A. Mota, Alicia H. Jubert, and Nélida M. Peruchena pp 1584–1595 DOI: 10.1021/jp0130665

DFT Calculations of the Electron Affinities of Nucleic Acid Bases:  Dealing with Negative Electron Affinities Xifeng Li, Zhongli Cai, and Michael D. Sevilla pp 1596–1603 DOI: 10.1021/jp013337b Supporting Info

Quantum Chemical Study of Degenerate Hydride Shifts in Acyclic Tertiary Carbocations Ivana Vinkovi Vrek, Valerije Vrek, and Hans-Ullrich Siehl pp 1604–1611 DOI: 10.1021/jp013158u Supporting Info

Additivity of the Correlation Energy in Some 3D Organic Molecules Danijela Barić and Zvonimir B. Maksić pp 1612–1618 DOI: 10.1021/jp013659f

Mechanism and Reactivity of Alkane C−H Bond Dissociation on Coordinatively Unsaturated Aluminum Ions, Determined by Theoretical Calculations Dan Frcaşiu and Povilas Lukinskas pp 1619–1626 DOI: 10.1021/jp013724l

Diels−Alder Reactivity of Butadiene and Cyclic Five-Membered Dienes ((CH)4X, X = CH2, SiH2, O, NH, PH, and S) with Ethylene:  A Benchmark Study T. C. Dinadayalane, R. Vijaya, A. Smitha, and G. Narahari Sastry pp 1627–1633 DOI: 10.1021/jp013910r Supporting Info

Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory P. Jeffrey Hay pp 1634–1641 DOI: 10.1021/jp013949w

Origin of Staggered Conformational Preference in Methanol Vojislava Pophristic and Lionel Goodman pp 1642–1646 DOI: 10.1021/jp014287d

Issue 09

Photolysis of Triiodide Studied by Femtosecond Pump−Probe Spectroscopy with Emission Detection Peter Gilch, Ingmar Hartl, Qingrui An, and Wolfgang Zinth pp 1647–1653 DOI: 10.1021/jp0108521

Ring-Opening and -Closure Reaction Dynamics of a Photochromic Dithienylethene Derivative Jan Ern, Arthur T. Bens, Hans-Dieter Martin, Karla Kuldova, H. Peter Trommsdorff, and Carola Kryschi pp 1654–1660 DOI: 10.1021/jp012614b

Multitask Molecular Springs:  Collective Helical Vibrations of R2Sn (R = H, C6H5, C2H3, CCl3) - A Quantum Mechanical Study George V. Papamokos and Ioannis N. Demetropoulos pp 1661–1669 DOI: 10.1021/jp012653n Supporting Info

Visible and Near-Infrared Luminescence of Lanthanide-Containing Dimetallic Triple-Stranded Helicates:  Energy Transfer Mechanisms in the SmIII and YbIII Molecular Edifices Fabiana R. Gonçalves e Silva, Oscar L. Malta, Christine Reinhard, Hans-Ulrich Güdel, Claude Piguet, Jacques E. Moser, and Jean-Claude G. Bünzli pp 1670–1677 DOI: 10.1021/jp012884u

Electron Transfer Quenching and Electrochemiluminescence Comparative Studies of the Systems Containing N-Methylpyridinium Cations and Ru(2,2‘-bipyridine)32+ or Ru(1,10-phenathroline)32+ Complexes Andrzej Kapturkiewicz and Pawel SzrebowatyGonzalo Angulo and Günter Grampp pp 1678–1685 DOI: 10.1021/jp012941j

Chiral Discrimination of Camphorquinone Enantiomers by Cyclodextrins:  A Spectroscopic and Photophysical Study Pietro Bortolus, Giancarlo Marconi, and Sandra MontiBernd Mayer pp 1686–1694 DOI: 10.1021/jp0121217

Small Clusters of Water Adsorbed on the Bilayer-Terminated Ice Surface:  Infrared Reflection Adsorption Spectra and Quantum Chemical Calculations Alexander Pelmenschikov and Hirohito Ogasawara pp 1695–1700 DOI: 10.1021/jp012971m

Use of Isosbestic Points for Determination of Quantum Efficiency in Transient Absorption Spectroscopy Yanong Han and Lee H. Spangler pp 1701–1707 DOI: 10.1021/jp013717x

Preferential Solvation of Coumarin 153 - The Role of Hydrogen Bonding Robert Królicki and Włodzimierz JarzbaMehran Mostafavi and Isabelle Lampre pp 1708–1713 DOI: 10.1021/jp013916g

Collision-Induced Dissociation by Helium:  A Piecewise Construction of the Cross Section L. Poisson, P. de Pujo, V. Brenner, A.-L. Derepas, J.-P. Dognon, and J.-M. Mestdagh pp 1714–1726 DOI: 10.1021/jp012964y

Femtosecond Probing of a 2c/3e Disulfide Bond Making in Liquid Phase Y. Gauduel, T. Launay, and A. Hallou pp 1727–1732 DOI: 10.1021/jp0123684

A Computational Study of the Reaction of Methyl Formate with ·H and ·CH3 Radicals David A. Good and Joseph S. Francisco pp 1733–1738 DOI: 10.1021/jp012905k

Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene Jeffrey W. Hudgens and Carlos Gonzalez pp 1739–1745 DOI: 10.1021/jp013862a Supporting Info

Theoretical Study on Mechanism of the 3CH2 + N2O Reaction Jian-jun Liu, Yi-hong Ding, Ji-kang Feng, Yu-guo Tao, and Chia-chung Sun pp 1746–1764 DOI: 10.1021/jp0124084

Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls:  A Density Functional Theory Study Sundaram Arulmozhiraja, P. Christopher Selvin, and Toshihiro Fujii pp 1765–1769 DOI: 10.1021/jp013558h

A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules Betsy M. Rice and Jennifer J. Hare pp 1770–1783 DOI: 10.1021/jp012602q Supporting Info

Red- versus Blue-Shifting Hydrogen Bonds:  Are There Fundamental Distinctions? Steve Scheiner and Tapas Kar pp 1784–1789 DOI: 10.1021/jp013702z

Intermolecular Potentials for Ammonia-Aqueous Mixture J. RzepkowskaN. UrasJ. SadlejV. Buch pp 1790–1796 DOI: 10.1021/jp013798x

Modeling C5H5 with Atoms or Effective Group Potential in Lanthanide Complexes:  Isolobality Not the Determining Factor Laurent Maron and Odile EisensteinFabienne Alary and Romuald Poteau pp 1797–1801 DOI: 10.1021/jp013693u

Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry Joseph Crystal, Linda Yu Zhang, Richard A. Friesner, and George W. Flynn pp 1802–1814 DOI: 10.1021/jp012629+

The Infrared and Raman Spectra of Fullerene C70. DFT Calculations and Correlation with C60 Vincenzo Schettino, Marco Pagliai, and Gianni Cardini pp 1815–1823 DOI: 10.1021/jp012680d

Core Ionization Energies, Mean Dipole Moment Derivatives, and Simple Potential Models for B, N, O, F, P, Cl, and Br Atoms in Molecules Roberto L. A. Haiduke, Anselmo E. de Oliveira, and Roy E. Bruns pp 1824–1833 DOI: 10.1021/jp013587s

Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. I. Fixed Proton Donor−Acceptor Separation Philip M. Kiefer and James T. Hynes pp 1834–1849 DOI: 10.1021/jp0134244

Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. II. Inclusion of the Hydrogen Bond Vibration Philip M. Kiefer and James T. Hynes pp 1850–1861 DOI: 10.1021/jp013425w

Solvent Effects on Hydrogen Bonds - A Theoretical Study Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka pp 1862–1871 DOI: 10.1021/jp013677x

Possible Reaction Pathway of HN3 + N5+ and Stability of the Products' Isomers Li Jie Wang, Qian Shu Li, Peter Warburton, and Paul G. Mezey pp 1872–1876 DOI: 10.1021/jp013865n

The Reaction of CH2 (X3B1) with O2 (X3 ):  A Theoretical CASSCF/CASPT2 Investigation B.-Z. Chen, J. M. Anglada, M.-B. Huang, and F. Kong pp 1877–1884 DOI: 10.1021/jp014319x Supporting Info

Issue 10

Noboru Mataga: Fifty Years of Research on Chemistry with Light pp 1885–1886 DOI: 10.1021/jp0145356

Colleagues of Noboru Mataga p 1887 DOI: 10.1021/jp014537q

Publication List of Noboru Mataga pp 1888–1902 DOI: 10.1021/jp014536y

Uphill Photooxidation of NADH Analogues by Hexyl Viologen Catalyzed by Zinc Porphyrin-Linked Fullerenes Shunichi Fukuzumi, Hiroshi Imahori, Ken Okamoto, Hiroko Yamada, Mamoru Fujitsuka, Osamu Ito, and Dirk M. Guldi pp 1903–1908 DOI: 10.1021/jp011613g

Excited-State Kinetics of the Carotenoid S1 State in LHC II and Two-Photon Excitation Spectra of Lutein and β-Carotene in Solution:  Efficient Car S1→Chl Electronic Energy Transfer via Hot S1 States? Peter J. Walla, Patricia A. Linden, Kaoru Ohta, and Graham R. Fleming pp 1909–1916 DOI: 10.1021/jp011495x

The Role Played by Orbital Energetics in Solvent Mediated Electronic Coupling† R. Kaplan, A. M. Napper, D. H. Waldeck, and M. B. Zimmt pp 1917–1925 DOI: 10.1021/jp011603f

Microscopic Solvation of Acetonitrile to 9,9‘-Bianthryl Studied in Gas Phase Clusters:  Polar Excited State Formation Katsuhiro Tanaka and Kenji Honma pp 1926–1932 DOI: 10.1021/jp0118064

High Time Resolution Q-Band EPR Study of Sequential Electron Transfer in a Triad Oriented in a Liquid Crystal Ulrich Heinen, Thomas Berthold, Gerd Kothe, Eli Stavitski, Tamar Galili, Haim Levanon, Gary Wiederrecht, and Michael R. Wasielewski pp 1933–1937 DOI: 10.1021/jp011805b

Electron Spin Resonance and Laser Flash Photolysis Study of Radical Addition to Vinyl Acrylate and Related Alkenes Matthias Weber, Igor V. Khudyakov, and Nicholas J. Turro pp 1938–1945 DOI: 10.1021/jp011813s Supporting Info

Saturation Effect in the Temperature Dependence of a Proton Recombination with a Photobase Boiko Cohen and Dan Huppert pp 1946–1955 DOI: 10.1021/jp011915i

Theoretical Investigation of the Directional Electron Transfer in 4-Aminonaphthalimide Compounds Yi Qin Gao and R. A. Marcus pp 1956–1960 DOI: 10.1021/jp011980s Supporting Info

Photophysical, Electrochemical, and Electrogenerated Chemiluminescent Properties of 9,10-Dimethyl-7,12-diphenylbenzo[k]fluoranthene and 9,10-Dimethylsulfone-7,12-diphenylbenzo[k]fluoranthene Eve F. Fabrizio, Andrew Payne, Neil E. Westlund, Allen J. Bard, and Philip P. Magnus pp 1961–1968 DOI: 10.1021/jp012012s

Isomer-Specific Interaction of the Retinal Chromophore with Threonine-118 in Rhodopsin Tomoko Nagata, Tomonori Oura, Akihisa Terakita, Hideki Kandori, and Yoshinori Shichida pp 1969–1975 DOI: 10.1021/jp0124488

Temperature- and Conformation-Dependent Luminescence of Benzanilides Frederick D. Lewis and Weizhong Liu pp 1976–1984 DOI: 10.1021/jp012013k

Association Complexes between Cationic Metallophthalocyanines and Anionic Metalloporphyrins I:  Spectrometric Studies of Electronic Interactions Alexei V. Gusev and Michael A. J. Rodgers pp 1985–1992 DOI: 10.1021/jp013494a

Association Complexes between Cationic Metallophthalocyanines and Anionic Metalloporphyrins II:  Ultrafast Studies of Excited State Dynamics Alexey V. Gusev, Evgeny O. Danilov, and Michael A. J. Rodgers pp 1993–2001 DOI: 10.1021/jp013502n

The Nature of Tunneling Pathway and Average Packing Density Models for Protein-Mediated Electron Transfer Megan L. Jones, Igor V. Kurnikov, and David N. Beratan pp 2002–2006 DOI: 10.1021/jp0133743

Steady-State and Time-Dependent Fluorescence Quenching Studies of the Binding of Anionic Micelles to Polycation Akihito Hashidzume, Katsunori Yoshida, and Yotaro MorishimaPaul L. Dubin pp 2007–2013 DOI: 10.1021/jp0120460

Xylylene Formation from Vibrationally Hot Cyclophanes:  Specific Dissociation Rate Constants of Strained Molecules Yuriko Hosoi, Tomoyuki Yatsuhashi, Ken Ohtakeyama, Seiji Shimizu, Yoshiteru Sakata, and Nobuaki Nakashima pp 2014–2019 DOI: 10.1021/jp0120817

Self-Organization of Highly Stable Electron Donor−Acceptor Complexes via Host−Guest Interactions Evgeny N. Ushakov, Sergey P. Gromov, Artem I. Vedernikov, Ekaterina V. Malysheva, Asya A. Botsmanova, Michael V. Alfimov, Bertil Eliasson, Ulf G. Edlund, James K. Whitesell, and Marye Anne Fox pp 2020–2023 DOI: 10.1021/jp012082z Supporting Info

Ultrafast Excited State Deactivation of Triphenylmethane Dyes Yutaka Nagasawa, Yoshito Ando, Daisuke Kataoka, Hirohisa Matsuda, Hiroshi Miyasaka, and Tadashi Okada pp 2024–2035 DOI: 10.1021/jp012135c

Efficient Energy Transfer and Electron Transfer in an Artificial Photosynthetic Antenna−Reaction Center Complex Gerdenis Kodis, Paul A. Liddell, Linda de la Garza, P. Christian Clausen, Jonathan S. Lindsey, Ana L. Moore, Thomas A. Moore, and Devens Gust pp 2036–2048 DOI: 10.1021/jp012133s

Characterization of Pt Nanoparticles Encapsulated in Al2O3 and Their Catalytic Efficiency in Propene Hydrogenation Jung Whan Yoo, David Hathcock, and Mostafa A. El-Sayed pp 2049–2054 DOI: 10.1021/jp0121318

Influence of Polymer Matrixes on the Photophysical Properties of UV Absorbers Martin Stein, Juergen Keck, Frank Waiblinger, Anja P. Fluegge, Horst E. A. Kramer, Achim Hartschuh, Helmut Port, David Leppard, and Gerhard Rytz pp 2055–2066 DOI: 10.1021/jp012134k

Picosecond Dynamics of Excited 9,9‘-Bianthryl Adsorbed on Porous Glass:  Role of Symmetry Breaking in the Ground State Yasuyuki Tsuboi, Tamami Kumagai, Masato Shimizu, Akira Itaya, Gerd Schweitzer, Frans C. De Schryver, Tsuyoshi Asahi, Hiroshi Masuhara, and Hiroshi Miyasaka pp 2067–2073 DOI: 10.1021/jp012311h

Electron Transfer Involving Nonbonded Superexchange Interactions in Rigid Donor−Acceptor Arrays Aaron S. Lukas, Patrick J. Bushard, and Michael R. Wasielewski pp 2074–2082 DOI: 10.1021/jp012309q Supporting Info

Generation-Dependent Energy Dissipation in Rigid Dendrimers Studied by Femtosecond to Nanosecond Time-Resolved Fluorescence Spectroscopy M. Lor, R. De, S. Jordens, G. De Belder, G. Schweitzer, M. Cotlet, J. Hofkens, T. Weil, A. Herrmann, K. Müllen, M. Van Der Auweraer, and F. C. De Schryver pp 2083–2090 DOI: 10.1021/jp012310p

Excited-State Dynamics of pharaonis Phoborhodopsin Probed by Femtosecond Fluorescence Spectroscopy Hideki KandoriHiroaki TomiokaHiroyuki Sasabe pp 2091–2095 DOI: 10.1021/jp012447f

A Molecular Quantum Description of Spin Alignments in Molecule-Based Ferrimagnets:  Numerical Calculations of Thermodynamic Properties Daisuke Shiomi, Kazunobu Sato, and Takeji Takui pp 2096–2103 DOI: 10.1021/jp0124387

The Excited State Equilibrium between Two Rotational Conformers of a Sterically Restricted Donor−Acceptor Biphenyl As Characterized by Global Fluorescence Decay Analysis Michael Maus and Wolfgang Rettig pp 2104–2111 DOI: 10.1021/jp012432h

Triplet-State Characteristics and Photoionization Behavior of 2,2‘- and 4,4‘-Biphenyldiol Studied by 248 nm Laser Flash Photolysis in Aqueous Solutions J. Mohanty, H. Pal, R. D. Saini, A. V. Sapre, and J. P. Mittal pp 2112–2121 DOI: 10.1021/jp012445v

Oscillatory Excitation Transfer in Dithiaanthracenophane: Quantum Beat in a Coherent Photochemical Process in Solution Iwao Yamazaki, Seiji Akimoto, Tomoko Yamazaki, Shin-ichiro Sato, and Yoshiteru Sakata pp 2122–2128 DOI: 10.1021/jp012455w

Temperature Dependence of Charge-Transfer Fluorescence from Extended and U-shaped Donor−Bridge−Acceptor Systems in Glass-Forming Solvents Marijn Goes, Mattijs de Groot, Mattijs Koeberg, Jan W. Verhoeven, Nigel R. Lokan, Michael J. Shephard, and Michael N. Paddon-Row pp 2129–2134 DOI: 10.1021/jp012507h Supporting Info

Nanoparticle Formation of Vanadyl Phthalocyanine by Laser Ablation of Its Crystalline Powder in a Poor Solvent Yoshiaki Tamaki, Tsuyoshi Asahi, and Hiroshi Masuhara pp 2135–2139 DOI: 10.1021/jp012518a

Intramolecular Excimer Emissions of syn- and anti-[3.3](3,9)Carbazolophanes in Solutions Hideo Ohkita and Shinzaburo ItoMasahide YamamotoYasuo Tohda and Keita Tani pp 2140–2145 DOI: 10.1021/jp0125146

Dipole Solvation:  Nonlinear Effects, Density Reorganization, and the Breakdown of the Onsager Saturation Limit Anatoli Milischuk and Dmitry V. Matyushov pp 2146–2157 DOI: 10.1021/jp012511t

Fluorescence Quenching by Pyridine and Derivatives Induced by Intermolecular Hydrogen Bonding to Pyrrole-Containing Heteroaromatics Jerzy Herbich, Michał Kijak, Anna Zielińska Randolph P. Thummel, and Jacek Waluk pp 2158–2163 DOI: 10.1021/jp012515y

Solvation Dynamics of the Excited 1,2-(p-Cyano-p‘-Methoxydiphenyl)-Ethyne† Naoto Tamai, Tateo Nomoto, Fumio Tanaka, Yoshinori Hirata, and Tadashi Okada pp 2164–2172 DOI: 10.1021/jp0125092

Empirical Formula of Exciton Coherent Domain in Oligomers and Application to LH2 Toshiaki Kakitani and Akihiro Kimura pp 2173–2179 DOI: 10.1021/jp012516q

Laser-Induced Decomposition and Ablation Dynamics Studied by Nanosecond Interferometry. 4. A Polyimide Film Tomokazu Masubuchi, Takuji Tada, Eiji Nomura, Koji Hatanaka, Hiroshi Fukumura, and Hiroshi Masuhara pp 2180–2186 DOI: 10.1021/jp012512l

Molecular Dynamics Simulation Study of the Rotational and Translational Motions of Liquid Acetonitrile Yoshinori Hirata pp 2187–2191 DOI: 10.1021/jp012513d

Solvent Effect of the Hole Migration along a Poly(N-vinylcarbazole) Chain as Revealed by Picosecond Transient Absorption and Dichroism Measurements Hiroshi Miyasaka, Sazzadur R. Khan, and Akira Itaya pp 2192–2199 DOI: 10.1021/jp0125101

Magnetic Field Control of the Back-Electron-Transfer Process Following Photoinduced Electron Transfer (PIET) in Biphenyl/Phenylpyrylium Salts in SDS Micellar Medium Mintu Halder, Partha Pratim Parui, K. R. Gopidas, Deb Narayan Nath, and Mihir Chowdhury pp 2200–2206 DOI: 10.1021/jp012561y

Temperature-Dependent Spin Relaxation:  A Major Factor in Electron Backward Transfer Following the Quenching of *Ru(bpy)32+ by Methyl Viologen Karsten A. Hötzer, Andreas Klingert, Thomas Klumpp, Evgenii Krissinel, Dieter Bürssner, and Ulrich E. Steiner pp 2207–2217 DOI: 10.1021/jp012558e

Dynamics of Photoinduced Electron Transfer in an Amphiphilic A2+-S-D Triad Molecule Masaru Sakomura, Su Lin, Thomas A. Moore, Ana L. Moore, Devens Gust, and Masamichi Fujihira pp 2218–2226 DOI: 10.1021/jp012566v

Effect of the Spin Dephasing on the Photoconductivity-Detected Magnetic Resonance Spectra Observed in the Photolysis of Xanthone and N,N-Diethylaniline in 2-Propanol Akihito Matsuyama and Hisao Murai pp 2227–2231 DOI: 10.1021/jp012563i

Ground- and First-Excited-Singlet-State Electric Dipole Moments of Some Photochromic Spirobenzopyrans in Their Spiropyran and Merocyanine Form M. Bletz, U. Pfeifer-Fukumura, U. Kolb, and W. Baumann pp 2232–2236 DOI: 10.1021/jp012562q

Temperature Effects on Excitation Relaxation Dynamics of the Carotenoid β-Carotene and Its Analogue β-Apo-8‘-carotenal, Probed by Femtosecond Fluorescence Spectroscopy Seiji Akimoto, Iwao Yamazaki, Takahiro Sakawa, and Mamoru Mimuro pp 2237–2243 DOI: 10.1021/jp0125653

Substituent and Solvent Effects on the Nature of the Transitions of Pyrenol and Pyranine. Identification of an Intermediate in the Excited-State Proton-Transfer Reaction T.-H. Tran-Thi, C. Prayer, Ph. Millié, P. Uznanski, and James T. Hynes pp 2244–2255 DOI: 10.1021/jp0125606

Excitons and a Charge-Separated Pair in Thin Crystals of Oxotitanium(IV) Phthalocyanine As Revealed by Femtosecond Time-Resolved Absorption and Time-Correlated Single Photon Counting Minoru Tsushima, Yoshiaki Motojima, Noriaki Ikeda, Hisatomo Yonehara, Hideki Etori, Chyongjin Pac, and Takeshi Ohno pp 2256–2264 DOI: 10.1021/jp0125597

Ultrafast Photo-Dynamics of a Reversible Photochromic Spiropyran Jonathan Hobley, Ursula Pfeifer-Fukumura, Michael Bletz, Tsuyoshi Asahi, Hiroshi Masuhara, and Hiroshi Fukumura pp 2265–2270 DOI: 10.1021/jp012564a

A Molecular Theory for Doubly Resonant IR−UV-vis Sum-Frequency Generation M. Hayashi, S. H. Lin, M. B. Raschke, and Y. R. Shen pp 2271–2282 DOI: 10.1021/jp012633l

Conformation, Distance, and Connectivity Effects on Intramolecular Electron Transfer between Phenylene-Bridged Aromatic Redox Centers S. V. Rosokha, D.-L. Sun, and J. K. Kochi pp 2283–2292 DOI: 10.1021/jp012634d Supporting Info

Spectroscopic and Theoretical Studies of 6-N,N-Dimethyladenine† Andreas B. J. Parusel, Wolfgang Rettig, and Krystyna Rotkiewicz pp 2293–2299 DOI: 10.1021/jp012632t

Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution:  Ab Initio RISM-SCF Study Hirofumi Sato and Fumio Hirata pp 2300–2304 DOI: 10.1021/jp012760h

Picosecond Dynamics of Stepwise Double Proton-Transfer Reaction in the Excited State of the 2-Aminopyridine/Acetic Acid System Hironori Ishikawa, Koichi Iwata, and Hiro-o Hamaguchi pp 2305–2312 DOI: 10.1021/jp012761+

Energy Transport and Trapping in Polymeric Media:  Small-World Networks A. Blumen and F. Jasch pp 2313–2317 DOI: 10.1021/jp012871g

Dipolar Excitonic States of Oligo-Anthrylenes Jacob J. Piet and John M. WarmanMartin Baumgarten and Klaus Müllen pp 2318–2321 DOI: 10.1021/jp012870o

Excited-State Charge Transfer Dynamics of p-Dimethylaminobenzonitrile in Quadrupolar Solvents Sudha Dorairaj and Hyung J. Kim pp 2322–2327 DOI: 10.1021/jp012991o

Energy Transfer between Ru(II) and Os(II) Polypyridyl Complexes Linked to Polystyrene Cavan N. Fleming, Laurence M. Dupray, John M. Papanikolas, and Thomas J. Meyer pp 2328–2334 DOI: 10.1021/jp012990w

Cooperative Photochemical Reaction in Molecular Crystal Induced by Intense Femtosecond Laser Excitation:  Photochromism of Spironaphthooxazine Tsuyoshi Asahi, Mototsugu Suzuki, and Hiroshi Masuhara pp 2335–2340 DOI: 10.1021/jp0129838

A Photon Echo Peak Shift Study of Liquid Water Jens Stenger, Dorte Madsen, Peter Hamm, Erik T. J. Nibbering, and Thomas Elsaesser pp 2341–2350 DOI: 10.1021/jp013104k

UV−vis Subpicosecond Spectroscopy of 4-(9-Anthryl)-N,N‘-dimethylaniline in Polar and Nonpolar Solvents: A Two-Dimensional View of the Photodynamics Monique M. Martin, Pascal Plaza, and Pascale Changenet-BarretAleksander Siemiarczuk pp 2351–2358 DOI: 10.1021/jp013107x

Resonance Raman Spectroscopic Investigation of Directly Linked Zinc(II) Porphyrin Linear Arrays Dae Hong Jeong, Min-Chul Yoon, Sung Moon Jang, and Dongho KimDae Won ChoNaoya Yoshida, Naoki Aratani, and Atsuhiro Osuka pp 2359–2368 DOI: 10.1021/jp0132331

Peralkylated Tetrasilanes:  Conformational Dependence of the Photoelectron Spectrum Heather A. Fogarty, Hayato Tsuji, Donald E. David, Carl-Henrik Ottosson, Masahiro Ehara, Hiroshi Nakatsuji, Kohei Tamao, and Josef Michl pp 2369–2373 DOI: 10.1021/jp013458b

Solvation Dynamics of the Hydrated Electron Depends on Its Initial Degree of Electron Delocalization Patanjali Kambhampati, Dong Hee Son, Tak W. Kee, and Paul F. Barbara pp 2374–2378 DOI: 10.1021/jp014291p

Issue 11

Balance of the Deactivation Channels of the First Excited Singlet State of Phenols:  Effect of Alkyl Substitution, Sterical Hindrance, and Solvent Polarity R. Hermann, G. R. Mahalaxmi, T. Jochum, S. Naumov, and O. Brede pp 2379–2389 DOI: 10.1021/jp013976m

Dynamic Solvation of Aminophthalimides in Solvent Mixtures Diana E. Wetzler, Carlos Chesta, Roberto Fernández-Prini, and Pedro F. Aramendía pp 2390–2400 DOI: 10.1021/jp0118423

Reaction Affinity and Entropy Production in a Model Glycolytic Oscillation A. K. Dutt pp 2401–2403 DOI: 10.1021/jp002999i

Molecular Dynamics Simulation of Nucleation in the Freezing of Molten Potassium Iodide Clusters Jinfan Huang and Lawrence S. Bartell pp 2404–2409 DOI: 10.1021/jp0142381

Cis-to-trans Isomerization of Spheroidene in the Triplet State as Detected by Time-Resolved Absorption Spectroscopy Ritsuko Fujii, Kentaro Furuichi, Jian-Ping Zhang, Hiroyoshi Nagae, Hideki Hashimoto, and Yasushi Koyama pp 2410–2421 DOI: 10.1021/jp011309n

A New Possibility of Generalized Two-Dimensional Correlation Spectroscopy:  Hybrid Two-Dimensional Correlation Spectroscopy Yuqing Wu, Jian-Hui Jiang, and Yukihiro Ozaki pp 2422–2429 DOI: 10.1021/jp012140g

Temperature Dependence of Carbonate Radical in NaHCO3 and Na2CO3 Solutions:  Is the Radical a Single Anion? Guozhong Wu, Yosuke Katsumura, Yusa Muroya, Mingzhang Lin, and Tomomi Morioka pp 2430–2437 DOI: 10.1021/jp013401p

Cross-Correlated Relaxation with Anisotropic Reorientation and Small Amplitude Local Motions Michaël Deschamps pp 2438–2445 DOI: 10.1021/jp013407e

Isolated Building Blocks of Photonic Materials:  High-Resolution Spectroscopy of Excited States of Jet-Cooled Push-Pull Stilbenes R. A. Rijkenberg, D. Bebelaar, W. J. Buma, and J. W. Hofstraat pp 2446–2456 DOI: 10.1021/jp013422j

Rhodium Dinitrogen Complexes Rh(NN)x (x = 1−3) and Anions:  Matrix Infrared Spectra and DFT Calculations Xuefeng Wang and Lester Andrews pp 2457–2464 DOI: 10.1021/jp013527m

Intracluster Ion−Molecule Reactions of Ti+ with Methanol Clusters Young-Mi Koo, Joung-Hoon Kim, Young-Ku Choi, Hong Lee, and Kwang-Woo Jung pp 2465–2472 DOI: 10.1021/jp0135205

Study of Biogenic and α,ω-Polyamines by Combined Inelastic Neutron Scattering and Raman Spectroscopies and by Ab Initio Molecular Orbital Calculations M. Paula M. Marques, Luís A. E. Batista de Carvalho, and John Tomkinson pp 2473–2482 DOI: 10.1021/jp013553k Supporting Info

Anion Photoelectron Spectroscopy of Vanadium-Doped Cobalt Clusters Axel Pramann, Kiichirou Koyasu, and Atsushi NakajimaKoji Kaya pp 2483–2488 DOI: 10.1021/jp013791f

Theoretical Study on the Unimolecular Dissociation of CH3SCH3 and CH3SCH2 S. Hosein Mousavipour, Lila Emad, and Sara Fakhraee pp 2489–2496 DOI: 10.1021/jp010990q

Properties of the OH Adducts of Hydroxy-, Methyl-, Methoxy-, and Amino-Substituted Pyrimidines:  Their Dehydration Reactions and End-Product Analysis T. L. Luke, T. A. Jacob, H. Mohan, H. Destaillats, V. M. Manoj, P. Manoj, J. P. Mittal, M. R. Hoffmann, and C. T. Aravindakumar pp 2497–2504 DOI: 10.1021/jp0117720 Supporting Info

Effect of NO, CO, and Cl2 on Mixed-Mode Regimes in the Belousov−Zhabotinskyi Oscillating Chemical Reaction in a CSTR Peter E. Strizhak, Vyacheslav O. Khavrus, and Kedma Bar-Eli pp 2505–2511 DOI: 10.1021/jp011774k

CH3O Yield in the CH3 + O3 Reaction Using the LP/LIF Technique at Room Temperature José Albaladejo, Elena Jiménez, Alberto Notario, Beatriz Cabañas, and Ernesto Martínez pp 2512–2519 DOI: 10.1021/jp012249o

Iodine-Catalyzed R/S Isomerization of Allenic Carotenoids Zhangfei He, Guoqiang Gao, Elli S. Hand, Lowell D. Kispert, Aase Strand, and Synnφve Liaaen-Jensen pp 2520–2525 DOI: 10.1021/jp013006z

A Study of the Photolysis and OH-initiated Oxidation of Acrolein and trans-Crotonaldehyde I. Magneron, R. Thévenet, A. Mellouki, and G. Le BrasG. K. MoortgatK. Wirtz pp 2526–2537 DOI: 10.1021/jp013413a

Rate Constants for the Gas-Phase Reactions of the Hydroxyl Radical with Isoprene, α- and β-Pinene, and Limonene as a Function of Temperature Katherine J. Gill and Ronald A. Hites pp 2538–2544 DOI: 10.1021/jp013532q

Efficient Electron Injection from Twisted Intramolecular Charge Transfer (TICT) State of 7-Diethyl amino coumarin 3-carboxylic Acid (D-1421) Dye to TiO2 Nanoparticle G. Ramakrishna and Hirendra N. Ghosh pp 2545–2553 DOI: 10.1021/jp013803x

Theoretical Reevaluation of the π-Donating Effect of Electron-Withdrawing Substituents in the Conjugated Cationic Systems In Suk Han, Chang Kon Kim, Chan Kyung Kim, Hai Whang Lee, and Ikchoon Lee pp 2554–2560 DOI: 10.1021/jp013065c Supporting Info

Topological Characterization of Three-Electron-Bonded Radical Anions Isabelle Fourré, Bernard Silvi, Alain Sevin, and Hilaire Chevreau pp 2561–2571 DOI: 10.1021/jp013054j

Oxygen Atom Reactions with Circumtrindene and Related Molecules:  Analogues for the Oxidation of Nanotube Caps Janice A. Steckel and Kenneth D. JordanPhaedon Avouris pp 2572–2579 DOI: 10.1021/jp014421u

Intersecting Conical Intersection Seams:  Their Location, Representation, and Effect on Local Topography Spiridoula Matsika and David R. Yarkony pp 2580–2591 DOI: 10.1021/jp0134897

The Valence Bond Study for Benzenoid Hydrocarbons of Medium to Infinite Sizes Yi Gao, Chun-Gen Liu, and Yuan-Sheng Jiang pp 2592–2597 DOI: 10.1021/jp012057t

Flexible Transition State Theory for a Variable Reaction Coordinate:  Analytical Expressions and an Application Struan RobertsonAlbert F. WagnerDavid M. Wardlaw pp 2598–2613 DOI: 10.1021/jp0116858

Quantum Mechanical Study of Stabilization of Germaneselones Hsin-Yi Liao, Ming-Der Su, and San-Yan Chu pp 2614–2616 DOI: 10.1021/jp011954u Supporting Info

ENDOR Study of 14N Hyperfine and Quadrupole Couplings of N2D4•+ Formed in Deuterated Li(N2H5)SO4 Single Crystal Yoshiteru Itagaki, Audun Sanderud, Einar Sagstuen, and Anders Lund pp 2617–2622 DOI: 10.1021/jp0125303

A Theoretical Analysis of Enantiomerization in Aromatic Amides P. Campomanes, M. I. Menéndez, and T. L. Sordo pp 2623–2628 DOI: 10.1021/jp013127z

BAC-G2 Predictions of Thermochemistry for Gas-Phase Aluminum Compounds Mark D. AllendorfCarl F. MeliusBiljana Cosic and Arthur Fontijn pp 2629–2640 DOI: 10.1021/jp013128r Supporting Info

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu+ in the Gas Phase Manuel Alcamí, Alberto Luna, Otilia Mó, M. Yáñez, Laurence Boutreau, and Jeanine Tortajada pp 2641–2651 DOI: 10.1021/jp0131471

Theoretical Study on the Weakly-Bound Complexes in the Reactions of Hydroxyl Radical with Saturated Hydrocarbons (Methane, Ethane, and Propane) Tomohiro HashimotoSuehiro Iwata pp 2652–2658 DOI: 10.1021/jp0131572

Theoretical Calculations on the Torsion Potential of Peroxynitrite Anion in Aqueous Solution Peter I. Nagy pp 2659–2670 DOI: 10.1021/jp013416n

The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation Micah L. Abrams, Edward F. Valeev, and C. David SherrillT. Daniel Crawford pp 2671–2675 DOI: 10.1021/jp0134143

Theoretical Analysis of the CH Stretching Overtone Vibration of 1,2-Dichloroethylene Kaito Takahashi, Michihiko Sugawara, and Satoshi Yabushita pp 2676–2684 DOI: 10.1021/jp0135252

Configuration Interaction Study of the Low-Lying Electronic States of GaBi Anjan Chattopadhyay, Surya Chattopadhyaya, and Kalyan Kumar Das pp 2685–2694 DOI: 10.1021/jp013582v

Theoretical Study on the Mechanism of the 1CHF+N2O Reaction Jian-jun Liu, Yi-hong Ding, Ji-kang Feng, and Chia-chung Sun pp 2695–2706 DOI: 10.1021/jp014161g

Fundamental Properties and Nature of CH··O Interactions in Crystals on the Basis of Experimental and Theoretical Charge Densities. The Case of 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Crystal Carlo Gatti, Emanuela May, Riccardo Destro, and Fausto Cargnoni pp 2707–2720 DOI: 10.1021/jp013980y

Valence Bond Configuration Interaction:  A Practical ab Initio Valence Bond Method That Incorporates Dynamic Correlation Wei Wu, Lingchun Song, Zexing Cao, Qianer Zhang, and Sason Shaik pp 2721–2726 DOI: 10.1021/jp0141272

On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl Branko Ruscic, Albert F. Wagner, Lawrence B. Harding, Robert L. Asher, David Feller, David A. Dixon, Kirk A. Peterson, Yang Song, Ximei Qian, Cheuk-Yiu Ng, Jianbo Liu, Wenwu Chen, and David W. Schwenke pp 2727–2747 DOI: 10.1021/jp013909s

Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C2h) Li Jie Wang, Peter Warburton, and Paul G. Mezey pp 2748–2752 DOI: 10.1021/jp0141833 Supporting Info

DFT Calculations of 119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties Ricardo Vivas-Reyes, Frank De Proft, Monique Biesemans, Rudolph Willem, and Paul Geerlings pp 2753–2759 DOI: 10.1021/jp0145917

Aqueous Solubility−Molecular Size Relationships:  A Mechanistic Case Study Using C10- to C19-Alkanes Johannes Tolls, John van Dijk, Eric J. M. Verbruggen, Joop L. M. Hermens, Björn Loeprecht, and Gerrit Schüürmann pp 2760–2765 DOI: 10.1021/jp011755a Supporting Info

Photochemistry of 2‘-Hydroxychalcone. One-Way Cis−Trans Photoisomerization Induced by Adiabatic Intramolecular Hydrogen Atom Transfer Yasuo Norikane, Hiroki Itoh, and Tatsuo Arai pp 2766–2776 DOI: 10.1021/jp0133081

Issue 12

Influence of Electronegativity on Reactions Involving Triangular Three-Center, Two-Electron Bonds:  The −2hβ Effect Christopher A. Ramsden pp 2777–2780 DOI: 10.1021/jp014286l

Surface-Induced Dissociation of the Benzene Molecular Cation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry V. Sergey Rakov, Eduard. V. Denisov, Julia Laskin, and Jean H. Futrell pp 2781–2788 DOI: 10.1021/jp010245d

Determination of Reactivities of Primary, Secondary, and Tertiary C−H Bonds in Saturated Hydrocarbons from S2-Xanthione Fluorescence Quenching Krzysztof Dobek, Andrzej Maciejewski, Jerzy Karolczak, and Wlodzimierz Augustyniak pp 2789–2794 DOI: 10.1021/jp013090i

Spectral Sensitization and Supersensitization of AgBr Nanocrystals Studied by Ultrafast Fluorescence Spectroscopy Igor V. Rubtsov, Kojiro Ebina, Fuminori Satou, Ji-Won Oh, Shigeichi Kumazaki, Takeshi Suzumoto, Tadaaki Tani, and Keitaro Yoshihara pp 2795–2802 DOI: 10.1021/jp013145g

Linkage Dependent Charge Separation and Charge Recombination in Porphyrin-Pyromellitimide-Fullerene Triads Hiroshi Imahori, Koichi Tamaki, Yasuyuki Araki, Taku Hasobe, Osamu Ito, Akihisa Shimomura, Santi Kundu, Tadashi Okada, Yoshiteru Sakata, and Shunichi Fukuzumi pp 2803–2814 DOI: 10.1021/jp014433f Supporting Info

Investigation of the Structure of γ-Al2O3-Supported MgO by Surface Extended Energy Loss Fine Structure Xiaohua Huang, Huizhong Huang, Deen Jiang, and Biying Zhao pp 2815–2819 DOI: 10.1021/jp010712r

Chemically Induced Multiplet Electron−Nuclear Polarization in Zero and Low Magnetic Fields Elena G. Bagryanskaya, Haruhiko Yashiro, Matvei Fedin, Peter Purtov, and Malcolm D. E. Forbes pp 2820–2828 DOI: 10.1021/jp012271h

Effects of Intermolecular Interactions on 33S Magnetic Shielding in Gaseous SF6 Karol Jackowski, Marcin Wilczek, Włodzimierz Makulski, and Wiktor Koźmiński pp 2829–2832 DOI: 10.1021/jp013139k

Gas-Phase Photoemission Study of 2-Mercaptobenzothiazole G. ContiniV. Di CastroS. StrangesR. RichterM. Alagia pp 2833–2837 DOI: 10.1021/jp013423b

Anisotropic Distributions of Ion Fragments Produced by Dissociative Ionization of Halogenated Ethylenes in Intense Laser Fields Marta Castillejo, Margarita Martín, and Rebeca de NaldaStelios Couris and Emmanuel Koudoumas pp 2838–2843 DOI: 10.1021/jp013446q

Proton Transfer in 3-Hydroxyflavone Studied by High-Resolution 10 K Laser-Excited Shpol'skii Spectroscopy Arjen N. Bader, Freek Ariese, and Cees Gooijer pp 2844–2849 DOI: 10.1021/jp013840o

Electronic Structure of Polyiodobenzenes Igor Novak and Dong Bo LiBranka Kova pp 2850–2854 DOI: 10.1021/jp0138330

Hydrogen Deuterium Isotope Effect on Exchange Rates in η2 Bond Transition Metal Dihydrogen Complexes Revealed by 2H Solid State NMR Spectroscopy F. Wehrmann, J. Albrecht, E. Gedat, G. J. Kubas, J. Eckert, H.-H. Limbach, and G. Buntkowsky pp 2855–2861 DOI: 10.1021/jp012087w

Advantages of Combined Kinetic Analysis of Experimental Data Obtained under Any Heating Profile L. A. Pérez-Maqueda, J. M. Criado, F. J. Gotor, and J. Málek pp 2862–2868 DOI: 10.1021/jp012246b

Influence of Water Vapor on the Process of New Particle Formation during Monoterpene Ozonolysis Boris Bonn, Gerhard Schuster, and Geert K. Moortgat pp 2869–2881 DOI: 10.1021/jp012713p Supporting Info

The Interaction of Methanol, Acetone, and Acetaldehyde with Ice and Nitric Acid-Doped Ice:  Implications for Cirrus Clouds Paula K. Hudson, Mark A. Zondlo, and Margaret A. Tolbert pp 2882–2888 DOI: 10.1021/jp012718m

Photochemical Oxidation of Water by 2-Methyl-1,4-benzoquinone:  Evidence against the Formation of Free Hydroxyl Radical Aude Pochon, Pamela P. Vaughan, Daqing Gan, Peter Vath, Neil V. Blough, and Daniel E. Falvey pp 2889–2894 DOI: 10.1021/jp012856b

FTIR Spectroscopic Study of the OH-Induced Oxidation of Isopropyl, Isobutyl, and tert-Butyl Acetates B. Picquet-Varrault, J.-F. Doussin, R. Durand-Jolibois, and P. Carlier pp 2895–2902 DOI: 10.1021/jp013093v

An Experimental and Computational Study of the Thermal Oxidation of C6H5NO by NO2 J. Park, Y. M. Choi, I. V. Dyakov, and M. C. Lin pp 2903–2907 DOI: 10.1021/jp0135353

Binding Energies of the Silver Ion to Small Oxygen-Containing Ligands:  Determination by Means of Density Functional Theory and Threshold Collision-Induced Dissociation Houssain El Aribi, Tamer Shoeib, Yun Ling, Christopher F. Rodriquez, Alan C. Hopkinson, and K. W. Michael Siu pp 2908–2914 DOI: 10.1021/jp014005+ Supporting Info

Free-Radical-Induced Oxidation and Reduction of 1-Arylazo-2-naphthol Dyes:  A Radiation Chemical Study K. K. Sharma, B. S. M. Rao, H. Mohan, J. P. Mittal, J. Oakes, and P. O'Neill pp 2915–2923 DOI: 10.1021/jp014025b

Temperature Dependence of the Rate Constant and Product Distribution of the Reaction of CH3 Radicals with O(3P) Atoms Christopher Fockenberg and Jack M. Preses pp 2924–2930 DOI: 10.1021/jp0141880

Reactions of SiCl2 and SiHCl with H and Cl Atoms Stephen P. Walch and Christopher E. Dateo pp 2931–2934 DOI: 10.1021/jp0126154 Supporting Info

A Time-Dependent Density Functional Study of the Singlet−Triplet Energy Gap in Charge-Separated States of Rigid Bichromophoric Molecules Michael N. Paddon-Row and Michael J. Shephard pp 2935–2944 DOI: 10.1021/jp015549e Supporting Info

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex? Francesco Luigi Gervasio, Riccardo Chelli, Piero Procacci, and Vincenzo Schettino pp 2945–2948 DOI: 10.1021/jp0137975

Theoretical Mechanistic Study on the Ion−Molecule Reactions of CCN+/CNC+ with H2S Yu-guo Tao, Yi-hong Ding, Jian-jun Liu, Ze-sheng Li, Xu-ri Huang, and Chia-Chung Sun pp 2949–2962 DOI: 10.1021/jp013892d

Ab Initio and Density Functional Theory Calculations on Heteroatom Analogues of Trimethylenemethane Radical Ions. Can a Quartet Be the Ground State? Eric C. Brown and Weston Thatcher Borden pp 2963–2969 DOI: 10.1021/jp013905n Supporting Info

Boron−Nitrogen (BN) Substitution of Fullerenes:  C60 to C12B24N24 CBN Ball Jayasree Pattanayak, Tapas Kar, and Steve Scheiner pp 2970–2978 DOI: 10.1021/jp013904v

Calculated OH-Stretching Vibrational Transitions of the Water−Nitric Acid Complex Henrik G. Kjaergaard pp 2979–2987 DOI: 10.1021/jp014018n Supporting Info

CASSCF and CAS+1+2 Studies on the Potential Energy Surface and the Rate Constants for the Reactions between CH2 and O2 De-Cai Fang and Xiao-Yuan Fu pp 2988–2993 DOI: 10.1021/jp014129m

Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2- Robert K. Szilagyi, Markus Metz, and Edward I. Solomon pp 2994–3007 DOI: 10.1021/jp014121c Supporting Info

Ion-Selective Characteristics of Tetrahydrofuran-Based 16-Crown-4 Derivatives and Its Cation Complexes:  Ab Initio Study Jong Keun Park pp 3008–3016 DOI: 10.1021/jp014131d

Formation and Structure of Rh(0) Complexes of Phosphinine-Containing Macrocycles:  EPR and DFT Investigations Laurent Cataldo, Sylvie Choua, Théo Berclaz, and Michel GeoffroyNicolas Mézailles, Narcis Avarvari, François Mathey, and Pascal Le Floch pp 3017–3022 DOI: 10.1021/jp014339z

Overtone-Induced Reactions on the HO2NO2 Potential Surface M. Staikova and D. J. DonaldsonJoseph S. Francisco pp 3023–3028 DOI: 10.1021/jp0143746

Ultrasonic Relaxations in Aqueous Solutions of Propionic Acid in the Presence and Absence of β-Cyclodextrin Sadakatsu Nishikawa, Takanori Fukahori, and Kazuhiko Ishikawa pp 3029–3033 DOI: 10.1021/jp012065+

Structural Investigation of the Aqueous Eu2+ Ion:  Comparison with Sr2+ Using the XAFS Technique Gilles Moreau, Lothar Helm, Juris Purans, and André E. Merbach pp 3034–3043 DOI: 10.1021/jp0139639 Supporting Info

Issue 13

Multidimensional Holography by Persistent Spectral Hole Burning Alois Renn, Urs P. Wild, and Aleksander Rebane pp 3045–3060 DOI: 10.1021/jp0138025

Two-Photon Transitions in CW-ENDOR Spectra of Radicals in Fluid Solution Pekka Lehtovuori and Heikki Joela pp 3061–3066 DOI: 10.1021/jp013737z

Effect of Potential Energy Gap between the n-π* and the π-π* State on Ultrafast Photoisomerization Dynamics of an Azobenzene Derivative Yasushi Hirose, Hiroharu Yui, and Tsuguo Sawada pp 3067–3071 DOI: 10.1021/jp0138375

Highly Varying Photophysical Properties of Thiocarbonyls:  Validation of Fundamental Theoretical Concepts of Electronic Radiationless Transitions David C. MouleEdward C. Lim pp 3072–3076 DOI: 10.1021/jp013929u

Reactions of Atomic Silicon and Germanium with Ammonia:  A Matrix-Isolation FTIR and Theoretical Study Mohua Chen, Aihua Zheng, Hao Lu, and Mingfei Zhou pp 3077–3083 DOI: 10.1021/jp012928z

Correlations between the Heat of Adsorption and the Position of the Center of the D-Band:  Differences between Computation and Experiment Chang Lu, Ivan C. Lee, Richard I. Masel, Andrzej Wieckowski, and Cynthia Rice pp 3084–3091 DOI: 10.1021/jp0136359

Extraction of the Vibrational Dynamics from Spectra of Highly Excited Polyatomics:  DCO Christof JungHoward S. Taylor and Erdinç Atılgan pp 3092–3101 DOI: 10.1021/jp014008m

Analysis of Hydronitrogen Species Generated by a Microwave Discharge in (N2H4)/He Toshihiro Fujii, Christopher P. Selvin, Michel Sablier, and Keiichiro Iwase pp 3102–3105 DOI: 10.1021/jp014103v

Theoretical Study of the Thermal Decomposition Pathways of 2-H Heptafluoropropane Shane D. Peterson and Joseph S. Francisco pp 3106–3113 DOI: 10.1021/jp012763u Supporting Info

Photochemistry of “Super” Photoacids. 3. Excited-State Proton Transfer from Perfluoroalkylsulfonyl-Substituted 2-Naphthols1 Caroline Clower, Kyril M. Solntsev, Janusz Kowalik, Laren M. Tolbert, and Dan Huppert pp 3114–3122 DOI: 10.1021/jp012774n

Pulse Radiolysis Study of Absorption Spectra of Ag0 and Ag2+ in Water from Room Temperature up to 380 °C Mehran Mostafavi, Mingzhang Lin, Guozhong Wu, Yosuke Katsumura, and Yusa Muroya pp 3123–3127 DOI: 10.1021/jp012853z

Kinetic Modeling Analysis of the Pyrolysis of Vinyl Bromide Patricia Ann Laws and John M. Roscoe pp 3128–3138 DOI: 10.1021/jp0130923

Reaction Kinetics in Ionic Liquids as Studied by Pulse Radiolysis:  Redox Reactions in the Solvents Methyltributylammonium Bis(trifluoromethylsulfonyl)imide and N-Butylpyridinium Tetrafluoroborate D. Behar and P. NetaCarl Schultheisz pp 3139–3147 DOI: 10.1021/jp013808u

Electronegativity:  Atomic Charge and Core Ionization Energies James L. Reed pp 3148–3152 DOI: 10.1021/jp012886e

Innershell Absorption Spectroscopy of Amino Acids K. Kaznacheyev, A. Osanna, and C. JacobsenO. Plashkevych, O. Vahtras, and H. ÅgrenV. CarravettaA. P. Hitchcock pp 3153–3168 DOI: 10.1021/jp013385w

Excited State Properties of C6H6 and C6D6 Studied by Feynman Path Integral−ab Initio Simulations Michael C. BöhmJoachim SchulteRafael Ramírez pp 3169–3180 DOI: 10.1021/jp013483h

Theoretical Study of the Reaction of Boron with Methanol and the Decomposition Paths of the Reaction Products Suk Ping So pp 3181–3184 DOI: 10.1021/jp013557p

Ab Initio and Density Functional Study of Complexes between the Methylamines and Water Baagi T. Mmereki and D. J. Donaldson pp 3185–3190 DOI: 10.1021/jp013694m

Decomposition Pathways of Peroxynitrous Acid:  Gas-Phase and Solution Energetics David A. Dixon, David Feller, and Chang-Guo ZhanJoseph S. Francisco pp 3191–3196 DOI: 10.1021/jp013783z

Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3 (X = F, Cl, Br) Hydrogen-Bonded Complexes Małgorzata Biczysko and Zdzisław Latajka pp 3197–3201 DOI: 10.1021/jp013891l

Substituent Effect in the Chemical Reactivity and Selectivity of Substituted Cobalt Phthalocyanines Gloria I. Cárdenas-Jirón pp 3202–3206 DOI: 10.1021/jp013050e

An Ab Initio Study of the Hydrogen Bond Energy of Base Pairs Formed between Substituted 9-Methylguanine Derivatives and 1-Methylcytosine Shun-ichi Kawahara, Tadafumi Uchimaru, Kazunari Taira, and Mitsuo Sekine pp 3207–3212 DOI: 10.1021/jp0139538 Supporting Info

Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels Rubicelia Vargas, Jorge Garza, Benjamin P. Hay, and David A. Dixon pp 3213–3218 DOI: 10.1021/jp013952f Supporting Info

Theoretical Study of the Interaction of Water and Imidazole with Iron and Nickel Dications Alessandra Ricca and Charles W. Bauschlicher, Jr. pp 3219–3223 DOI: 10.1021/jp014133y

Systematic Studies of the σ and π Stabilizing Effects in the Nitrosyl-Containing Molecules and Their Isovalent Analogues Matthew A. Young, Cienna C. Thomas, and Daisy Y. Zhang pp 3224–3229 DOI: 10.1021/jp014511z Supporting Info

Study of Preferential Solvation in Mixed Binary Solvent as a Function of Solvent Composition and Temperature by UV−Vis Spectroscopic Method Ashis Kumar Laha, Parimal Kumar Das, and Sanjib Bagchi pp 3230–3234 DOI: 10.1021/jp0121116

Aqueous Complexation Equilibria of meso-Tetrakis(4-carboxyphenyl)porphyrin with Viologens:  Evidence for 1:1 and 1:2 Complexes and Induced Porphyrin Dimerization Suzanne E. Clarke, Carl C. Wamser, and Harry E. Bell pp 3235–3242 DOI: 10.1021/jp0133485

Spectroscopic, Electrochemical, and Photochemical Studies of Self-Assembled via Axial Coordination Zinc Porphyrin−Fulleropyrrolidine Dyads Francis D'Souza, Gollapalli R. Deviprasad, Melvin E. Zandler, Vu T. Hoang, Arkady Klykov, Michael VanStipdonk, Asiri Perera, Mohamed E. El-Khouly, Mamoru Fujitsuka, and Osamu Ito pp 3243–3252 DOI: 10.1021/jp013165i Supporting Info

Issue 14

Scientific Contributions of Mitsuo Tasumi pp 3253–3254 DOI: 10.1021/jp020202c

Biography of Mitsuo Tasumi - Questions by the Guest Editors and Answers by Mitsuo Tasumi pp 3255–3257 DOI: 10.1021/jp0202035

Co-workers and Students of Mitsuo Tasumi p 3258 DOI: 10.1021/jp020204x

Publications of Mitsuo Tasumi pp 3259–3270 DOI: 10.1021/jp013538f

A Study on Hydrogen-Bonded Network Structure of Polybenzoxazines Ho-Dong Kim and Hatsuo Ishida pp 3271–3280 DOI: 10.1021/jp010606p

Influence of Liquid Dynamics on the Band Broadening and Time Evolution of Vibrational Excitations for Delocalized Vibrational Modes in Liquids Hajime Torii pp 3281–3286 DOI: 10.1021/jp011688k

Reactions of Laser-Ablated Gold with Nitric Oxide:  Infrared Spectra and DFT Calculations of AuNO and Au(NO)2 in Solid Argon and Neon Angelo Citra, Xuefeng Wang, and Lester Andrews pp 3287–3293 DOI: 10.1021/jp010911a

Excited States of 4-Aminobenzonitrile (ABN) and 4-Dimethylaminobenzonitrile (DMABN):  Time-resolved Resonance Raman, Transient Absorption, Fluorescence, and ab Initio Calculations C. Ma, W. M. Kwok, P. Matousek, A. W. Parker, D. Phillips, W. T. Toner, and M. Towrie pp 3294–3305 DOI: 10.1021/jp012765e

A Computational Study of the Raman Spectra of Large Polycyclic Aromatic Hydrocarbons:  Toward Molecularly Defined Subunits of Graphite Fabrizia Negri, Chiara Castiglioni, Matteo Tommasini, and Giuseppe Zerbi pp 3306–3317 DOI: 10.1021/jp0128473

Vibrational Analysis of trans-Stilbene in the Ground and Excited Singlet Electronic States Revisited Hiroyuki Watanabe, Yuichi Okamoto, and Kazuhiko FuruyaAkira Sakamoto and Mitsuo Tasumi pp 3318–3324 DOI: 10.1021/jp013309t

Dynamics and Retinal Structural Changes in the Photocycle of the Artificial Bacteriorhodopsin Pigment BR6.9 G. H. Atkinson, Y. Zhou, L. Ujj, A. Aharoni, M. Sheves, and M. Ottolenghi pp 3325–3336 DOI: 10.1021/jp011911d

Surface Enhanced Raman Spectroscopy and Theoretical Studies on 1,4-Dihydrazinophthalazine Sulfate I. Pavel, D. Moigno, S. Cînt, and W. Kiefer pp 3337–3344 DOI: 10.1021/jp011910l

Chemical Reactivity of Formaldehyde in a FeAlPO4 Sieve Y. H. Yeom, N. Ulagappan, and H. Frei pp 3345–3349 DOI: 10.1021/jp011056y

Mechanistic Study of CH3OH + O2 Photoredox Reaction in a FeAlPO4 Sieve by Time-Resolved FT-IR Spectroscopy Young-Hoon Yeom and Heinz Frei pp 3350–3355 DOI: 10.1021/jp0110556

Photochemically Induced Reactions of Ozone with 1,2-Dibromoethene and 1,2-Dichloroethene:  An FT-IR Matrix Isolation Study Robin J. H. Clark and Loraine J. Foley pp 3356–3364 DOI: 10.1021/jp011707q

Infrared Spectra and Density Functional Theory Calculations of Iminoxy Radicals Produced by Visible-Light-Induced Reaction between 1-Phenyl-1-Propyne and NO2 in Low-Temperature Argon Matrixes Tomohiro Uechi, Satoshi Kudoh, Masao Takayanagi, and Munetaka Nakata pp 3365–3370 DOI: 10.1021/jp011689c

Two-Dimensional Raman (2D Raman) Correlation Spectroscopy Study of Non-oxidative Photodegradation of β-Carotene Isao Noda and Curtis Marcott pp 3371–3376 DOI: 10.1021/jp0122528

Ab Initio Density Functional Theory Calculations and Vibrational Analysis of Zinc-Bound 4-Methylimidazole as a Model of a Histidine Ligand in Metalloenzymes Koji Hasegawa, Taka-aki Ono, and Takumi Noguchi pp 3377–3390 DOI: 10.1021/jp012251f

Amide III Mode , ψ Dependence in Peptides:  A Vibrational Frequency Map Noemi G. Mirkin and Samuel Krimm pp 3391–3394 DOI: 10.1021/jp012324v

Conformational Stability from Temperature-Dependent FT-IR Spectra of Liquid Xenon Solutions, ab Initio Calculations, and r0 Parameters for Methylhydrazine, James R. Durig, Todor K. Gounev, Chao Zheng, Armen Choulakian, and V. N. Verma pp 3395–3402 DOI: 10.1021/jp012244r Supporting Info

Raman Spectra and Normal Coordinate Analysis of the N1−H and N3−H Tautomers of 4-Methylimidazole:  Vibrational Modes of Histidine Tautomer Markers Akira Toyama, Kunio Ono, Shinji Hashimoto, and Hideo Takeuchi pp 3403–3412 DOI: 10.1021/jp0124185

Monitoring the Allosteric Transition and CO Rebinding in Hemoglobin with Time-Resolved FTIR Spectroscopy Ruopian Chen and Thomas G. Spiro pp 3413–3419 DOI: 10.1021/jp012491v

A Study of Binary Phospholipid Mixtures at the Air−Water Interface Using Infrared Reflection−Absorption Spectroscopy and 2D IR βν Correlation Analysis Douglas L. Elmore, Saratchandra Shanmukh, and Richard A. Dluhy pp 3420–3428 DOI: 10.1021/jp0124948

Conformational Change of Poly(N-isopropylacrylamide) during the Coil−Globule Transition Investigated by Attenuated Total Reflection/Infrared Spectroscopy and Density Functional Theory Calculation Yukiteru Katsumoto, Takeyuki Tanaka, Harumi Sato, and Yukihiro Ozaki pp 3429–3435 DOI: 10.1021/jp0124903

UV Resonance Raman Characterization of Model Compounds of Tyr244 of Bovine Cytochrome c Oxidase in Its Neutral, Deprotonated Anionic, and Deprotonated Neutral Radical Forms:  Effects of Covalent Binding between Tyrosine and Histidine M. Aki, T. Ogura, Y. Naruta, T. H. Le, T. Sato, and T. Kitagawa pp 3436–3444 DOI: 10.1021/jp012492n

Observation of Herzberg−Teller-type Wave Packet Motion in Porphyrin J-Aggregates Studied by Sub-5-fs Spectroscopy Hideaki Kano, Takashi Saito, and Takayoshi Kobayashi pp 3445–3453 DOI: 10.1021/jp012493f

Photoorientation of a Liquid Crystalline Polyester with Azobenzene Side Groups. 1. Effects of Irradiation with Linearly Polarized Blue Light† I. Zebger, M. Rutloh, U. Hoffmann, J. Stumpe, H. W. Siesler, and S. Hvilsted pp 3454–3462 DOI: 10.1021/jp0126107

Transient Resonance Raman Investigation of the 570 nm Transient Absorption Band Observed after Ultraviolet Photolysis of Diiodomethane in the Solution Phase Yun-Liang Li, Dongqi Wang, King Hung Leung, and David Lee Phillips pp 3463–3468 DOI: 10.1021/jp012608f

Infrared Reflection Absorption Spectroscopic and DFT Calculation Studies on the Adsorption Structures of Dimethyl Ether on Ag(110), Cu(110), and Their Atomic Oxygen-Reconstructed Surfaces Tairiku Kiyohara, Masato Akita, Chikaomi Ohe, and Koichi Itoh pp 3469–3478 DOI: 10.1021/jp0126053

Laser-Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4‘-Dimethyl-trans-Stilbene Zane Arp, Whe-Yi Chiang, Jaan Laane, Akira Sakamoto, and Mitsuo Tasumi pp 3479–3484 DOI: 10.1021/jp012607n

Picosecond Infrared Spectrum of 4-(Pyrrol-1-yl)benzonitrile:  Structure of the Excited Charge-Transfer States of Donor−Acceptor Systems Hiromi Okamoto and Mariko Kinoshita pp 3485–3490 DOI: 10.1021/jp0126098

States of Molecular Associates in Binary Mixtures of Acetic Acid with Protic and Aprotic Polar Solvents:  A Raman Spectroscopic Study Takakazu Nakabayashi and Nobuyuki Nishi pp 3491–3500 DOI: 10.1021/jp012606v

Structure Studies of Dimeric [Pt2(CN)10]4- Pentacyanoplatinum(III) and Monomeric Pentacyanoplatinum(IV) Complexes by EXAFS, Vibrational Spectroscopy, and X-ray Crystallography Farideh Jalilehvand, Mikhail Maliarik, János Mink, Magnus Sandström, Andrey Ilyukhin, and Julius Glaser pp 3501–3516 DOI: 10.1021/jp012712x

Spatially Modulated Refractive Indices and Optical Filter Characteristics in the Light-Induced Metastable State of Na2[Fe(CN)5NO]·2H2O Yoshiyuki Morioka, Hideki Saitoh, and Hiroshi Machida pp 3517–3523 DOI: 10.1021/jp0127667

Real Space Analysis of Excitonic Interactions and Coherence Length in Helical Aggregates Andrei Piryatinski, Sanford A. Asher, and Shaul Mukamel pp 3524–3530 DOI: 10.1021/jp012849n

Infrared Hole-Burning of Crystalline Ammonium Copper Tutton Salt:  Tunneling Kinetics and Jahn−Teller Distortions Yun-Hwan Cha and Herbert L. Strauss pp 3531–3539 DOI: 10.1021/jp012848v Supporting Info

Investigations of Anharmonic Low-Frequency Oscillations in Heme Proteins Florin Rosca, Anand T. N. Kumar, Dan Ionascu, Xiong Ye, Andrey A. Demidov, Theodore Sjodin, David Wharton, Douglas Barrick, Stephen G. Sligar, Takashi Yonetani, and Paul M. Champion pp 3540–3552 DOI: 10.1021/jp0129277

Interpretation of Amide I Difference Bands Observed during Protein Reactions Using Site-Directed Isotopically Labeled Bacteriorhodopsin as a Model System Karin Hauser, Martin Engelhard, Noga Friedman, Mordechai Sheves, and Friedrich Siebert pp 3553–3559 DOI: 10.1021/jp012926e

Density Functional Theory Calculations of Vibrational Circular Dichroism in Transition Metal Complexes:  Identification of Solution Conformations and Mode of Chloride Ion Association for (+)-Tris(ethylenediaminato)cobalt(III) Teresa B. Freedman, Xiaolin Cao, Daryl A. Young, and Laurence A. Nafie pp 3560–3565 DOI: 10.1021/jp015519b

Changes in Molecular Structure upon Triplet Excitation of All-trans-Spheroidene in n-Hexane Solution and 15-cis-Spheroidene Bound to the Photo-Reaction Center from Rhodobacter sphaeroides As Revealed by Resonance-Raman Spectroscopy and Normal-Coordinate Analysis Yumiko Mukai-Kuroda, Ritsuko Fujii, Naomi Ko-chi, Tokutake Sashima, and Yasushi KoyamaMotoko AbeRonald Gebhard, Ineke van der Hoef, and Johan Lugtenburg pp 3566–3579 DOI: 10.1021/jp0130822 Supporting Info

A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory:  Wavenumber-Linear Scaling Method Hiroshi Yoshida, Kumi Takeda, Junko Okamura, Akito Ehara, and Hiroatsu Matsuura pp 3580–3586 DOI: 10.1021/jp013084m Supporting Info

Density Functional Theory Study on the Raman Spectra of Negative Polarons and Negative Bipolarons in Na-Doped Poly(p-phenylene) Kotaro Honda and Yukio FurukawaKazuhiko FuruyaHajime ToriiMitsuo Tasumi pp 3587–3592 DOI: 10.1021/jp013083u

Solvation Dynamics Probed by Femtosecond Transient Absorption Spectroscopy:  Vibrational Cooling and Conformational Relaxation in S1 trans-4,4‘-Diphenylstibene Xin Tan and Terry L. GustafsonChristophe Lefumeux, Gotard Burdzinski, Guy Buntinx, and Olivier Poizat pp 3593–3598 DOI: 10.1021/jp013176b

Observation of Resonance Hyper-Raman Scattering of all-trans-Retinal Misao Mizuno, Hiro-o Hamaguchi, and Tahei Tahara pp 3599–3604 DOI: 10.1021/jp013174r

Structural Asymmetry of Bacterial Reaction Centers: A Qy Resonant Raman Study of the Monomer Bacteriochlorophylls Dmitrij Frolov, Andrew Gall, Marc Lutz, and Bruno Robert pp 3605–3613 DOI: 10.1021/jp0133586

Analysis of the Solvent- and Temperature-Dependent Raman Spectral Changes of S1 trans-Stilbene and the Mechanism of the trans to cis Isomerization:  Dynamic Polarization Model of Vibrational Dephasing and the C=C Double-Bond Rotation Koichi Iwata, Ryosuke Ozawa, and Hiro-o Hamaguchi pp 3614–3620 DOI: 10.1021/jp013359y

UV Resonance Raman Study of the Spatial Dependence of α-Helix Unfolding† Anatoli Ianoul, Alexander Mikhonin, Igor K. Lednev, and Sanford A. Asher pp 3621–3624 DOI: 10.1021/jp013537n

Issue 15

Conformational Stability of 3-Fluoropropene:  A Challenging Problem for Both Theory and Experiment Boris Galabov, Joseph P. Kenny, and Henry F. Schaefer IIIJames R. Durig pp 3625–3628 DOI: 10.1021/jp011851b

Product State Resolved Dynamics of Elementary Reactions Mark Brouard, Patrick O'Keeffe, and Claire Vallance pp 3629–3641 DOI: 10.1021/jp015530b

Energy-Dependent Quantum-State-Resolved Relaxation of Highly Vibrationally Excited Pyridine (Evib = 36 990−40 200 cm-1) through Collisions with CO2 Jeunghee Park, Ziman Li, Andrew S. Lemoff, Craig Rossi, Michael S. Elioff, and Amy S. Mullin pp 3642–3650 DOI: 10.1021/jp012270p

Femtosecond Fluorescence Anisotropy Studies of Excited-State Intramolecular Double-Proton Transfer in [2,2‘-bipyridyl]-3,3‘-diol in Solution P. Toele, H. Zhang, and M. Glasbeek pp 3651–3658 DOI: 10.1021/jp0134446

Computation of Time-Resolved EPR Spectra of Systems Exhibiting Electron Spin Polarization Complicated by Magnetization Transfer Martin Jäger and James R. Norris, Jr. pp 3659–3664 DOI: 10.1021/jp0135149

Solvent-Dependent Photoinduced Tautomerization of 2-(2‘-Hydroxyphenyl)benzoxazole Osama K. Abou-Zied, Ralph Jimenez, Elizabeth H. Z. Thompson, David P. Millar, and Floyd E. Romesberg pp 3665–3672 DOI: 10.1021/jp013915o

Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods J. M. C. Marques, A. I. Voronin, and A. J. C. Varandas pp 3673–3680 DOI: 10.1021/jp0144395

Synergistic Complexation of Eu3+ by a Polydentate Ligand and a Bidentate Antenna to Obtain Ternary Complexes with High Luminescence Quantum Yields Stephen I. Klink, Gerald A. Hebbink, Lennart Grave, Patrick G. B. Oude Alink, and Frank C. J. M. van VeggelMartinus H. V. Werts pp 3681–3689 DOI: 10.1021/jp012617o

Ab Initio Study on the (OCS)2·CO2 van der Waals Trimers H. Valdés and J. A. Sordo pp 3690–3701 DOI: 10.1021/jp0128168 Supporting Info

Geometric and Electronic Structures of Terbium−Silicon Mixed Clusters (TbSin; 6 ≤ n ≤ 16) M. Ohara, K. Miyajima, A. Pramann, A. Nakajima, and K. Kaya pp 3702–3705 DOI: 10.1021/jp012952c

Infrared Spectra of Rhodium Hydrides in Solid Argon, Neon, and Deuterium with Supporting Density Functional Calculations Xuefeng Wang and Lester Andrews pp 3706–3713 DOI: 10.1021/jp013624f

Infrared Matrix Isolation Studies and Ab Initio Calculations of Formhydroxamic Acid Magdalena Sałdyka and Zofia Mielke pp 3714–3721 DOI: 10.1021/jp013643p

Photoisomerization of p-(Dimethylamino)-β-chlorostyrene: A Low Temperature Matrix Isolation FTIR Study Nitin Chattopadhyay, Igor Reva, Leszek Lapinski, Rui Fausto, Luis G. Arnaut, and Sebastião J. Formosinho pp 3722–3726 DOI: 10.1021/jp013715c Supporting Info

High-Resolution Excited-State Photoelectron Spectroscopy of the Lower Rydberg States of Jet-Cooled C2H4 and C2D4 R. A. Rijkenberg and W. J. Buma pp 3727–3737 DOI: 10.1021/jp013714k

Infrared Spectra and Density Functional Theory Calculations of Group V Transition Metal Sulfides Binyong Liang and Lester Andrews pp 3738–3743 DOI: 10.1021/jp013790n

Infrared Spectra and DFT Calculations for the Gold Hydrides AuH, (H2)AuH, and the AuH3 Transition State Stabilized in (H2)AuH3 Xuefeng Wang and Lester Andrews pp 3744–3748 DOI: 10.1021/jp014105f

Microwave Spectra of Four New Perfluoromethyl Polyyne Chains:  Trifluoropentadiyne, CF3 - C - C - H, Trifluoroheptatriyne, CF3 - C - C - C - H, Tetrafluoropentadiyne, CF3 - C - C - F, and Trifluoromethylcyanoacetylene, CF3 - C - CN Lu Kang and Stewart E. Novick pp 3749–3753 DOI: 10.1021/jp0141068 Supporting Info

Wave Function of C70 in the Triplet State X. L. R. Dauw, J. Visser, and E. J. J. Groenen pp 3754–3758 DOI: 10.1021/jp014239t

Two-Dimensional Penning Ionization Electron Spectroscopy of HCl with He*(23S) Atom Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 3759–3765 DOI: 10.1021/jp0143793

Photodissociation of Peroxynitric Acid in the Near-IR Coleen M. Roehl, Sergey A. Nizkorodov, and Hui ZhangGeoffrey A. BlakePaul O. Wennberg pp 3766–3772 DOI: 10.1021/jp013536v Supporting Info

A Radical Chain Mechanism Coupled to Autocatalysis. The Oxidation of N,N-Dimethyl-p-phenylenediamine by Peroxodisulfate Ulrich Nickel, Carlos Vivas Peris, and Ute Ramminger pp 3773–3786 DOI: 10.1021/jp013597t

New Halogenated Phenylbacteriochlorins and Their Efficiency in Singlet-Oxygen Sensitization Marta Pineiro, A. M. d'A. Rocha Gonsalves, Mariette M. Pereira, Sebastião J. Formosinho, and Luis G. Arnaut pp 3787–3795 DOI: 10.1021/jp013678p

Direct ab Initio Dynamics Studies of the Reactions of H with SiH4-nCln (n = 1−3) Qingzhu Zhang, Shaokun Wang, and Yueshu Gu pp 3796–3803 DOI: 10.1021/jp0140623

Energy Deposition in SN2 Reaction Products and Kinetic Energy Effects on Reactivity Jianhua Ren and John I. Brauman pp 3804–3813 DOI: 10.1021/jp0141070 Supporting Info

Theoretical Study on the Mechanism of the CH + CH3OH Reaction Xiu-bin Zhang, Jian-jun Liu, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun pp 3814–3818 DOI: 10.1021/jp014602w

Theoretical Study of Far-Infrared Spectra of Some Palladium and Platinum Halide Complexes Lin Zhang, Hua Wei, Yu Zhang, Zijian Guo, and Longgen Zhu pp 3819–3822 DOI: 10.1021/jp011543d

Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls Friedrich Grein pp 3823–3827 DOI: 10.1021/jp0122124

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds Anthony Scemama and Patrick ChaquinMarie-Claire Gazeau and Yves Bénilan pp 3828–3837 DOI: 10.1021/jp013043q

Excited and Ionized States of p-Benzoquinone and Its Anion Radical:  SAC−CI Theoretical Study Yasushi Honda, Masahiko Hada, Masahiro Ehara, and Hiroshi Nakatsuji pp 3838–3849 DOI: 10.1021/jp013166a

Accurate Structures and Binding Energies for Stacked Uracil Dimers Matthew L. Leininger, Ida M. B. Nielsen, Michael E. Colvin, and Curtis L. Janssen pp 3850–3854 DOI: 10.1021/jp013866f

Theoretical Studies of Metal Ion Selectivity.† 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of Metalloproteins Lubomír Rulíšek and Zdeněk Havlas pp 3855–3866 DOI: 10.1021/jp013951n Supporting Info

High Level ab Initio Calculations of Intermolecular Interaction of Propane Dimer:  Orientation Dependence of Interaction Energy Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, and Kazutoshi Tanabe pp 3867–3872 DOI: 10.1021/jp013985v

Theoretical Study of Pyrrolidine:  Revised Conformational Energies and Vibrational Assignments Luis Carballeira, Ignacio Pérez-Juste, and Christian Van Alsenoy pp 3873–3884 DOI: 10.1021/jp014007u

Condensed Fukui Functions Derived from Stockholder Charges:  Assessment of Their Performance as Local Reactivity Descriptors Julianna Oláh and C. Van AlsenoyA. B. Sannigrahi pp 3885–3890 DOI: 10.1021/jp014039h

Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives Eduardo Chamorro, Alejandro Toro-Labbe, and Patricio Fuentealba pp 3891–3898 DOI: 10.1021/jp0143185 Supporting Info

Extracting Experimental Information from Large Matrices. 2. Model-Free Resolution of Absorbance Matrices:  M3 Gábor Peintler, István Nagypál, Irving R. Epstein, and Kenneth Kustin pp 3899–3904 DOI: 10.1021/jp014064n Supporting Info

Theoretical Investigation of Titanium Carbide, TiC:  X3Σ+, a1Σ+, A3Δ, and b1Δ States Apostolos Kalemos and Aristides Mavridis pp 3905–3908 DOI: 10.1021/jp0141225

The Charge Response Kernel with Modified Electrostatic Potential Charge Model Akihiro Morita and Shigeki Kato pp 3909–3916 DOI: 10.1021/jp014114o

Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene:  A New Reaction Mechanism Ramon Crehuet, Josep M. Anglada, Dieter Cremer, and Josep M. Bofill pp 3917–3929 DOI: 10.1021/jp0142031 Supporting Info

Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer Using the Generalized Mulliken−Hush Method Michael Rust, Jason Lappe, and Robert J. Cave pp 3930–3940 DOI: 10.1021/jp0142886 Supporting Info

Local MP2 Study of Naphthalene, Indole, and 2,3-Benzofuran Dimers Serguei Fomine, Mikhail Tlenkopatchev, Sergio Martinez, and Lioudmila Fomina pp 3941–3946 DOI: 10.1021/jp014375y

Structures, Rotational Barriers, Thermochemical Properties, and Additivity Groups for 2-Propanol, 2-Chloro-2-propanol and the Corresponding Alkoxy and Hydroxyalkyl Radicals Hongyan Sun and Joseph W. Bozzelli pp 3947–3956 DOI: 10.1021/jp014442o Supporting Info

Structure, Properties, Thermodynamics, and Isomerization Ability of 9-Acridinones Anna Boużyk, Ludwika Jóźwiak, Agnieszka Wróblewska, Janusz Rak, and Jerzy Błażejowski pp 3957–3963 DOI: 10.1021/jp014539a

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes Patricia Pérez, Arie Aizman, and Renato Contreras pp 3964–3966 DOI: 10.1021/jp014664m

Rehybridized 1,3-Butadiene Radical Cations:  How Far Will a Radical Cation Go To Maintain Conjugation? Jonas Oxgaard and Olaf Wiest pp 3967–3974 DOI: 10.1021/jp020041c Supporting Info

Thermoanalytic Studies on Template Removal from MeAPO-31 Doped with Various Metals Jan Kornatowski, Gerd Finger, and Dietrich Schultze pp 3975–3981 DOI: 10.1021/jp012115a

Quenching by Oxygen of the Lowest Singlet and Triplet States of Pyrene and the Efficiency of the Formation of Singlet Oxygen in Liquid Solution under High Pressure Masami Okamoto and Fujio Tanaka pp 3982–3990 DOI: 10.1021/jp013675c

Issue 16

Dynamics for Solubilization of Naphthalene and Pyrene into n-Decyltrimethylammonium Perfluorocarboxylate Micelles Nobuyuki Yoshida, Yoshikiyo Moroi, Robin Humphry-Baker, and Michael Grätzel pp 3991–3997 DOI: 10.1021/jp0138072

Internal Rotation and Intermolecular Vibrations of the Phenol−Methanol Cluster:  A Comparison of Spectroscopic Results and Ab Initio Theory Ch. Plützer, Ch. Jacoby, and M. Schmitt pp 3998–4004 DOI: 10.1021/jp011422d

A High Mass Resolution Study of the Interaction of Aromatic and Nitro-Aromatic Molecules with Intense Laser Fields A. D. Tasker, L. Robson, K. W. D. Ledingham, T. McCanny, S. M. Hankin, P. McKenna, C. Kosmidis, D. A. Jaroszynski, and D. R. Jones pp 4005–4013 DOI: 10.1021/jp013830n

Excited State Dynamics of Organo-Lanthanide Electroluminescent Phosphors:  The Properties of Tb(tb-pmp)3 and Gd(tb-pmp)3 J. R. G. Thorne, J. M. Rey, R. G. Denning, S. E. Watkins, M. Etchells, M. Green, and V. Christou pp 4014–4021 DOI: 10.1021/jp013955s

High-Resolution Electronic Spectra of 2-Hydroxy and 2-Aminopyridine. Perturbing Effects of the Nitrogen Atom in the Aromatic Ring David R. Borst, Joseph R. Roscioli, and David W. Pratt pp 4022–4027 DOI: 10.1021/jp0140769

Quadrupole Coupling Parameters of Olefinic Deuterons:  2H MAS NMR Spectroscopy of Photochromic Spiropyran and Merocyanines Wallace O'Neil Parker, Jr., Jonathan Hobley, and Vincenzo Malatesta pp 4028–4031 DOI: 10.1021/jp014249u

Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium-N-Phenolate Betaine Dye. A Quantum Chemical Study R. Zaleśny, W. Bartkowiak, S. Styrcz, and J. Leszczynski pp 4032–4037 DOI: 10.1021/jp0142684

Matrix Infrared Spectra and Quasirelativistic DFT Studies of ThS and ThS2 Binyong Liang and Lester Andrews pp 4038–4041 DOI: 10.1021/jp014301m

Reactions of Laser-Ablated Osmium and Ruthenium Atoms with Carbon Dioxide:  Matrix Infrared Spectra and Density Functional Calculations on OMCO, O2MCO, OMCO- (M = Os, Ru), O2Os(CO)2, and OCRu(O2)CO Binyong Liang and Lester Andrews pp 4042–4053 DOI: 10.1021/jp0200167 Supporting Info

Solubility of Methanol in Low-Temperature Aqueous Sulfuric Acid and Implications for Atmospheric Particle Composition Laura T. Iraci, Andrew M. Essin, and David M. Golden pp 4054–4060 DOI: 10.1021/jp012332b

Convection-Induced Absorption Oscillations in a Cuvette after Irradiation of a Pentazadiene Solution by Laser Pulses Fritz Gassmann, Thomas Lippert, Jiang Wei, and Alexander Wokaun pp 4061–4067 DOI: 10.1021/jp013421r

Passive Barrier as a Transformer of “Chemical Signal” Frequency Jakub Sielewiesiuk and Jerzy Górecki pp 4068–4076 DOI: 10.1021/jp013844t

A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3 A. Fernández-Ramos and A. J. C. Varandas pp 4077–4083 DOI: 10.1021/jp014120k

The Rate Constant of the Reaction of Superoxide with Nitrogen Monoxide:  Approaching the Diffusion Limit T. Nauser and W. H. Koppenol pp 4084–4086 DOI: 10.1021/jp025518z

Ultrafast Electron Diffraction and Structural Dynamics:  Transient Intermediates in the Elimination Reaction of C2F4I2 Hyotcherl Ihee, Boyd M. Goodson, Ramesh Srinivasan, Vladimir A. Lobastov, and Ahmed H. Zewail pp 4087–4103 DOI: 10.1021/jp014144r

Electronic Structure and Vibrational Modes of Cobalt Oxide Clusters CoOn (n = 1−4) and Their Monoanions Ellie L. Uzunova, Georgi St. Nikolov, and Hans Mikosch pp 4104–4114 DOI: 10.1021/jp0143692

Conformational Analyses of Native and Permethylated Disaccharides Sanford Mendonca, Glenn P. Johnson, Alfred D. French, and Roger A. Laine pp 4115–4124 DOI: 10.1021/jp013290u Supporting Info

Quasiclassical Trajectory and Transition State Theory Studies of the N(4S) + H2 ↔ NH(X3Σ-) + H Reaction Ronald Z. PascualGeorge C. SchatzGÿorgÿ LendvayDiego Troya pp 4125–4136 DOI: 10.1021/jp0133079 Supporting Info

Theoretical Studies of Isomerization Reactions of 2-Pentoxy Radical and Its Derivatives Including the Unsaturated Alkoxy Radicals Ching-Yeh Lin and Jia-Jen Ho pp 4137–4144 DOI: 10.1021/jp0135555

Sampling the Configuration Space of Finite Atomic Systems:  How Ergodic Is Molecular Dynamics? F. Calvo, J. Galindez, and F. X. Gadéa pp 4145–4152 DOI: 10.1021/jp013691+

Density Functional Studies of the Reactions of Lanthanide Monocations with Fluoromethane:  C−F Bond Activation and Electron-Transfer Reactivity Dongju Zhang, Chengbu Liu, and Siwei Bi pp 4153–4157 DOI: 10.1021/jp015557v

Ab Initio Investigation of the Structure and Spectroscopy of Hydronium−Water Clusters Andrzej L. Sobolewski and Wolfgang Domcke pp 4158–4167 DOI: 10.1021/jp013835k

Resonance Raman Spectra Simulation of the 4,4‘-Bipyridine Anion Radical and N-Protonated Radical Christine Lapouge, Guy Buntinx, and Olivier Poizat pp 4168–4175 DOI: 10.1021/jp013869s

An Investigation of the 17O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets Vladimir V. Rossikhin, Sergey I. Okovytyy, Lilija I. Kasyan, Eugene O. Voronkov, Ludmila K. Umrikhina, and Jerzy Leszczynski pp 4176–4180 DOI: 10.1021/jp0139080 Supporting Info

Vanadium Insertion into CO2, CS2 and OCS: A Comparative Theoretical Study Imre PápaiYacine Hannachi, Sylvain Gwizdala, and Joëlle Mascetti pp 4181–4186 DOI: 10.1021/jp014034k

Hydrogen-Bonding Interactions between Formic Acid and Pyridine M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, Jose M. Mercero, and Jesus M. Ugalde pp 4187–4191 DOI: 10.1021/jp014128u

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets Kenneth B. Wiberg, Anselmo E. de Oliveira, and Gary Trucks pp 4192–4199 DOI: 10.1021/jp014123x

Hardness and Polarizability Profiles for Intramolecular Proton Transfer in Water Dimer Radical Cation Tapan K. Ghanty and Swapan K. Ghosh pp 4200–4204 DOI: 10.1021/jp014215m

Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions Silke Reinhardt, Marcus Gastreich, and Christel M. Marian pp 4205–4216 DOI: 10.1021/jp014270v

Theoretical Study of AlCn, AlCn+, and AlCn- (n = 1−7) Clusters Antonio Largo, Pilar Redondo, and Carmen Barrientos pp 4217–4225 DOI: 10.1021/jp014367h

Theoretical Study of the Reaction of Yttrium with Formaldehyde Craig A. Bayse pp 4226–4229 DOI: 10.1021/jp014372l

Structure of cis,trans-1,4-Difluorobutadiene from Microwave Spectroscopy Norman C. Craig, Catherine M. Oertel, and David C. OertelMichael J. Tubergen and Richard J. LavrichAnne M. Chaka pp 4230–4235 DOI: 10.1021/jp014378a Supporting Info

First-Principles Kinetics of CO Desorption from Oxygen Species on Carbonaceous Surface Alejandro Montoya, Fanor Mondragón, and Thanh N. Truong pp 4236–4239 DOI: 10.1021/jp0144294

Density Functional Theory Study of the Isomers of C6N K. Chuchev and J. J. BelBruno pp 4240–4244 DOI: 10.1021/jp014468f

A Linearly Scaling QM/MM Method to Study Molecular Crystals Using BRABO/CHARMM:  Application to 2-(2-Methyl-3-chloroanilino) Nicotinic Acid Ben Swerts, Joris Van Droogenbroeck, Anik Peeters, and Christian Van Alsenoy pp 4245–4250 DOI: 10.1021/jp014513j Supporting Info

Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine Latasha M. Salter and Galina M. Chaban pp 4251–4256 DOI: 10.1021/jp014620d

Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH3Br, CH2Br2, CHBr3, and CBr4. Comparison of Experimental and ab Initio Calculated Polarizabilities Ewan W. Blanch, Roland I. Keir, and Geoffrey L. D. Ritchie pp 4257–4262 DOI: 10.1021/jp020003t

Molecular Structure and Conformation of 1,1-Dichloro-2-propanone, CHCl2 - C( - CH3, as Determined by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Calculations Kolbjørn Hagen, Quang Shen, Richard Carter, and Mike Marion pp 4263–4266 DOI: 10.1021/jp020106b

Hydrogen Bonding between Phenol and Acetonitrile Eugene S. Kryachko and Minh Tho Nguyen pp 4267–4271 DOI: 10.1021/jp020423i

New Insights on the Photochromism of 2-(2‘,4‘-Dinitrobenzyl)pyridine A. Corval, R. Casalegno, O. Ziane, and H. D. Burrows pp 4272–4276 DOI: 10.1021/jp0140825

Sigma versus Pi Interactions in Alkali Metal Ion Binding to Azoles:  Threshold Collision-Induced Dissociation and ab Initio Theory Studies H. Huang and M. T. Rodgers pp 4277–4289 DOI: 10.1021/jp013630b Supporting Info

Binary Diol-Water Systems Studied by 17O Nuclear Magnetic Resonance Spectroscopy. Interpretation of the Effect of Diol Structure on 17O−Water Chemical Shift. Formation of Networks of Water Molecules Stabilized by Weak C−H···O Interactions R. A. Klein, and V. Pacheco: p 4290 DOI: 10.1021/jp020312j

Issue 17

Allyl-A Model System for the Chemical Dynamics of Radicals Ingo Fischer and Peter Chen pp 4291–4300 DOI: 10.1021/jp013708o

Formation of Three C4H3N Isomers from the Reaction of CN (X2Σ+) with Allene, H2CCCH2 (X1A1), and Methylacetylene, CH3CCH (X1A1):  A Combined Crossed Beam and Ab Initio Study N. Balucani, O. Asvany, R.-I. Kaiser, and Y. Osamura pp 4301–4311 DOI: 10.1021/jp0116104

Ultrafast Energy Transfer in Binuclear Ruthenium−Osmium Complexes as Models for Light-harvesting Antennas Helena Berglund Baudin, Jan Davidsson, Scolastica Serroni, Alberto Juris, Vincenzo Balzani, Sebastiano Campagna, and Leif Hammarström pp 4312–4319 DOI: 10.1021/jp012770i

Vibronic Resonances Arising from Conically Intersecting Electronic States Ronald S. Friedman and Iwona PodzielinskiLorenz S. CederbaumVictor M. Ryaboy and Nimrod Moiseyev pp 4320–4335 DOI: 10.1021/jp0136922

Effect of Pressure on Proton-Transfer Rate from a Photoacid to Ethanol Solution Nahum Koifman, Boiko Cohen, and Dan Huppert pp 4336–4344 DOI: 10.1021/jp0141427

Electron-Transfer (ET) Fluorescence Quenching in Benzonitrile. Evidence of an Intermolecular ET with ΔG < −0.5 eV being a Diffusion-Controlled Process Taeko Inada and Koichi KikuchiYasutake TakahashiHiroshi Ikeda and Tsutomu Miyashi pp 4345–4349 DOI: 10.1021/jp014550a

Theoretical Study of the Metal Oxidation Reaction Ti + O2 → TiO + O:  Ab Initio Calculation of the Potential Energy Surface and Classical Trajectory Analysis Hideo Sakurai and Shigeki Kato pp 4350–4357 DOI: 10.1021/jp014568l Supporting Info

Potential Energy Surfaces and Dynamical Behavior of Two Rigidly Linked Bichromophoric Molecules Studied by CASSCF Computations and Ab Initio Classical Trajectory Simulations Franck Jolibois, Michael J. Bearpark, and Michael A. Robb pp 4358–4367 DOI: 10.1021/jp015570f Supporting Info

Internal Methyl Rotation in the CH Stretching Overtone Spectra of 2-, 3-, and 4-Methylpyridine Zimei Rong and Henrik G. KjaergaardBryan R. Henry pp 4368–4376 DOI: 10.1021/jp014300u

Theoretical Study of the Thermolysis Reaction of Ethyl β-Hydroxycarboxylates in the Gas Phase Rafael Notario, Jairo Quijano, J. Camilo Quijano, Luisa P. Gutiérrez, Wilmar A. Suárez, Claudia Sánchez, Luis A. León, and Eduardo Chamorro pp 4377–4383 DOI: 10.1021/jp020071f

Kinetics of OH Radical Reactions with Methane in the Temperature Range 295−660 K and with Dimethyl Ether and Methyl-tert-butyl Ether in the Temperature Range 295−618 K Amélie Bonard, Véronique Daële, Jean-Louis Delfau, and Christian Vovelle pp 4384–4389 DOI: 10.1021/jp012425t

Evidence for Low-Volatility Diacyl Peroxides as a Nucleating Agent and Major Component of Aerosol Formed from Reactions of O3 with Cyclohexene and Homologous Compounds Paul J. Ziemann pp 4390–4402 DOI: 10.1021/jp012925m

Some Complexities in the Reaction of Hydrogen Atoms Generated in H2 Discharge with Molecular Chlorine Otto Dobis and Sidney W. Benson pp 4403–4410 DOI: 10.1021/jp014385z

Oxidative Degradation of Benzene in the Troposphere. Theoretical Mechanistic Study of the Formation of Unsaturated Dialdehydes and Dialdehyde Epoxides Federica Motta, Giovanni Ghigo, and Glauco Tonachini pp 4411–4422 DOI: 10.1021/jp015619h Supporting Info

The Interaction of Benzene with Chloro- and Fluoromethanes:  Effects of Halogenation on CH/π Interaction Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, Masuhiro Mikami, and Kazutoshi Tanabe pp 4423–4428 DOI: 10.1021/jp013723t

Theoretical Investigation of the Structure and Vibrational Spectrum of the Electronic Ground State (1A‘) of HSiCl J. Vázquez and John F. Stanton pp 4429–4434 DOI: 10.1021/jp013761c Supporting Info

On the Bonding Nature of the N5+(=N(N2)2+) Cation and Related Species N(CO)x+, N(NH3)x+, and NRx+, x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept? Ioannis S. K. Kerkines, Aristotle Papakondylis, and Aristides Mavridis pp 4435–4442 DOI: 10.1021/jp014124p

Estimating Molecular Electronic Chemical Potential and Hardness from Fragments' Addition Schemes Santanu Sengupta and Alejandro Toro-Labbé pp 4443–4446 DOI: 10.1021/jp020043x

Issue 18

Solvation Dynamics of Coumarin-153 in a Room-Temperature Ionic Liquid Rana Karmakar and Anunay Samanta pp 4447–4452 DOI: 10.1021/jp011498+

Spin Effects on Decay Dynamics of Charge-Separated States Generated by Photoinduced Electron Transfer in Zinc Porphyrin−Naphthalenediimide Dyads Yukie Mori, Yoshio Sakaguchi, and Hisaharu Hayashi pp 4453–4467 DOI: 10.1021/jp013453e Supporting Info

Effect of Molecular Additives on Electron Mobility and Electron−Ion Recombination Rate Constant in Dense Gaseous Krypton Mariusz Wojcik and M. Tachiya pp 4468–4475 DOI: 10.1021/jp013921k

Experimental NMRD Profiles for Some Low-Symmetry Ni(II) Complexes (S = 1) in Solution and Their Interpretation Using Slow-Motion Theory Tomas Nilsson, Giacomo Parigi, and Jozef Kowalewski pp 4476–4488 DOI: 10.1021/jp014010d

From Molecular Complexes to Zwitterions and Final Products. Reactions between C3O2 and Amines Bintou Sessouma, Isabelle Couturier-Tamburelli, Maurice Monnier, Ming Wah Wong, Curt Wentrup, and Jean Pierre Aycard pp 4489–4497 DOI: 10.1021/jp0134190 Supporting Info

Behavior of Silicon and Germanium Clusters on a C60 Fullerene M. Ohara, Y. Nakamura, Y. Negishi, K. Miyajima, A. Nakajima, and K. Kaya pp 4498–4501 DOI: 10.1021/jp013420z

Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H2O Riet Ramaekers, Ahmed Dkhissi, Ludwik Adamowicz, and Guido Maes pp 4502–4512 DOI: 10.1021/jp013610+

Time-Resolved Resonance Raman Spectroscopic Studies on the Radical Anions of Methyl-1,4-benzoquinone and 2,6-Dimethyl-1,4-benzoquinone Himansu Mohapatra and Siva Umapathy pp 4513–4518 DOI: 10.1021/jp013750j

Metal-to-Ligand Charge Transfer Excited-State ν(CO) Shifts in Rigid Media Dana M. Dattelbaum and Thomas J. Meyer pp 4519–4524 DOI: 10.1021/jp014057z Supporting Info

Reaction of Benzene Molecule on Size-Selected Nickel Cluster Ions Tetsu Hanmura, Masahiko Ichihashi, and Tamotsu Kondow pp 4525–4528 DOI: 10.1021/jp014210p

Infrared Photodissociation Spectroscopy of Protonated Formic Acid−Water Binary Clusters, H+·(HCOOH)n·H2O (n = 1−5). Spectroscopic Study of Ion Core Switch Model and Magic Number Yoshiya Inokuchi and Nobuyuki Nishi pp 4529–4535 DOI: 10.1021/jp014432n

FTIR Investigation of the Fluorocyclohexane Ring Inversion in Liquid Kr Alexandr I. Fishman, Wouter A. Herrebout, and Benjamin J. van der Veken pp 4536–4542 DOI: 10.1021/jp0144855

Fragmentation Chemistry of DMSO Complexes of Metal Dications Alexandre A. Shvartsburg and Jon G. Wilkes pp 4543–4551 DOI: 10.1021/jp020292l Supporting Info

Effect of Solute−Solvent Compatibility on Total Luminescence Spectra of Perylene in Shpol'skii Matrixes at Liquid Helium Temperature Krystyna Palewska, Józef Lipiński, Tomasz Misiaszek, and Juliusz Sworakowski pp 4552–4557 DOI: 10.1021/jp020493p

Kinetics and Mechanism of HO2 Uptake on Solid NaCl R. G. Remorov, Yu. M. Gershenzon, L. T. Molina, and M. J. Molina pp 4558–4565 DOI: 10.1021/jp013179o

Continuous Measurements of the Water Activities of Aqueous Droplets of Water-Soluble Organic Compounds Man Yee Choi and Chak K. Chan pp 4566–4572 DOI: 10.1021/jp013875o

Evidence for β Scission in the Oxidation of Amino Acids Pawel Wisniowski, Ian Carmichael, Richard W. Fessenden, and Gordon L. Hug pp 4573–4580 DOI: 10.1021/jp0139383

Gas-Phase Reactions of Transition-Metal Ions with Molecular Oxygen:  Room-Temperature Kinetics and Periodicities in Reactivity Gregory K. Koyanagi, Doina Caraiman, Voislav Blagojevic, and Diethard K. Bohme pp 4581–4590 DOI: 10.1021/jp014145j

Femtosecond Multicolor Pump−Probe Study of Ultrafast Electron Transfer of [(NH3)5RuIIINCRuII(CN)5]- in Aqueous Solution Dong Hee Son, Patanjali Kambhampati, Tak W. Kee, and Paul F. Barbara pp 4591–4597 DOI: 10.1021/jp014151f

The Selective OH Radical Oxidation of Sorbitylfurfural:  A Combined Experimental and Theoretical Study Salvatore S. Emmi, Mila D'Angelantonio, Gabriella Poggi, Marialuisa Russo, Giancarlo Beggiato, and Bo Larsen pp 4598–4607 DOI: 10.1021/jp014304z Supporting Info

Thermally Stable Sites for Electron Capture in Directly Ionized DNA:  Free Radicals Produced by the Net Gain of Hydrogen at C5/C6 of Cytosine and Thymine in Crystalline Oligodeoxynucleotides Michael G. Debije and William A. Bernhard pp 4608–4615 DOI: 10.1021/jp014615+

An ab Initio Study of the Reaction of Propargyl Cation with Ammonia Ramón López, Emma del Río, M. Isabel Menéndez, and Tomás L. Sordo pp 4616–4622 DOI: 10.1021/jp012930q Supporting Info

A PW91 Density Functional Study of Conformational Choice in 2-Phenylethanol, n-Butylbenzene, and Their Cations:  Problems for Density Functional Theory? Matthew D. Patey and Caroline E. H. Dessent pp 4623–4631 DOI: 10.1021/jp012966i

Global Hardness Evaluation Using Simplified Models for the Hardness Kernel Miquel Torrent-Sucarrat, Miquel Duran, and Miquel Solà pp 4632–4638 DOI: 10.1021/jp013249r

On the Stability of N5+N5- Stefan Fau, Kenneth J. Wilson, and Rodney J. Bartlett pp 4639–4644 DOI: 10.1021/jp015564j Supporting Info

Quantum Chemical and Conventional Transition-State Theory Calculations of Rate Constants for the NO3 + Alkane Reaction Graciela Bravo-Pérez, J. Raúl Alvarez-Idaboy, Armando Cruz-Torres, and Ma. Esther Ruíz pp 4645–4650 DOI: 10.1021/jp013876g

An Experimental Determination of the Cr−DMB (DMB = 3,3-Dimethyl-1-butene) Bond Energy in Cr(CO)5(DMB):  Effects of Alkyl Substitution on Chromium−Olefin Bond Energies in Cr(CO)5(olefin) Complexes David L. Cedeño and Eric Weitz pp 4651–4660 DOI: 10.1021/jp013912b

Competition between X···H···Y Intramolecular Hydrogen Bonds and X····Y (X = O, S, and Y = Se, Te) Chalcogen−Chalcogen Interactions Pablo Sanz, Manuel Yáñez, and Otilia Mó pp 4661–4668 DOI: 10.1021/jp0143645

Effects of Hydrogen Bonding to Amines on the Phenol/Phenoxyl Radical Oxidation Ying Fang, Lei Liu, Yong Feng, Xiao-Song Li, and Qing-Xiang Guo pp 4669–4678 DOI: 10.1021/jp014425z

Optimization of Conical Intersections with Floating Occupation Semiempirical Configuration Interaction Wave Functions A. Toniolo, M. Ben-Nun, and T. J. Martínez pp 4679–4689 DOI: 10.1021/jp014289y

η5-N5- −Metal−η7-N73-:  A New Class of Compounds Laura Gagliardi and Pekka Pyykkö pp 4690–4694 DOI: 10.1021/jp0155821

Blue-Shifting Hydrogen Bonds Kersti Hermansson pp 4695–4702 DOI: 10.1021/jp0143948

Temporary Anion States of closo-Carboranes and Diethyl Carborane K. Aflatooni, G. A. Gallup, and P. D. Burrow pp 4703–4708 DOI: 10.1021/jp014498i

A Theoretical Study of Excited State Properties of Adenine−Thymine and Guanine−Cytosine Base Pairs M. K. Shukla and Jerzy Leszczynski pp 4709–4717 DOI: 10.1021/jp014516w Supporting Info

Intramolecular Bonding and Charge Distributions in XO4 (X = Si, P, S, Cl and Ge, As, Se, Br) Oxyanions from Topological Analyses of the Electron Density Jean-François Boily pp 4718–4724 DOI: 10.1021/jp014619e

Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry David A. Dixon, W.A. de Jong, Kirk A. Peterson, and Joseph S. Francisco pp 4725–4728 DOI: 10.1021/jp0147067

Theoretical Analysis of the Electron Spin Density Distribution of the Flavin Semiquinone Isoalloxazine Ring within Model Protein Environments José I. García, Milagros Medina, Javier Sancho, Pablo J. Alonso, Carlos Gómez-Moreno, José A. Mayoral, and Jesús I. Martínez pp 4729–4735 DOI: 10.1021/jp014696+

Nonclassical Pathways for Silsesquioxane Growth Karl Jug and Igor P. Gloriozov pp 4736–4744 DOI: 10.1021/jp014708r

Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene:  A Multireference Approach Ivan Ljubić and Aleksandar Sabljić pp 4745–4757 DOI: 10.1021/jp025562e Supporting Info

Redox and Acidity Properties of 2,2‘- and 4,4‘-Biphenol and the Corresponding Phenoxyl Radicals Mats Jonsson, Johan Lind, and Gábor Merényi pp 4758–4762 DOI: 10.1021/jp0129232

Influence of the Structure of the Amino Group and Polarity of the Medium on the Photophysical Behavior of 4-Amino-1,8-naphthalimide Derivatives Satyen Saha and Anunay Samanta pp 4763–4771 DOI: 10.1021/jp013287a

Reduction of Cobalt and Iron Corroles and Catalyzed Reduction of CO2 Jan Grodkowski and Pedatsur NetaEtsuko FujitaAtif Mahammed, Liliya Simkhovich, and Zeev Gross pp 4772–4778 DOI: 10.1021/jp013668o

Cluster Structures in Aqueous HNO3 and H2SO4 Solutions:  In Relation with Equivalent Conductivity Hitomi Kobara, Akihiro Wakisaka, Koji Takeuchi, and Takashi Ibusuki pp 4779–4783 DOI: 10.1021/jp0146216

Electron Transfer Reactions of C-shaped Molecules in Alkylated Aromatic Solvents:  Evidence that the Effective Electronic Coupling Magnitude Is Temperature-Dependent Andrew M. Napper, Ian Read, and David H. WaldeckRuth W. Kaplan and Matthew B. Zimmt pp 4784–4793 DOI: 10.1021/jp0204455

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis Jordi Poater, Miquel Solà, Miqel Duran, and Xavier Fradera: p 4794 DOI: 10.1021/jp0204511

Issue 19

Permanent Chiral Twisting of Nonchiral Carbon Nanotubes Manuel Melle-Franco, Maurizio Prato, and Francesco Zerbetto pp 4795–4797 DOI: 10.1021/jp025657g

Role of Hydrogen-Bonded Intermediates in the Bimolecular Reactions of the Hydroxyl Radical Ian W. M. Smith and A. R. Ravishankara pp 4798–4807 DOI: 10.1021/jp014234w

Parameters Influencing the On- and Off-Times in the Fluorescence Intensity Traces of Single Cyanine Dye Molecules Fabian Köhn, Johan Hofkens, Roel Gronheid, Mark Van der Auweraer, and Frans C. De Schryver pp 4808–4814 DOI: 10.1021/jp012959u

Direct Determination of the S1 Excited-State Energies of Xanthophylls by Low-Temperature Fluorescence Spectroscopy Jesusa S. Josue and Harry A. Frank pp 4815–4824 DOI: 10.1021/jp014150n

A Crossed Beam and ab Initio Investigation of the Reaction of Hydrogen Sulfide, H2S(X1A1), with Dicarbon Molecules, C2(X1Σg+) R. I. KaiserM. Yamada and Y. Osamura pp 4825–4832 DOI: 10.1021/jp0143802

Ultrafast Charge Recombination of Photogenerated Ion Pairs to an Electronic Excited State Ana Morandeira, Laurine Engeli, and Eric Vauthey pp 4833–4837 DOI: 10.1021/jp014393f

Spin-Polarized Nitroxide Radicals in Organic Glasses Valery F. Tarasov, Ilya A. Shkrob, and Alexander D. Trifunac pp 4838–4845 DOI: 10.1021/jp014406p Supporting Info

EPR Line Shifts and Line Shape Changes Due to Spin Exchange of Nitroxide Free Radicals in Liquids 2. Extension to High Spin Exchange Frequencies and Inhomogeneously Broadened Spectra Barney L. Bales and Miroslav Peric pp 4846–4854 DOI: 10.1021/jp014518g

Aerosol Spectroscopy of Dihydroxyacetone:  Gas Phase and Nanoparticles Ruth SignorellDavid Luckhaus pp 4855–4867 DOI: 10.1021/jp0130968

Intense Blue Luminescence of 3,4,6-Triphenyl-α-pyrone in the Solid State and Its Electronic Characterization Keisuke Hirano, Satoshi Minakata, and Mitsuo KomatsuJin Mizuguchi pp 4868–4871 DOI: 10.1021/jp013850p

Infrared Characterization of the Icosahedral Shell Closing in Cl-·H2O·Arn (1 ≤ n ≤ 13) Clusters S. A. Corcelli, J. A. Kelley, J. C. Tully, and M. A. Johnson pp 4872–4879 DOI: 10.1021/jp013956k

The Raman, Ultraviolet, and Infrared Spectra and the JSi=C NMR Coupling Constant of the Stable Silene (t-BuMe2Si)(Me3Si)Si=2-Ad. Manifestations of the Si=C Double Bond Michael Bendikov and Yitzhak ApeloigSergey Bukalov, Irina Garbuzova, and Larissa Leites pp 4880–4885 DOI: 10.1021/jp014158x

LIF and IR Dip Spectra of Jet-Cooled p-Aminophenol−M (M = CO, N2): Hydrogen-Bonded or Van der Waals-Bonded Structure? Hirotoshi Mori, Hitomi Kugisaki, Yoshiya Inokuchi, Nobuyuki Nishi, Eisaku Miyoshi, Kenji Sakota, Kazuhiko Ohashi, and Hiroshi Sekiya pp 4886–4890 DOI: 10.1021/jp014594j

Photoelectron Spectroscopy of Cobalt Oxide Cluster Anions Axel Pramann, Kiichirou Koyasu, and Atsushi NakajimaKoji Kaya pp 4891–4896 DOI: 10.1021/jp020247d

Experiments on Flow-Distributed Oscillations in the Belousov−Zhabotinsky Reaction Mads Krn and Michael Menzinger pp 4897–4903 DOI: 10.1021/jp013095f

Solution of Some One- and Two-Dimensional Master Equation Models for Thermal Dissociation:  The Dissociation of Methane in the Low-Pressure Limit James A. Miller and Stephen J. KlippensteinChristophe Raffy pp 4904–4913 DOI: 10.1021/jp0144698

Quantum Scattering Calculations of the O(1D) + N2(X1Σg+) → O(3P) + N2(X1Σg+) Spin-Forbidden Electronic Quenching Collision Toshiyuki Takayanagi pp 4914–4921 DOI: 10.1021/jp0200425

Reactions of Silylene with Unreactive Molecules. I:  Carbon Dioxide; Gas-Phase Kinetic and Theoretical Studies Rosa BecerraJ. Pat CannadyRobin Walsh pp 4922–4927 DOI: 10.1021/jp020091h

Effects of a Paracyclophane Linker on the Charge-Transfer Transition of 4-(Dimethylamino)-4‘-nitrostilbene Andrew M. Moran, Glenn P. Bartholomew, Guillermo C. Bazan, and Anne Myers Kelley pp 4928–4937 DOI: 10.1021/jp025504t

Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes Eliseo Ruiz, Coen de Graaf, Pere Alemany, and Santiago Alvarez pp 4938–4941 DOI: 10.1021/jp015565b

A Computational and Experimental Study on the Relative Stabilities of Cis and Trans Isomers of N-Alkylamides in Gas Phase and in Solution Antonio García Martínez, Enrique Teso Vilar, Amelia García Fraile, and Paloma Martínez-Ruiz pp 4942–4950 DOI: 10.1021/jp012891i

Novel Approach to the Detection of Triacetone Triperoxide (TATP):  Its Structure and Its Complexes with Ions F. Dubnikova, R. Kosloff, Y. Zeiri, and Z. Karpas pp 4951–4956 DOI: 10.1021/jp014189s

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates Antonio Fernández-RamosDonald G. TruhlarJosé C. Corchado and Joaquín Espinosa-García pp 4957–4960 DOI: 10.1021/jp014204t

Ferromagnetic Bonding:  Properties of High-Spin Lithium Clusters n+1Lin (n = 2−12) Devoid of Electron Pairs Sam P. de Visser, David Danovich, Wei Wu, and Sason Shaik pp 4961–4969 DOI: 10.1021/jp014665e Supporting Info

Bystander Effects on Carbene Rearrangements:  A Computational Study Brian T. Hill, Zhendong Zhu, Aaron Boeder, Christopher M. Hadad, and Matthew S. Platz pp 4970–4979 DOI: 10.1021/jp020108w Supporting Info

Asymmetry in Symmetric Cycloadditions Shinichi Yamabe, Yukari Nishihara, and Tsutomu Minato pp 4980–4987 DOI: 10.1021/jp020109o

Quantum Mechanics Studies of the Intrinsic Conformation of Trehalose Alfred D. French, Glenn P. Johnson, Anne-Marie Kelterer, Michael K. Dowd, and Christopher J. Cramer pp 4988–4997 DOI: 10.1021/jp020126d

Infrared Matrix Isolation and Density Functional Theory Study of Intermediates in the Reactions of OVCl3 and CrCl2O2 with H2O Bethany L. Subel, David A. Kayser, and Bruce S. Ault pp 4998–5004 DOI: 10.1021/jp020118x

The Gas-Phase Acidities of Substituted Hydroxamic and Silahydroxamic Acids:  A Comparative ab Initio Study Milan Remko pp 5005–5010 DOI: 10.1021/jp020300y

Symmetry-Forbidden vs Symmetry-Allowed Electron and Hole Transfer in Medium Sized Intramolecular Organic Donor−Acceptor Radical Ions. A Trajectory Surface Hopping Study Garth A. Jones and Michael N. Paddon-RowBarry K. CarpenterPiotr Piotrowiak pp 5011–5021 DOI: 10.1021/jp0255839

Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method Konstantin M. Neyman, Dmitri I. Ganyushin, and Alexei V. MatveevVladimir A. Nasluzov pp 5022–5030 DOI: 10.1021/jp0204253

The Trimer Structures of Hydrazine Volker Dyczmons pp 5031–5040 DOI: 10.1021/jp020498m

Comment on “Identity Hydrogen Abstraction Reactions, X• + H−X‘ → X−H + X‘• (X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3):  A Valence Bond Modeling” Andreas A. Zavitsas pp 5041–5042 DOI: 10.1021/jp0155359

Reply to Comment on “Identity Hydrogen Abstraction Reactions, X• + H−X‘ → X−H + X‘• (X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3):  A Valence Bond Modeling” Sason Shaik, Samuël P. de Visser, Wei Wu, Lingchun Song, and Philippe C. Hiberty pp 5043–5045 DOI: 10.1021/jp015589i

Comment on Molecular Mechanics for Chemical Reactions Jan Florián pp 5046–5047 DOI: 10.1021/jp0135510

Reply to Comment on Molecular Mechanics for Chemical Reactions Donald G. Truhlar pp 5048–5050 DOI: 10.1021/jp0143342

Issue 20

Dynamics of Hydrogen Atom Transfer in Indole(NH3)n Clusters V. Stert, L. Hesse, H. Lippert, C. P. Schulz, and W. Radloff pp 5051–5053 DOI: 10.1021/jp0156120

Cyclic Successive First-Order Reactions, Oscillations, Resonance and Spectra Akio Morita pp 5054–5059 DOI: 10.1021/jp0201783

Representing Potential Energy Functions by Expansions in Orthogonal Polynomials. Generalized SPF Potentials Robert G. Parr and Paul W. Ayers pp 5060–5062 DOI: 10.1021/jp020241o

The Chemical Langevin and Fokker−Planck Equations for the Reversible Isomerization Reaction Daniel T. Gillespie pp 5063–5071 DOI: 10.1021/jp0128832

Dielectric Relaxation in Ice and Ice Clathrates and Its Connection to the Low-Temperature Phase Transition Induced by Alkali Hydroxides as Dopants Madhusudan Tyagi and S. S. N. Murthy pp 5072–5080 DOI: 10.1021/jp012097x

Highly Unsaturated Hydrogenated Silicon Clusters, SinHx (n = 3−10, x = 0−3), in Flash Pyrolysis of Silane and Disilane Steven D. Chambreau, Liming Wang, and Jingsong Zhang pp 5081–5087 DOI: 10.1021/jp012451r

Tautomerism of the DNA Base Guanine and Its Methylated Derivatives as Studied by Gas-Phase Infrared and Ultraviolet Spectroscopy Michel Mons, Iliana Dimicoli, François Piuzzi, Benjamin Tardivel, and Mohamed Elhanine pp 5088–5094 DOI: 10.1021/jp0139742

Solvation for Ions and Counterions:  Complementary Relation between Ion−Counterion and Ion−Solvent Interaction Shunsuke Mochizuki and Akihiro Wakisaka pp 5095–5100 DOI: 10.1021/jp014583q

Distortion of the Fluorescence Spectrum of Anthracene with Increasing Laser Pulse Excitation Energy Juan Carlos del Valle, Andrzej M. Turek, Nikolay D. Tarkalanov, and Jack Saltiel pp 5101–5104 DOI: 10.1021/jp014688t

Photophysical and Electrochemical Properties of New Bacteriochlorins and Characterization of Radical Cation and Radical Anion Species Shunichi Fukuzumi, Kei Ohkubo, Yihui Chen, Ravindra K. Pandey, Riqiang Zhan, Jianguo Shao, and Karl M. Kadish pp 5105–5113 DOI: 10.1021/jp025665x

Effect of Sodium on HCl Hydrate Diffusion in Ice:  Evidence for Anion−Cation Trapping Frank E. Livingston and Steven M. George pp 5114–5119 DOI: 10.1021/jp0145309

Mass Accommodation Coefficients of Phenol, 2-Nitrophenol, and 3-Methylphenol over the Temperature Range 278−298 K B. Müller and M. R. Heal pp 5120–5127 DOI: 10.1021/jp013559+

A Pentagon-Proximity Model for Local Aromaticity in Fullerenes and Nanotubes G. Van Lier, P. W. Fowler, F. De Proft, and P. Geerlings pp 5128–5135 DOI: 10.1021/jp013642x

Metal Ion Binding:  An Electronic Structure Study of M+(Dimethyl Ether)n, M = Cu, Ag, and Au and (n = 1−4), Complexes David Feller and David A. Dixon pp 5136–5143 DOI: 10.1021/jp013911j

Structures, Stabilities, and Ionization Potentials of Dodecahedrane Endohedral Complexes Damian Moran, Frank Stahl, Eluvathingal D. Jemmis, Henry F. Schaefer III, and Paul von R. Schleyer pp 5144–5154 DOI: 10.1021/jp014471z

Density Functional Study of the Proline-Catalyzed Direct Aldol Reaction Kathryn N. Rankin, James W. Gauld, and Russell J. Boyd pp 5155–5159 DOI: 10.1021/jp020079p Supporting Info

Parametrization of a Universal Solvation Model for Molecules Containing Silicon Paul Winget, Jason D. Thompson, Christopher J. Cramer, and Donald G. Truhlar pp 5160–5168 DOI: 10.1021/jp020277g Supporting Info

Electronic Structure of Halogen-Substituted Methyl Radicals:  Equilibrium Geometries and Vibrational Spectra of CH2Cl and CH2F Sergey V. Levchenko and Anna I. Krylov pp 5169–5176 DOI: 10.1021/jp020275w

Ab Initio Study of the Geometries and Vibrational Properties of the Low-Lying Electronic States of Neutral and Anionic M3 (M = P, As, Sb, and Bi):  The Photoelectron Spectroscopy of the Anions Heechol Choi, Chungmin Park, and Kyoung K. Baeck pp 5177–5187 DOI: 10.1021/jp020325x

Calculated Bond Energies of Gas-Phase, Main-Group Metal Ions with Small Hydrocarbon Radicals Simon Petrie pp 5188–5196 DOI: 10.1021/jp020433j

Issue 21

Real-Time Observation of Intra- and Intermolecular Vibrational Energy Flow of Selectively Excited Alkyl Iodides in Solution:  The Effect of Chemical Substitution J. Assmann, A. Charvat, D. Schwarzer, C. Kappel, K. Luther, and B. Abel pp 5197–5201 DOI: 10.1021/jp015552y

Collisional Deactivation of PH2(Ã2A1; v‘2 = 1,0) and PH2(2B1; v‘ ‘2 = 1) by Some Triatomic Molecules Chieu Nguyen Xuan and Alessandro Margani pp 5202–5209 DOI: 10.1021/jp013181f

Excited State Intramolecular Proton Transfer and Metal Ion Complexation of 2-(2‘-Hydroxyphenyl)benzazoles in Aqueous Solution Maged M. Henary and Christoph J. Fahrni pp 5210–5220 DOI: 10.1021/jp014634j

Isotopically Selective Infrared Multiphoton Dissociation of Vibrationally Excited SiH4 J. Makowe, O. V. Boyarkin, and T. R. Rizzo pp 5221–5229 DOI: 10.1021/jp015609g

Breathers or Structural Instability in Solid L-Alanine:  a New IR and Inelastic Neutron Scattering Vibrational Spectroscopic Study Mariette Barthes, Aasmund Fahre Vik, Alexandra Spire, Heloisa N. Bordallo, and Juergen Eckert pp 5230–5241 DOI: 10.1021/jp015615c Supporting Info

Electronic Spectra and Structures of Solvated NH4 Radicals, NH4(NH3)n (n = 1−8) Shinji Nonose, Tomokazu Taguchi, Feiwu Chen, Suehiro Iwata, and Kiyokazu Fuke pp 5242–5248 DOI: 10.1021/jp0145457

Isolated Building Blocks of Photonic Materials:  High-Resolution Excited-State Photoelectron Spectroscopy of Jet-Cooled Tetramethylethylene and 1,1‘-Bicyclohexylidene R. A. Rijkenberg and W. J. BumaC. A. van Walree and L. W. Jenneskens pp 5249–5262 DOI: 10.1021/jp014685g

Effect of Solvent on the O2(a1Δg) → O2(b1Σg+) Absorption Spectrum:  Demonstrating the Importance of Equilibrium vs Nonequilibrium Solvation Niels Dam, Tamás Keszthelyi, Lars K. Andersen, Kurt V. Mikkelsen, and Peter R. Ogilby pp 5263–5270 DOI: 10.1021/jp0200876

Influence of Visible Light and Malonic Acid Derivatives on the Autocatalytic Oxidation of Ru(II) by Bromate Ions Ludovit Treindl, Takeko Matsumura-Inoue, and Peter Ruoff pp 5271–5278 DOI: 10.1021/jp0136720

Kinetics and Product Yields in the Heterogeneous Reactions of HOBr with Ice Surfaces Containing NaBr and NaCl Amy K. Huff and Jonathan P. D. Abbatt pp 5279–5287 DOI: 10.1021/jp014296m

Solvent Mediated Superexchange in a C-Clamp Shaped Donor-Bridge-Acceptor Molecule:  The Correlation between Solvent Electron Affinity and Electronic Coupling Andrew M. Napper, Ian Read, Ruth Kaplan, Matthew B. Zimmt, and David H. Waldeck pp 5288–5296 DOI: 10.1021/jp014529+ Supporting Info

Rate Constants For H + O2 + M → HO2 + M in Seven Bath Gases J. V. Michael, M.-C. Su, J. W. Sutherland, J. J. Carroll, and A. F. Wagner pp 5297–5313 DOI: 10.1021/jp020229w

Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited Species J. D. Garrido, P. J. S. B. Caridade, and A. J. C. Varandas pp 5314–5322 DOI: 10.1021/jp0203245

Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes Titus V. Albu, Benjamin J. Lynch, and Donald G. TruhlarAlan C. Goren, David A. Hrovat, and Weston Thatcher BordenRobert A. Moss pp 5323–5338 DOI: 10.1021/jp020544i Supporting Info

Theoretical Studies Concerning the Optimization of Conjugated Molecules for Third-Order Nonlinear Optics Eric E. Moore and David Yaron pp 5339–5347 DOI: 10.1021/jp012999y

Excimer Formation of Dimethyl 2,6-Naphthalene Dicarboxylate Embedded in a Poly(methyl methacrylate) Matrix C. Spies and R. Gehrke pp 5348–5352 DOI: 10.1021/jp014178z

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena Patricia Pérez, Juan Andrés, V. S. Safont, O. Tapia, and Renato Contreras pp 5353–5357 DOI: 10.1021/jp014236g

Rate Coefficient and Product Branching Measurements for the Reaction OH + Bromopropane from 230 to 360 K Mary K. Gilles, James B. Burkholder, Tomasz Gierczak, Paul Marshall, and A. R. Ravishankara pp 5358–5366 DOI: 10.1021/jp014736+ Supporting Info

Theoretical Study of Potential Energy Surfaces for N12 Clusters Qian Shu Li and Jun Fang Zhao pp 5367–5372 DOI: 10.1021/jp020110n

Aromatic Carboxylate Superhalogens and Multiply Charged Anions Mark Enlow and J. V. Ortiz pp 5373–5379 DOI: 10.1021/jp0201074

Electronic Structure of Thiophene Oligomer Dications:  An Alternative Interpretation from the Spin-Unrestricted DFT Study Yi Gao, Chun-Gen Liu, and Yuan-Sheng Jiang pp 5380–5384 DOI: 10.1021/jp025531j

To What Extent Do External Fields and Vibrational and Isotopic Effects Influence NMR Coupling Constants Across Hydrogen Bonds? Two-Bond Cl−N Spin−Spin Coupling Constants (2hJCl-N) in Model ClH:NH3 Complexes Janet E. Del Bene and Meredith J. T. Jordan pp 5385–5392 DOI: 10.1021/jp020348b

Ionic Hydration Behavior Derived from Infrared Spectra in HDO Janusz Stangret and Teresa Gampe pp 5393–5402 DOI: 10.1021/jp014063v

Issue 22

Diffusion Measurements by Single-Molecule Spot-Size Analysis J. Schuster, F. Cichos, and C. von Borczyskowski pp 5403–5406 DOI: 10.1021/jp0144451

Highly Excited Motion in Molecules:  Saddle-Node Bifurcations and Their Fingerprints in Vibrational Spectra M. JoyeuxS. C. FarantosR. Schinke pp 5407–5421 DOI: 10.1021/jp0131065

Electron Transfer-Induced Conformational Changes of Highly Hindered Aromatic Compounds. The Case of Hexakis(alkylsulfonyl)benzenes Bruno Fabre, Philippe Hapiot, and Jacques Simonet pp 5422–5428 DOI: 10.1021/jp025510p Supporting Info

Electronic and Vibrational Structure of Copper Dibromide Martin Lorenz and Vladimir E. Bondybey pp 5429–5436 DOI: 10.1021/jp014441w

Field Dependence of Mobilities for Gas-Phase-Protonated Monomers and Proton-Bound Dimers of Ketones by Planar Field Asymmetric Waveform Ion Mobility Spectrometer (PFAIMS) E. Krylov, E. G. Nazarov, R. A. Miller, B. Tadjikov, and G. A. Eiceman pp 5437–5444 DOI: 10.1021/jp020009i

Quantum Interference Effects in the Ultraviolet Photolysis of Ar−HCl Following Total Fragmentation into H + Ar + Cl J. C. Juanes-Marcos and A. García-Vela pp 5445–5454 DOI: 10.1021/jp020081g

Multifragmentation of the Au(H2O)n≤10+ Cluster Ions by Collision with Helium L. Poisson, F. Lepetit, J.-M. Mestdagh, and J.-P. Visticot pp 5455–5462 DOI: 10.1021/jp025557a

Direct C−C Bond Breaking in the Reaction of O(3P) with Flouropolymers in Low Earth Orbit Asta Gindulytė and Lou MassaBruce A. Banks and Sharon K. R. Miller pp 5463–5467 DOI: 10.1021/jp0132578

Reaction Kinetics in the Ionic Liquid Methyltributylammonium Bis(Trifluoromethylsulfonyl)imide. Pulse Radiolysis Study of •CF3 Radical Reactions J. Grodkowski and P. Neta pp 5468–5473 DOI: 10.1021/jp020165p

Reaction Rate Predictions Via Group Additivity. Part 3:  Effect of Substituents with CH2 as the Mediator Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr. pp 5474–5489 DOI: 10.1021/jp013957c Supporting Info

Theoretical Study of CH + O2 Reactions Ming-Bao Huang, Bo-Zhen Chen, and Zhi-Xiang Wang pp 5490–5497 DOI: 10.1021/jp020424a

Quantum Molecular Dynamics Simulations Regarding the Dechlorination of Trichloro Ethene in the Interlayer Space of the 2:1 Clay Mineral Nontronite Brian J. Teppen, Ching-Hsing Yu, Susan Q. Newton, David M. Miller, and Lothar Schäfer pp 5498–5503 DOI: 10.1021/jp0132127

Comparison of Nonlinear Transformation Methods for Electron Density Approximation Thomas E. Exner and Paul G. Mezey pp 5504–5509 DOI: 10.1021/jp014362k

Quantitative Representation of Specific Rate Constants k(E) for the Photoisomerization of Diphenylpolyenes:  The Solution of a Longstanding Problem J. Schroeder, T. Steinel, and J. Troe pp 5510–5516 DOI: 10.1021/jp014387j

Short Strong Hydrogen Bonds:  A Valence Bond Analysis Stéphane Humbel pp 5517–5520 DOI: 10.1021/jp0202789

An MO−VB Approach for the Determination of Intermolecular Forces. Theory and Calculations on the He2, He−CH4, and He−H2O Systems Gabriele Calderoni, Fausto Cargnoni, Antonino Famulari, and Mario Raimondi pp 5521–5528 DOI: 10.1021/jp020681f

Influence of Substituents on Cation−π Interactions. 1. Absolute Binding Energies of Alkali Metal Cation−Toluene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies R. Amunugama and M. T. Rodgers pp 5529–5539 DOI: 10.1021/jp014307b Supporting Info

Issue 23

C + C2H2: A Key Reaction in Interstellar Chemistry David C. Clary, Erasmo Buonomo, Ian R. Sims, Ian W. M. Smith, Wolf D. Geppert, Christian Naulin, Michel Costes, Laura Cartechini, and Piergiorgio Casavecchia pp 5541–5552 DOI: 10.1021/jp020310z

Ultrafast Nonequilibrium Charge Recombination Dynamics of Excited Donor−Acceptor Complexes Olivier Nicolet and Eric Vauthey pp 5553–5562 DOI: 10.1021/jp025542c

Nonstatistical Translational Energy Distribution of H2 Elimination Products from Co+(3F4) + Propane Emily L. Reichert and James C. Weisshaar pp 5563–5576 DOI: 10.1021/jp0137827

Substituent Effect on the Dual Fluorescence of Benzanilides and N-Methylbenzanilides in Cyclohexane. Direct Evidence for Intramolecular Charge Transfer Xuan Zhang, Xiang-Ying Sun, Chao-Jie Wang, and Yun-Bao Jiang pp 5577–5581 DOI: 10.1021/jp013836c

Photoluminescence of C60 and Its Photofragments in the Gas Phase Young Jong Lee, Nam Woong Song, and Seong Keun Kim pp 5582–5590 DOI: 10.1021/jp0146871

Structure and Photoinduced Excited State Keto−Enol Tautomerization of 7-Hydroxyquinoline-(CH3OH)n Clusters Yoshiteru Matsumoto, Takayuki Ebata, and Naohiko Mikami pp 5591–5599 DOI: 10.1021/jp0201128

Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5- (Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and ab Initio Calculations Hua-Jin Zhai and Lai-Sheng WangAleksey E. Kuznetsov and Alexander I. Boldyrev pp 5600–5606 DOI: 10.1021/jp020115k

DFT Calculation of NMR JFF Spin−Spin Coupling Constants in Fluorinated Pyridines Verónica Barone, Juan E. Peralta, Rubén H. Contreras, and James P. Snyder pp 5607–5612 DOI: 10.1021/jp020212d

Kinetics of the Reaction between Propargyl Radical and Acetylene Vadim D. Knyazev and Irene R. Slagle pp 5613–5617 DOI: 10.1021/jp0144909

Investigation of the Influence of Heavy Water on Kinetic Pathways in the Bray−Liebhafsky Reaction Dragomir R. Stanisavljev and Vladana B. Vukojević pp 5618–5625 DOI: 10.1021/jp020086d

Valence One-Electron and Shake-Up Ionization Bands of Carbon Clusters. III. The Cn (n = 5,7,9,11) Rings M. S. Deleuze, M. G. Giuffreda, and J.-P. François pp 5626–5637 DOI: 10.1021/jp014260u

Molecular Mechanics (MM4) Calculations on Amides Charles H. Langley and Norman L. Allinger pp 5638–5652 DOI: 10.1021/jp014426r Supporting Info

Electronegativity Versus Lone Pair Shape:  A Comparative Study of Phosphaferrocenes and Azaferrocenes Gilles Frison, François Mathey, and Alain Sevin pp 5653–5659 DOI: 10.1021/jp0258816 Supporting Info

Modeling Copper(I) Complexes:  SIBFA Molecular Mechanics versus ab Initio Energetics and Geometrical Arrangements N. Gresh, C. Policar, and C. Giessner-Prettre pp 5660–5670 DOI: 10.1021/jp0106146 Supporting Info

Blue-Shifting C−H···X (X = O, Halogen) Hydrogen Bonds in the Dimers of Formaldehyde Derivatives Attila Kovács, Andrea Szabó, Dénes Nemcsok, and István Hargittai pp 5671–5678 DOI: 10.1021/jp020427n

The Reaction of Cu(I) (1S and 3D) with N2O:  An ab Initio Study Annelies Delabie and Kristine Pierloot pp 5679–5685 DOI: 10.1021/jp014569d

Reaction-Path Dynamics Calculations Using Integrated Methods. The CF3CH3 + OH Hydrogen Abstraction Reaction J. Espinosa-García pp 5686–5696 DOI: 10.1021/jp0145513

Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase Silvia Simon, Mariona Sodupe, and Juan Bertran pp 5697–5702 DOI: 10.1021/jp020011+

Ring Current Patterns in Annelated Bicyclic Polyenes Remco W. A. Havenith, Francesca Lugli, Patrick W. Fowler, and Erich Steiner pp 5703–5708 DOI: 10.1021/jp0204962

High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH2=CHCH2X with X = BH2, NH2, and CH3 Jun Yong Choi, Chang Kon Kim, Chan Kyung Kim, and Ikchoon Lee pp 5709–5715 DOI: 10.1021/jp025721u

Sigma Bonded Radical Cation Complexes:  A Theoretical Study Dilip K. Maity pp 5716–5721 DOI: 10.1021/jp025880d

Quantitative Analysis of Mixing Structures in Chaotic Flows Generated by Infinitely Fast Reactions in the Presence of Diffusion M. Giona, S. Cerbelli, and A. Adrover pp 5722–5736 DOI: 10.1021/jp013781e

Study of Local Hard−Soft Acid−Base Principle to Multiple-Site Interactions K. R. S. Chandrakumar and Sourav Pal pp 5737–5744 DOI: 10.1021/jp014499a

Issue 24

Mapping Reaction Dynamics via State-to-State Measurements:  Rotations Tell the Tale James J. Valentini pp 5745–5759 DOI: 10.1021/jp0201027

Picosecond Dynamics and Mechanisms of Photoexcited Cu(II)-5,10,15,20-meso-tetrakis(4-N-methylpyridyl)porphyrin Quenching by Oxygen-Containing Lewis-Base Solvents Vladimir S. Chirvony, Michel Négrerie, Jean-Louis Martin, and Pierre-Yves Turpin pp 5760–5767 DOI: 10.1021/jp0134998

Medium Dependence of Intramolecular Vibrational Modes Coupled to MLCT Transitions in Metal Polypyridyl Complexes John D. Kestell, Zachary L. Williams, Laura K. Stultz, and Juan Pablo Claude pp 5768–5778 DOI: 10.1021/jp0204758

Vacuum Ultraviolet Spectroscopy of the Carbon Molecule C3 in Matrix Isolated State:  Experiment and Theory G. Monninger, M. Förderer, P. Gürtler, S. Kalhofer, S. Petersen, L. Nemes, P. G. Szalay, and W. Krätschmer pp 5779–5788 DOI: 10.1021/jp0142536

The Ultraviolet Photochemistry of Diacetylene with Styrene Allison G. Robinson, Paul R. Winter, and Timothy S. Zwier pp 5789–5796 DOI: 10.1021/jp014502q

Ethylidyne Tricobalt Nonacarbonyl:  Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra Stewart F. ParkerNicholas A. Marsh, Laure M. Camus, Michael K. Whittlesey, and Upali A. JayasooriyaGordon J. Kearley pp 5797–5802 DOI: 10.1021/jp014667z

Microwave Spectrum, Geometry, and Hyperfine Constants of PdCO Nicholas R. Walker, Joseph K−H. Hui, and Michael C. L. Gerry pp 5803–5808 DOI: 10.1021/jp0200831

Infrared Spectra of the Novel Ge2H2 and Ge2H4 Species and the Reactive GeH1,2,3 Intermediates in Solid Neon, Deuterium and Argon Xuefeng Wang, Lester Andrews, and Gary P. Kushto pp 5809–5816 DOI: 10.1021/jp020219v

Near Threshold Photochemistry of Propanal. Barrier Height, Transition State Structure, and Product State Distributions for the HCO Channel Gregory F. Metha, Andrew C. Terentis, and Scott H. Kable pp 5817–5827 DOI: 10.1021/jp025590x

Homoconjugated (NH···N)- Hydrogen Bonds with Great Proton Polarizability - FTIR and NMR Studies Robert Bauer and Georg Zundel pp 5828–5831 DOI: 10.1021/jp0204354

Ab Initio Molecular Orbital and RRKM Calculations of the Thermal Unimolecular Dissociation of the CH2ClO Radical Fuxiang Wu and Robert W. Carr pp 5832–5840 DOI: 10.1021/jp013326i

New Substrates for the Oscillating Briggs−Rauscher Reaction Stanley D. Furrow, Rinaldo Cervellati, and Giovanna Amadori pp 5841–5850 DOI: 10.1021/jp0138779 Supporting Info

Color Stabilization of Anthocyanins:  Effect of SDS Micelles on the Acid−Base and Hydration Kinetics of Malvidin 3-Glucoside (Oenin) João C. Lima, Carolina Vautier-Giongo, António Lopes, Eurico Melo, Frank H. Quina, and António L. Maçanita pp 5851–5859 DOI: 10.1021/jp014081c

Geometric Investigation of Association/Dissociation Kinetics with an Application to the Master Equation for CH3 + CH3 ↔ C2H6 Michael J. Davis and Stephen J. Klippenstein pp 5860–5879 DOI: 10.1021/jp014136a

Investigation of N2O Production from 266 and 532 nm Laser Flash Photolysis of O3/N2/O2 Mixtures E. G. Estupiñán, J. M. Nicovich, J. Li, D. M. Cunnold, and P. H. Wine pp 5880–5890 DOI: 10.1021/jp014242c

Heterogeneous Hydrolysis and Reaction of BrONO2 and Br2O on Pure Ice and Ice Doped with HBr Arnaud Aguzzi and Michel J. Rossi pp 5891–5901 DOI: 10.1021/jp014383e

Rate Coefficients for the Reactions of Cl Atoms with a Series of C3−C6 Hydroxyalkyl Nitrates at 296 ± 2 K Keren Treves, Lea Shragina, and Yinon Rudich pp 5902–5907 DOI: 10.1021/jp020088y

Cavity Ring-down Study of the Visible Absorption Spectrum of the Phenyl Radical and Kinetics of Its Reactions with Cl, Br, Cl2, and O2 K. Tonokura, Y. Norikane, and M. KoshiY. Nakano, S. Nakamichi, M. Goto, S. Hashimoto, and M. KawasakiM. P. Sulbaek AndersenM. D. Hurley and T. J. Wallington pp 5908–5917 DOI: 10.1021/jp025585t

Absolute Configuration and Conformational Stability of (S)-(+)-3-(2-Methylbutyl)thiophene and (+)-3,4-Di[(S)-2-methylbutyl)]thiophene and Their Polymers Feng Wang, Prasad L. Polavarapu, France Lebon, Giovanna Longhi, Sergio Abbate, and Marinella Catellani pp 5918–5923 DOI: 10.1021/jp014623q Supporting Info

Ionization Energies and Dyson Orbitals of 1,2-Dithiin J. V. Ortiz pp 5924–5927 DOI: 10.1021/jp020530c

A Theoretical Study on Decomposition Pathways of N7+ and N7- Clusters Qian Shu Li and Jun Fang Zhao pp 5928–5931 DOI: 10.1021/jp014402k

Structure and Electron Detachment Energies of Al3P - and Al3P3- Edet F. Archibong and Alain St-AmantSor Koon Goh and Dennis Marynick pp 5932–5937 DOI: 10.1021/jp014669j

Protonated Carbonic Acid and the Trihydroxymethyl Radical in the Gas Phase. A Neutralization−Reionization Mass Spectrometric and ab Initio/RRKM Study Pascal Gerbaux and František Tureek pp 5938–5950 DOI: 10.1021/jp020162c

Comment on “Evaluation and Test of Pauling's Electronegativity Scale” Derek W. Smith pp 5951–5952 DOI: 10.1021/jp012296g

Issue 25

State-Selected and State-to-State Ion−Molecule Reaction Dynamics Cheuk-Yiu Ng pp 5953–5966 DOI: 10.1021/jp020055i

Proton-Transfer Tautomerism in 10-Hydroxybenzo[h]quinolines:  Heavy Atom Effects and Non-Hydrogen-Bonded Photorotamer Formation in 77 K Glassy Matrixes Pi-Tai Chou, Guo-Ray Wu, Yun-I Liu, Wei-Shan Yu, and Chau-Shuen Chiou pp 5967–5973 DOI: 10.1021/jp020288+

Subpicosecond Kinetic Polarization Spectroscopic Study of the Complex Photophysical Behavior of Solutions of 9,9‘-Bianthryl Erik J. A. de Bekker, Audrius Pugzlys, and Cyril A. G. O. Varma pp 5974–5988 DOI: 10.1021/jp012693r

Electron Transfer from Triethylamine to the Triplet State of Dinitronaphthalenes, 4,4‘-Dinitrobiphenyl and 2,7-Dinitrofluorenone:  Time Resolved UV−Vis Spectroscopic and Conductometric Study in Polar Solvents Helmut Görner pp 5989–5998 DOI: 10.1021/jp013754o

Ultrafast Study of the Photodissociation of Bromoiodomethane in Acetonitrile upon 266 nm Excitation Alexander N. Tarnovsky, Magnus Wall, Magnus Gustafsson, Noelle Lascoux, Villy Sundström, and Eva Åkesson pp 5999–6005 DOI: 10.1021/jp014306j

Surface Jumping:  Franck−Condon Factors and Condon Points in Phase Space S. Kallush, Bilha Segev, A. V. Sergeev, and E. J. Heller pp 6006–6016 DOI: 10.1021/jp014336m

Solvation Dynamics in the Water Pool of Aerosol Sodium Dioctylsulfosuccinate Microemulsion:  Effect of Polymer Sobhan Sen, Partha Dutta, Dipankar Sukul, and Kankan Bhattacharyya pp 6017–6023 DOI: 10.1021/jp014411t

High-Pressure Studies of Rotational Dynamics for Coumarin 153 in Alcohols and Alkanes Naoki Ito and Okitsugu KajimotoKimihiko Hara pp 6024–6029 DOI: 10.1021/jp020226j

Vibrational Relaxation in β-Carotene Probed by Picosecond Stokes and Anti-Stokes Resonance Raman Spectroscopy David W. McCamant, Judy E. Kim, and Richard A. Mathies pp 6030–6038 DOI: 10.1021/jp0203595

Ion-Complex Formation in Aqueous Solutions of Calcium Nitrate. Acoustical Absorption Spectrometry Study R. Behrends, P. Miecznik, and U. Kaatze pp 6039–6043 DOI: 10.1021/jp014381u

Resolution of Benzophenone Delayed Fluorescence and Phosphorescence with Compensation for Thermal Broadening Andrzej M. Turek, Govindarajan Krishnamoorthy, Kathleen Phipps, and Jack Saltiel pp 6044–6052 DOI: 10.1021/jp0200122 Supporting Info

About the Atypical Behavior of CrO3, MoO3, and WO3 during Their UV Laser Ablation/Ionization Frédéric Aubriet and Jean-François Muller pp 6053–6059 DOI: 10.1021/jp020432r

Rate Constant for the Recombination Reaction CH3 + CH3 → C2H6 at T = 298 and 202 K Regina J. Cody, Walter A. Payne, Jr., R. Peyton Thorn, Jr., Fred L. Nesbitt, Mark A. Iannone, Dwight C. Tardy, and Louis J. Stief pp 6060–6067 DOI: 10.1021/jp014044l

Formation of HCl+(A2Σ+) and HBr+(A2Σ+) Resulting from He(23S) Penning Ionization of HCl and HBr Ikuo Tokue, Hiroyuki Tanaka, and Katsuyoshi YamasakiShinkoh Nanbu pp 6068–6074 DOI: 10.1021/jp014104n

Ternary H2SO4/HNO3/H2O Optical Constants:  New Measurements from Aerosol Spectroscopy under Stratospheric Conditions M. L. Norman and R. E. MillerD. R. Worsnop pp 6075–6083 DOI: 10.1021/jp014138v

Triplet Excited States and Radical Intermediates Formed in Electron Pulse Radiolysis of Amino and Dimethylamino Derivatives of Benzophenone Ajay K. Singh, Dipak K. Palit, and Tulsi Mukherjee pp 6084–6093 DOI: 10.1021/jp014674n

A Shock Tube Study of Benzylamine Decomposition:  Overall Rate Coefficient and Heat of Formation of the Benzyl Radical Soonho Song, David M. Golden, Ronald K. Hanson, and Craig T. Bowman pp 6094–6098 DOI: 10.1021/jp020085l

Two Uracil Molecules Connected by an Excess Electron Caitlin S. Hall and Ludwik Adamowicz pp 6099–6101 DOI: 10.1021/jp0145107

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules B. Mennucci and J. TomasiR. CammiJ. R. Cheeseman and M. J. FrischF. J. Devlin, S. Gabriel, and P. J. Stephens pp 6102–6113 DOI: 10.1021/jp020124t

Structure and Bonding in [W10O32]n- Isopolyanions Adam J. Bridgeman and Germán Cavigliasso pp 6114–6120 DOI: 10.1021/jp025691v

Silver Ion Binding Energies of Amino Acids:  Use of Theory to Assess the Validity of Experimental Silver Ion Basicities Obtained from the Kinetic Method Tamer Shoeib, K. W. Michael Siu, and Alan C. Hopkinson pp 6121–6128 DOI: 10.1021/jp013662z Supporting Info

Calculation of Resonances and Product State Distributions for the Unimolecular Dissociation of H2S Hong Zhang and Sean C. Smith pp 6129–6136 DOI: 10.1021/jp013919t

Lanczos Subspace Time-Independent Wave Packet Calculations of S (1D) + H2 Reactive Scattering Hong Zhang and Sean C. Smith pp 6137–6142 DOI: 10.1021/jp0139181

Chlorination Chemistry 4. Ab Initio Study of the Addition, Metathesis, and Isomerization Channels Governing the Reaction of Chlorine Atom with Propargyl Chloride Jeffrey W. Hudgens and Carlos Gonzalez pp 6143–6153 DOI: 10.1021/jp013920s Supporting Info

(H2O)6 on a Virtual Metal Surface:  Many-Body Effects in the Bilayer Structure Timm Lankau pp 6154–6160 DOI: 10.1021/jp014206d

Ferromagnetic Coupling Behavior in Oxo-Bridged Binuclear Bis(η5-cyclopentadienyl)titanium(III) Complex (Cp2Ti)2(μ-O):  A Density Functional Theory Combined with Broken-Symmetry Approach Qinghua Ren, Zhida Chen, Jie Ren, Haiyan Wei, Wentao Feng, and Lei Zhang pp 6161–6166 DOI: 10.1021/jp014368+

Prediction of the Dissociation Energy of Hexaphenylethane Using the ONIOM(MO:MO:MO) Method Thom Vreven and Keiji Morokuma pp 6167–6170 DOI: 10.1021/jp014588n

Ab Initio and DFT Study of the Formation Mechanisms of Polycyclic Aromatic Hydrocarbons:  The Phenanthrene Synthesis from Biphenyl and Naphthalene V. V. Kislov, A. M. Mebel, and S. H. Lin pp 6171–6182 DOI: 10.1021/jp020406t Supporting Info

Equilibrium Structure and HCC Bending Potential Energy Function of 3A‘‘ HCCN Jacek Koput pp 6183–6188 DOI: 10.1021/jp0256544

The Transition State for Intramolecular Atom Exchange between Hydride and Dihydrogen Ligands in cis-[Fe(PR3)4H(H2)]+ Complexes. Trishydride or Trihydrogen? Heiko Jacobsen pp 6189–6192 DOI: 10.1021/jp0257404 Supporting Info

A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures Frederico V. Prudente and António J. C. Varandas pp 6193–6200 DOI: 10.1021/jp020797b

ONIOM Study of the Coordination Chemistry of Ag+ with the Nitrogen-Bridged Ligands Ph2P−NH−PPh2 and Ph2P−NCH3−PPh2:  Ligand Chelation versus Bridging Michael L. McKee and William E. Hill pp 6201–6205 DOI: 10.1021/jp020820t

Photoejection of Electrons from Cycloocta[1,2,3,4-def;5,6,7,8-d‘e‘f‘]bisbiphenylene Radical-Anion and Dianion Derivatives:  Identification of a Light-Induced Disproportionation Roy Shenhar, Itamar Willner, Andrzej Rajca, and Mordecai Rabinovitz pp 6206–6212 DOI: 10.1021/jp014330x

Thiacrown Ether Substituted Styryl Dyes:  Synthesis, Complex Formation and Multiphotochromic Properties Olga A. Fedorova, Yuri V. Fedorov, Artem I. Vedernikov, Sergey P. Gromov, Olga V. Yescheulova, and Michael V. AlfimovM. Woerner, Stefan Bossmann, and Andre BraunJack Saltiel pp 6213–6222 DOI: 10.1021/jp014382m

Issue 26

ArF Laser Photodissociation Dynamics of 1,4-Pentadien-3-ol:  Laser-Induced Fluorescence Observation of OH Rovibrational States Pradyot K. Chowdhury pp 6223–6228 DOI: 10.1021/jp0203649

T1e in Four Gd3+ Chelates:  LODEPR Measurements and Models for Electron Spin Relaxation A. Borel, L. Helm, A. E. Merbach, V. A. Atsarkin, V. V. Demidov, B. M. Odintsov, R. L. Belford, and R. B. Clarkson pp 6229–6231 DOI: 10.1021/jp0203752

Vibrational Spectroscopic and Conformational Analysis of Pinosylvin Ferenc BillesIldikó Mohammed-ZieglerHans MikoschAllan Holmgren pp 6232–6241 DOI: 10.1021/jp013218w

Internal Methyl Rotation in the CH Stretching Overtone Spectra of ortho-, meta-, and para-Xylene Zimei Rong and Henrik G. Kjaergaard pp 6242–6253 DOI: 10.1021/jp013838x

Transient Resonance Raman Investigation of 4-Iminocyclohexa-2,5-dienylidene and 4-Oxocyclohexa-2,5-dienylidene Carbenes in Aqueous Solution Wing Sum Chan, King Hung Leung, Shing Yau Ong, and David Lee Phillips pp 6254–6261 DOI: 10.1021/jp014254y Supporting Info

Vibrational Spectra of Vinylarsine and Vinylstibine. An Experimental and Theoretical Study Abdessamad Benidar and Roger Le DoucenJean-Claude GuilleminOtilia Mó and Manuel Yáñez pp 6262–6270 DOI: 10.1021/jp0145558

Formation of Hydrogen-Bonded Structures in Jet-Cooled Complexes of a Chiral Chromophore Studied by IR/UV Double Resonance Spectroscopy:  Diastereoisomeric Complexes of (±)-2-Naphthyl-1-ethanol with (±)-2-Amino-1-propanol K. Le Barbu, F. Lahmani, and A. Zehnacker-Rentien pp 6271–6278 DOI: 10.1021/jp014673v

Spectroscopic Study of the C 1Σ+ State of 6LiH and 7LiD Su-Kai Hsu, Jun-Jen Wang, Pyng Yu, Chia-Ying Wu, and Wei-Tzou Luh pp 6279–6285 DOI: 10.1021/jp0200066

Polar Dyes in Solution:  A Joint Experimental and Theoretical Study of Absorption and Emission Band Shapes Barbara Boldrini, Enrico Cavalli, Anna Painelli, and Francesca Terenziani pp 6286–6294 DOI: 10.1021/jp020031b Supporting Info

Infrared Spectra and Density Functional Theory Calculations of Group 4 Transition Metal Sulfides Binyong Liang and Lester Andrews pp 6295–6301 DOI: 10.1021/jp0202183

Infrared Spectra of the Novel Sn2H2 Species and the Reactive SnH1,2,3 and PbH1,2,3 Intermediates in Solid Neon, Deuterium, and Argon Xuefeng Wang, Lester Andrews, George V. Chertihin, and P. F. Souter pp 6302–6308 DOI: 10.1021/jp025763i

General Trends for Bulk Diffusion in Ice and Surface Diffusion on Ice Frank E. Livingston, Jamison A. Smith, and Steven M. George pp 6309–6318 DOI: 10.1021/jp014438c

Influence of the Molecular Environment on the Three-Center versus Four-Center Elimination of HBr from Vinyl Bromide: A Theoretical Approach Sándor Kunsági-Máté, Eszter Végh, Géza Nagy, and László Kollár pp 6319–6324 DOI: 10.1021/jp014512r

Picosecond and Nanosecond Fluorescence Decays of 4-(Dimethylamino)phenylacetylene in Comparison with Those of 4-(Dimethylamino)benzonitrile. No Evidence for Intramolecular Charge Transfer and a Nonfluorescing Intramolecular Charge-Transfer State Klaas A. Zachariasse, Toshitada Yoshihara, and Sergey I. Druzhinin pp 6325–6333 DOI: 10.1021/jp025814b

Study on Shape Characterization of Crystalline Particles:  Analysis of the Standard Deviation of the Angular Projection Function J. A. Poce-Fatou, J. Martín, and R. Alcántara pp 6334–6338 DOI: 10.1021/jp0130618

Quantum Mechanical and Kinetic Studies of the Reaction of Methyl Radicals with Chlorine Molecules Evangelos Drougas, Demetrios K. Papayannis, and Agnie M. Kosmas pp 6339–6345 DOI: 10.1021/jp013094n

Reaction of C3H2+ with Atomic Chlorine:  A Theoretical Study José R. Redondo, Pilar Redondo, and Antonio Largo pp 6346–6351 DOI: 10.1021/jp013248z Supporting Info

15N Chemical Shift Tensors of β-HMX Jacalyn S. Clawson, Mark Strohmeier, Dirk Stueber, Anita M. Orendt, Dewey H. Barich, Blaine Asay, Michael A. Hiskey, Ronald J. Pugmire, and David M. Grant pp 6352–6357 DOI: 10.1021/jp013679h

Vibrational and Quantum Chemical Studies of 1,2-Difluoroethylenes:  Spectra of 1,2-13C2H2F2 Species, Scaled Force Fields, and Dipole Derivatives Norman C. Craig, Kathleen L. Petersen, and Donald C. McKean pp 6358–6369 DOI: 10.1021/jp020119p Supporting Info

BAC-MP4 Predictions of Thermochemistry for Gas-Phase Compounds in the Si−H−O−Cl System Mark D. AllendorfCarl F. Melius pp 6370–6380 DOI: 10.1021/jp020206h Supporting Info

Vibrational Raman Spectra of C70 and C706- Studied by Density Functional Theory Guangyu Sun and Miklos Kertesz pp 6381–6386 DOI: 10.1021/jp020222e

Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole Silke Pelzer, Karin Wichmann, Ralf Wesendrup, and Peter Schwerdtfeger pp 6387–6394 DOI: 10.1021/jp0203494

Investigation of the Atmospheric Oxidation Pathways of Bromoform:  Initiation via OH/Cl Reactions W. Sean McGivern, Joseph S. Francisco, and Simon W. North pp 6395–6400 DOI: 10.1021/jp0255886

Intensities of Vibronic Transitions for the Main Bands Observed in the Electronic Spectrum of Atmospherically Relevant Nitric Oxide A. M. Velasco, E. Bustos, I. Martín, and C. Lavín pp 6401–6405 DOI: 10.1021/jp020444c

Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H2O2 with HF, HCl, and HBr James R. Goebel, Kathryn A. Antle, and Bruce S. AultJanet E. Del Bene pp 6406–6414 DOI: 10.1021/jp020520b

Theoretical Study of Chloroalkenylperoxy Radicals Wenfang Lei, Renyi Zhang, Luisa T. Molina, and Mario J. Molina pp 6415–6420 DOI: 10.1021/jp025799a Supporting Info

α-Cyclodextrin-I3- Host−Guest Complex in Aqueous Solution:  Theoretical and Experimental Studies Jason W. Minns and Arshad Khan pp 6421–6425 DOI: 10.1021/jp020628r

On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model Roberto Cammi, Chiara Cappelli, Stefano Corni, and Jacopo Tomasi: p 6426 DOI: 10.1021/jp021146i

Issue 27

Closing the Loop on Bond Selective Chemistry Using Tailored Strong Field Laser Pulses R. J. LevisH. A. Rabitz pp 6427–6444 DOI: 10.1021/jp0134906

Photophysical Characterization of Free-Base N-Confused Tetraphenylporphyrins Jeffery P. Belair, Christopher J. Ziegler, Cheruvallil S. Rajesh, and David A. Modarelli pp 6445–6451 DOI: 10.1021/jp025569w Supporting Info

Infrared Spectroscopy of Aqueous Carboxylic Acids:  Malic Acid Jean-Joseph Max and Camille Chapados pp 6452–6461 DOI: 10.1021/jp014377i

Mass-Analyzed Threshold Ionization Spectroscopy of o-, m-, and p-Methylaniline Cations:  Vicinal Substitution Effects on Electronic Transition, Ionization, and Molecular Vibration J. L. Lin, K. C. Lin, and W. B. Tzeng pp 6462–6468 DOI: 10.1021/jp0204713

Reactive Uptake of Ozone by Aerosol-Associated Unsaturated Fatty Acids:  Kinetics, Mechanism, and Products Tamar Moise and Yinon Rudich pp 6469–6476 DOI: 10.1021/jp025597e

Carbon-13 Chemical-Shift Tensors in Polycyclic Aromatic Compounds:  Fluoranthene and Decacyclene Dewey H. Barich, Jian Zhi Hu, Ronald J. Pugmire, and David M. Grant pp 6477–6482 DOI: 10.1021/jp0146162

Matrix Isolation Infrared Spectroscopic and Density Functional Theoretical Calculations of the GeO2- and GeO4- Anions Mingfei Zhou, Limin Shao, and Lei Miao pp 6483–6486 DOI: 10.1021/jp020030j

Interaction of M3+ Lanthanide Cations with Diamide Ligands and Their Thia Analogues:  A Quantum Mechanics Study of Monodentate vs Bidentate Binding, Counterion Effects, and Ligand Protonation Christian Boehme, Bernard Coupez, and Georges Wipff pp 6487–6498 DOI: 10.1021/jp0136617 Supporting Info

Necessary Conditions for a Rigorous Minimal Diabatic Potential Matrix Michael Baer, Alexander M. Mebel, and Gert D. Billing pp 6499–6507 DOI: 10.1021/jp020105j

Vertical Excitation Energies and Ionization Potentials of H2S. A Size-Consistent Self-Consistent Singles and Doubles Configuration Interaction (SC)2-MR-SDCI Calculation José Pitarch-Ruiz and José Sánchez-MarínInmaculada Martín and Ana María Velasco pp 6508–6514 DOI: 10.1021/jp020522w

How Good Is Koopmans' Approximation? G2(MP2) Study of the Vertical and Adiabatic Ionization Potentials of Some Small Molecules Zvonimir B. Maksić and Robert Vianello pp 6515–6520 DOI: 10.1021/jp0259059

Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 2. A Theoretical Study of the Elusive Zwitterion Intermediates RO+(H)PO32- Marc Bianciotto, Jean-Claude Barthelat, and Alain Vigroux pp 6521–6526 DOI: 10.1021/jp021036b

Issue 28

Dielectric Relaxation of Concentrated Alkaline Aluminate Solutions Richard Buchner, Pál Sipos, Glenn Hefter, and Peter M. May pp 6527–6532 DOI: 10.1021/jp0143589

Optical Properties of Dye Molecules Adsorbed on Single Gold and Silver Nanoparticles Stefan Franzen, Jacob C. W. Folmer, Wilhelm R. Glomm, and Ryan O'Neal pp 6533–6540 DOI: 10.1021/jp025536g Supporting Info

Two-Dimensional Penning Ionization Electron Spectroscopy of Adamantanes and Cyclohexanes:  Electronic Structure of Adamantane, 1-Chloroadamantane, Cyclohexane, and Chlorocyclohexane and Interaction Potential with He*(23S) Shan Xi Tian, Naoki Kishimoto, and Koichi Ohno pp 6541–6553 DOI: 10.1021/jp014302e

Vibrational Spectra and Density Functional Calculations of Bridged [14]Annulenes with an Anthracene Perimeter Laura Moroni, Cristina Gellini, and Pier Remigio SalviChung-Jing Liu and Emanuel Vogel pp 6554–6562 DOI: 10.1021/jp020221m

Kinetics of the Reaction NH2(2B1, v2 = 0 and 1) + NO Katsuyoshi Yamasaki, Akihiro Watanabe, Aki Tanaka, Manabu Sato, and Ikuo Tokue pp 6563–6569 DOI: 10.1021/jp013306g

Further Insight into the Origin of Potential Oscillations during the Iodate Reduction in Alkaline Solution with Mass Transfer Z. L. Li, B. Ren, X. M. Xiao, Y. Zeng, X. Chu, and Z. Q. Tian pp 6570–6573 DOI: 10.1021/jp014143z

Different Channels of Hydroxyl Radical Reaction with Aryl Sulfides:  Effect of the Substituents Hari Mohan and Jai P. Mittal pp 6574–6580 DOI: 10.1021/jp014265r

Structure and Charge Density of a C60-Fullerene Derivative Based on a High Resolution Synchrotron Diffraction Experiment at 100 K Armin Wagner, Ralf Flaig, Dieter Zobel, Birger Dittrich, Petra Bombicz, Marianna Strümpel, and Peter LugerTibor KoritsanszkyHans-Georg Krane pp 6581–6590 DOI: 10.1021/jp0145199

The Structure of Yb3+ Aquo Ion and Chloro Complexes in Aqueous Solutions at Up to 500 °C and 270 MPa Robert A. Mayanovic and Sumedha JayanettiAlan J. AndersonWilliam A. BassettI-Ming Chou pp 6591–6599 DOI: 10.1021/jp020140q

Quantum Mechanical Studies on Molecular Structure of Hindered Nitro Aromatics C. Ignacio Sainz-Díaz pp 6600–6609 DOI: 10.1021/jp025560u

Theoretical Calculation of Gas-Phase Sodium Binding Energies of Common MALDI Matrices Juan Zhang, Tae-Kyu Ha, Richard Knochenmuss, and Renato Zenobi pp 6610–6617 DOI: 10.1021/jp0203548 Supporting Info

Structures and Enthalpies of Formation in the Gas Phase of the Most Toxic Polychlorinated Dibenzo-p-dioxins. A DFT Study Luis A. León, Rafael Notario, Jairo Quijano, and Claudia Sánchez pp 6618–6627 DOI: 10.1021/jp025602e Supporting Info

Vibrational Spectroscopy of Hydrogen Bonding:  Origin of the Different Behavior of the C−H···O Hydrogen Bond Weili Qian and Samuel Krimm pp 6628–6636 DOI: 10.1021/jp020438g

Complete Structure of trans-3,4-Difluorocyclobutene from Microwave Spectroscopy Norman C. Craig, Lewis V. McCarty, Peter T. Lingenfelter, A. Sonan Osmani, and Osman RathoreMichael J. TubergenRobert L. Kuczkowski pp 6637–6642 DOI: 10.1021/jp020504e

Isomerization of OH-Isoprene Adducts and Hydroxyalkoxy Isoprene Radicals Theodore S. Dibble pp 6643–6650 DOI: 10.1021/jp025682m Supporting Info

Radical Stabilization Energies of Substituted XNH• Radicals Ke-Sheng Song, Yu-Hui Cheng, Yao Fu, Lei Liu, Xiao-Song Li, and Qing-Xiang Guo pp 6651–6658 DOI: 10.1021/jp020610g

B2F4 Molecule:  A Challenge for Theoretical Calculations Zhen-Hua Li and Kang-Nian Fan pp 6659–6664 DOI: 10.1021/jp0258715

Semiempirical Characterization of Homonuclear Diatomic Ions:  5. The General Classification of Herschbach Ionic Morse Potential Energy Curves Edward S. Chen and Edward C. M. Chen pp 6665–6669 DOI: 10.1021/jp025907t

Steady-State and Time-Resolved Fluorescence Behavior of C153 and PRODAN in Room-Temperature Ionic Liquids Rana Karmakar and Anunay Samanta pp 6670–6675 DOI: 10.1021/jp0143591

Characterization of the α−β Phase Transition in Friedels Salt (Ca2Al(OH)6Cl·2H2O) by Variable-Temperature 27Al MAS NMR Spectroscopy Morten Daugaard Andersen, Hans J. Jakobsen, and Jørgen Skibsted pp 6676–6682 DOI: 10.1021/jp014573p

Determination of Selective Molecular Interactions Using Two-Dimensional Correlation FT-IR Spectroscopy Zhi-Wu Yu, Lin Chen, Su-Qin Sun, and Isao Noda pp 6683–6687 DOI: 10.1021/jp025599z

Efficient Electron Injection from Twisted Intramolecular Charge Transfer (TICT) State of 7-Diethyl amino coumarin 3-carboxylic Acid (D-1421) Dye to TiO2 Nanoparticle G. Ramakrishna and Hirendra N. Ghosh: p 6688 DOI: 10.1021/jp021298d

Issue 29

Rapid Calculation of the Structures of Solutions with ab Initio Interaction Potentials Robert H. Wood, Wenbin Liu, and Douglas J. Doren pp 6689–6693 DOI: 10.1021/jp020361w

Intramolecular Vibrational Relaxation Seen as Expansion in Phase Space. 4. Generic Relaxation Laws for a Spectroscopic Clump Profile V. B. Pavlov-Verevkin and J. C. Lorquet pp 6694–6701 DOI: 10.1021/jp0202237

Role of Structural Changes in the Triplet−Triplet Energy Transfer Process to Oxime Derivatives Jacques Lalevée, Xavier Allonas, Frédéric Louërat, and Jean Pierre Fouassier pp 6702–6709 DOI: 10.1021/jp025857s

Absorption Spectroscopic Study of the Complexation of C70 with Aniline and Substituted Anilines Sumanta Bhattacharya, Sandip K. Nayak, Subrata Chattopadhyay, Manas Banerjee, and Asok K. Mukherjee pp 6710–6713 DOI: 10.1021/jp0204051

Probing Microstructure of Acetonitrile−Water Mixtures by Using Two-Dimensional Infrared Correlation Spectroscopy Eric M. Tee, Aminiel Awichi, and Wei Zhao pp 6714–6719 DOI: 10.1021/jp020721f

Neon Matrix Infrared Spectra and DFT Calculations of Tungsten Hydrides WHx (x = 1−4, 6) Xuefeng Wang and Lester Andrews pp 6720–6729 DOI: 10.1021/jp025920d

High-Resolution Spectroscopic Study of Matrix-Isolated Reactive Intermediates:  Vibrational Assignments for 3-Fluoro-o-Benzyne and Perfluoro-o-Benzyne J. George Radziszewski, Jacek Waluk, Piotr Kaszynski, and Jens Spanget-Larsen pp 6730–6737 DOI: 10.1021/jp0209998

On the Evidence Obtained by Exciting 7-Azaindole at 320 nm in 10-2 M Solutions J. Catalán pp 6738–6742 DOI: 10.1021/jp012266d

OH-Radical Induced Oxidation of Phenoxyacetic Acid and 2,4-Dichlorophenoxyacetic Acid. Primary Radical Steps and Products Robert Zona, Sonja Solar, Knud Sehested, Jerzy Holcman, and Stephen P. Mezyk pp 6743–6749 DOI: 10.1021/jp020125l

Photoreactions on LaTiO2N under Visible Light Irradiation Asako Kasahara, Kota Nukumizu, Go Hitoki, Tsuyoshi Takata, Junko N. Kondo, Michikazu Hara, Hisayoshi Kobayashi, and Kazunari Domen pp 6750–6753 DOI: 10.1021/jp025961+

An Experimental and Computational Study of the Gas-Phase Structures of Five-Carbon Monosaccharides Leonard P. Guler, Ying-Qing Yu, and Hilkka I. Kenttämaa pp 6754–6764 DOI: 10.1021/jp025577c

Insertion of the Al Atom into the NH3 Molecule:  Semiempirical SCF MO and Matrix Isolation ESR Study Paul H. Kasai and Hans-Jörg Himmel pp 6765–6774 DOI: 10.1021/jp0206424

Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies Oleg Lukin and Jerzy Leszczynski pp 6775–6782 DOI: 10.1021/jp0145154 Supporting Info

Hydration Structure and Water Exchange Reaction of Nickel(II) Ion:  Classical and QM/MM Simulations Yasuhiro Inada, Ahmed M. Mohammed, Hannes H. Loeffler, and Bernd M. Rode pp 6783–6791 DOI: 10.1021/jp0155314 Supporting Info

Ab Initio Studies on the Thermal Dissociation Channels of cis- and trans-Azomethane Nicole W. C. Hon, Zhi-Da Chen, and Zhi-Feng Liu pp 6792–6801 DOI: 10.1021/jp013406m Supporting Info

Reaction Mechanism of Chlorosiloxane Ring Formation from SiCl4 and O2 Anil Kumar, Thorsten Homann, and Karl Jug pp 6802–6809 DOI: 10.1021/jp014235o

Transferable Scaling Factors for Vibrational Force Fields of Halogenated Molecules Based on Energy-Consistent Pseudopotentials Detlev Figgen, Bernhard Metz, Hermann Stoll, and Guntram Rauhut pp 6810–6816 DOI: 10.1021/jp014557s

Insights into the Nature of SiH4−BH3 Complex:  Theoretical Investigation of New Mechanistic Pathways Involving SiH3• and BH4• Radicals Shaowen Hu, Jongseob Kim, P. Tarakeshwar, and Kwang S. Kim pp 6817–6822 DOI: 10.1021/jp025580w

Reduced Radical Characteristics of 7-Aminocoumarin Dyes Studied by Pulse Radiolysis Technique Sanjukta Nad and Haridas Pal pp 6823–6831 DOI: 10.1021/jp0203200

Theoretical Study of the CH···X- Interaction of Fluoromethanes and Chloromethanes with Fluoride, Chloride, and Hydroxide Anions Eugene S. Kryachko and Thérèse Zeegers-Huyskens pp 6832–6838 DOI: 10.1021/jp020426v

Ab Initio Study of Structure and Spectra of MnH2, MnH2-, and MnH3 Nikolai B. Balabanov and James E. Boggs pp 6839–6843 DOI: 10.1021/jp0204399

Comparison of Multireference Møller−Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules Maja Parac and Stefan Grimme pp 6844–6850 DOI: 10.1021/jp020550e

Theoretical Study of the Interaction of NO2 Molecule with a Metal−Zeolite Model (Metal = Cu, Ag, Au) Anibal Sierraalta and Rafael AñezMarcos-Rosas Brussin pp 6851–6856 DOI: 10.1021/jp0206673

Potential Energy Surface and Vibrational Predissociation Dynamics of I2(B)−Ne A. García-Vela pp 6857–6863 DOI: 10.1021/jp020690o

Structures and Reactions of P2N2:  A Hybrid of Elemental N2 and P4? Ohyun Kwon, Philip M. Almond, and Michael L. McKee pp 6864–6870 DOI: 10.1021/jp020716b Supporting Info

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions Luis R. Domingo, M. José Aurell, Patricia Pérez, and Renato Contreras pp 6871–6875 DOI: 10.1021/jp020715j

Structures, Energies, and NMR Shieldings of Some Small Water Clusters on the Counterpoise Corrected Potential Energy Surface D. B. Chesnut pp 6876–6879 DOI: 10.1021/jp020776h

Dissociation Barriers for Odd-Numbered Acyclic Nitrogen Molecules N9 and N11 Marlyn D. Thompson, Telia M. Bledson, and Douglas L. Strout pp 6880–6882 DOI: 10.1021/jp0208182

Counterpoise Corrected Ion/Molecule Complexes Using Two or Three Fragments Pedro Salvador and Miquel DuranJ. J. Dannenberg pp 6883–6889 DOI: 10.1021/jp0258457

Local Spin III:  Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne Aurora E. Clark and Ernest R. Davidson pp 6890–6896 DOI: 10.1021/jp020992q

Charge Density Studies of Weak Interactions in Dipicrylamine Krzysztof WoźniakPaul R. MallinsonChick C. WilsonEric HovestreydtEugeniusz Grech pp 6897–6903 DOI: 10.1021/jp014733x Supporting Info

“Phantom Activation Volumes” Are Indeed Real Activation Volumes Christian F. Weber and Rudi van Eldik pp 6904–6908 DOI: 10.1021/jp0136009 Supporting Info

Reply to “‘Phantom Activation Volumes' Are Indeed Real Activation Volumes” Raymond A. Firestone and Kevin A. Swiss pp 6909–6910 DOI: 10.1021/jp014070j

Issue 30

Nuclear Field Shift Effect in the Isotope Exchange Reaction of Chromium(III) Using a Crown Ether Toshiyuki Fujii, Daisuke Suzuki, Katsubumi Gunji, Kazuo Watanabe, Hirotake Moriyama, and Kazushige Nishizawa pp 6911–6914 DOI: 10.1021/jp020740p

A Direct ab-Initio Trajectory Study on the Ionization Dynamics of the Water Dimer Hiroto Tachikawa pp 6915–6921 DOI: 10.1021/jp020871q

Solvation Dynamics in Dipolar−Quadrupolar Mixtures:  A Computer Simulation Study of Dipole Creation in Mixtures of Acetonitrile and Benzene Branka M. Ladanyi and Baw-Ching Perng pp 6922–6934 DOI: 10.1021/jp013580a

Preresonance Raman Spectrum of the C13H9 Fluorene-like Radical Jan Szczepanski, John Banisaukas, and Martin ValaSo Hirata and William R. Wiley pp 6935–6940 DOI: 10.1021/jp020827a

Ionization and Dissociation Energies of Group 13 Metal Complexes with Group 15 Hydrides Shenggang Li, Gretchen K. Rothschopf, Bradford R. Sohnlein, and Dong-Sheng Yang pp 6941–6944 DOI: 10.1021/jp0206471

Infrared Spectra and Density Functional Theory Calculations of Group 6 Transition Metal Sulfides in Solid Argon Binyong Liang and Lester Andrews pp 6945–6951 DOI: 10.1021/jp025915+

Computational Study of the Mechanism and Product Yields in the Reaction Systems C2H3 + CH3 C3H6 H + C3H5 and C2H3 + CH3 → CH4 + C2H2 Stanislav I. Stoliarov, Vadim D. Knyazev, and Irene R. Slagle pp 6952–6966 DOI: 10.1021/jp014059j Supporting Info

Monotonic Increase of Nitrite Yields in the Photolysis of Nitrate in Ice and Water between 238 and 294 K Yael Dubowski, A. J. Colussi, Christopher Boxe, and M. R. Hoffmann pp 6967–6971 DOI: 10.1021/jp0142942

A Theoretical Study of the Interaction of HCl with Crystalline NAT Yves A. Mantz, Franz M. Geiger, Luisa T. Molina, and Mario J. MolinaBernhardt L. Trout pp 6972–6981 DOI: 10.1021/jp0144754

Influence of Diffusion on the Kinetics of Donor−Acceptor Electron Transfer Monitored by the Quenching of Donor Fluorescence V. S. Gladkikh, A. I. Burshtein, H. L. Tavernier, and M. D. Fayer pp 6982–6990 DOI: 10.1021/jp0207228

Quantitative Correlation of Raman Spectral Indicators in Determining Conformational Order in Alkyl Chains Christopher J. Orendorff, Michael W. Ducey, Jr., and Jeanne E. Pemberton pp 6991–6998 DOI: 10.1021/jp014311n Supporting Info

Exploration of the Four-Dimensional-Conformational Potential Energy Hypersurface of N-Acetyl-l-aspartic Acid N‘-Methylamide with Its Internally Hydrogen Bonded Side-Chain Orientation Joseph C. P. Koo, Gregory A. Chass, Andras Perczel, Ödon Farkas, Ladislaus L. Torday, Andras Varro, Julius Gy. Papp, and Imre G. Csizmadia pp 6999–7009 DOI: 10.1021/jp014514b

Hydrogen Bonding Abilities of Thioamide Ho-Jin Lee, Young-Sang Choi, Kang-Bong Lee, Jeunghee Park, and Chang-Ju Yoon pp 7010–7017 DOI: 10.1021/jp025516e Supporting Info

A Simple Method for Estimating Activation Energies of Proton-Transfer Reactions Davide Alfano, Raffaele Borrelli, and Andrea Peluso pp 7018–7025 DOI: 10.1021/jp020167+

Qualitative Characterization of the P−C Bonds in Ylides of Phosphorus Petar M. Mitrasinovic pp 7026–7033 DOI: 10.1021/jp025554y

Model Chemistry Methods for Molecular Dications:  The Magnesium Dication Affinity Scale Simon Petrie pp 7034–7041 DOI: 10.1021/jp025661s

Structure and Stability of B5, B5+, and B5- Clusters Qian Shu Li and Hong Wei Jin pp 7042–7047 DOI: 10.1021/jp025746t

Current Densities of Localized and Delocalized Electrons in Molecules E. Steiner, P. W. Fowler, and R. W. A. Havenith pp 7048–7056 DOI: 10.1021/jp020819u

Theoretical Study of the Reaction XY4 = XY3+Y, Where X = C, Si, Ge, Sn, Pb and Y = CH3, C2H5 Wuichung Lie, Dmitri G. Fedorov, and Kimihiko Hirao pp 7057–7061 DOI: 10.1021/jp026000y

Free-Ion Yield and Electron Mobility in Liquid Hydrocarbons:  A Consistent Correlation Asokendu Mozumder pp 7062–7067 DOI: 10.1021/jp021268a

Photophysical and Photochemical Behavior of the Three Conformational Isomers of trans-1,2-di(2-Naphthyl)ethene in Nonpolar Solvent G. Bartocci and A. Spalletti pp 7068–7074 DOI: 10.1021/jp0202892

Comment on A Linear Chemical Cycle and Oscillations Peter Ruoff p 7075 DOI: 10.1021/jp013380z

Comment on:  “Reactions of Phenyl Cations with Methanol and Methyl Fluoride” Maurizio Speranza pp 7076–7077 DOI: 10.1021/jp011909m

Reply to Comment on “Reactions of Phenyl Cations with Methanol and Methyl Fluoride” Igor S. IgnatyevTom Sundius pp 7078–7079 DOI: 10.1021/jp012506p

Comment on “Belousov−Zhabotinsky Oscillations in Bromate−Oxalic Acid−MnSO4−H2SO4−Acetone System in Nonionic Surfactant Medium. A Calorimetric Study” L'ubica Adamíková, Zuzana Farbulová, and Peter Ševík p 7080 DOI: 10.1021/jp014408+

Reply to the Comments by L'. Adamiková, Z. Farbulová and P. Ševik on “Belousov−Zhabotinsky Oscillations in Bromate−Oxalic Acid−MnSO4−H2SO4−Acetone System in Nonionic Surfactant Medium. A Calorimetric Study”. Sudeshna Biswas, Kallol Mukherjee, Dulal Chandra Mukherjee, and Satya Priya Moulik p 7081 DOI: 10.1021/jp0209345

Corrected Rate Constants for Collision-Induced Electronic Transitions from the N2 a1Πg (υ = 0 and 1) Levels. Murthy S. Gudipati and Daniel H. Katayama p 7082 DOI: 10.1021/jp021090s

Issue 31

Detection of the Muoniated Methyl Radical Iain McKenzie, Brenda Addison-Jones, Jean-Claude Brodovitch, Khashayar Ghandi, Sonja Kecman, and Paul W. Percival pp 7083–7085 DOI: 10.1021/jp025923q

Infrared Spectroscopic Characterization of the Symmetrical Hydration Motif in the ·H2O Complex Erica A. Woronowicz, William H. Robertson, Gary H. Weddle, and Mark A. JohnsonEvgeniy M. Myshakin and Kenneth D. Jordan pp 7086–7089 DOI: 10.1021/jp0211178

Photodissociation of CH2ICH2I, CF2ICF2I, and CF2BrCF2I in Solution Marcus Rasmusson, Alexander N. Tarnovsky, Torbjörn Pascher, Villy Sundström, and Eva Åkesson pp 7090–7098 DOI: 10.1021/jp020720n

Resonant Energy Transfer in the Mixed Crystal Series [Rh(bpy)3][NaAlxCr1-x(ox)3]ClO4 (bpy = 2,2‘-bipyridine, ox = Oxalate, x = 0.05−1) Marianne E. von Arx, Vaughan S. Langford, Ueli Oetliker, and Andreas Hauser pp 7099–7105 DOI: 10.1021/jp0201736

Resonant and Phonon-Assisted Excitation Energy Transfer within the R1 Lines of [Cr(Ox)3]3- in a System with Two Crystallographically Non-equivalent Lattice Sites Marianne E. von Arx and Andreas Hauser pp 7106–7112 DOI: 10.1021/jp020174y

Photoreduction of 3-Phenylquinoxalin-2-ones by Amines:  Transient-Absorption and Semiempirical Quantum-Chemical Studies Julio R. De la Fuente, Alvaro Cañete, Claudio Saitz, and Carolina Jullian pp 7113–7120 DOI: 10.1021/jp014317c

Spin and Molecular Dynamics in Acyl-Containing Biradicals:  Time-Resolved Electron Paramagnetic Resonance and Laser Flash Photolysis Study Yuri P. Tsentalovich, Malcolm D. E. Forbes, Olga B. Morozova, Igor A. Plotnikov, Vanessa P. McCaffrey, and Alexandra V. Yurkovskaya pp 7121–7129 DOI: 10.1021/jp020098z

Study of Translational and Rotational Mobility and Orientational Preference of Ethane in One-Dimensional Channels Shreyas Y. Bhide and S. Yashonath pp 7130–7137 DOI: 10.1021/jp020101e

Photoionization and Ion-Radical Decay of Anthracene in a Water Swollen Nafion Network. Effect of Different Counterions on the SO3-−Water Clusters J. Kiwi, M. R. Dhananjeyan, and V. Nadtochenko pp 7138–7146 DOI: 10.1021/jp014247+

MD Calculated Structural Properties of Clusters in Liquid Acetonitrile/Water Mixtures with Various Contents of Acetonitrile Christian Oldiges, Kai Wittler, Thorsten Tönsing, and Alexander Alijah pp 7147–7154 DOI: 10.1021/jp025506d

Thermochemical and Kinetic Analysis of the Acetyl Radical (CH3C•O) + O2 Reaction System Jongwoo Lee, Chiung-Ju Chen, and Joseph W. Bozzelli pp 7155–7170 DOI: 10.1021/jp014443g Supporting Info

Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3) Xin Xu, Francesco Faglioni, and William A. Goddard, III pp 7171–7176 DOI: 10.1021/jp014572x Supporting Info

Computed Electron Affinity of Carbon Clusters Cn up to n = 20 and Fragmentation Energy of Anions F. Lépine, A. R. Allouche, B. Baguenard, Ch. Bordas, and M. Aubert-Frécon pp 7177–7183 DOI: 10.1021/jp014701+

Estimation of C−C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods Xiao-Qian Yao, Xin-Juan Hou, Gui-Sheng Wu, Yuan-Yuan Xu, Hong-Wei Xiang, Haijun Jiao, and Yong-Wang Li pp 7184–7189 DOI: 10.1021/jp020607x

Gas-Phase Oxidation Reactions of Neptunium and Plutonium Ions Investigated via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Marta Santos, Joaquim Marçalo, António Pires de Matos, John K. Gibson, and Richard G. Haire pp 7190–7194 DOI: 10.1021/jp025733f

An ab Initio Study of M+(CH3OH)n Clusters (M = K, Rb, Cs). Competition between Interior and Surface Structures Enrique M. Cabaleiro-Lago and Jesús Rodríguez-Otero pp 7195–7203 DOI: 10.1021/jp020713z

Beyond the Harmonic Approximation:  Impact of Anharmonic Molecular Vibrations on the Thermochemistry of Silicon Hydrides Gernot Katzer and Alexander F. Sax pp 7204–7215 DOI: 10.1021/jp0257810

An Ab Initio Study on the First- and Third-Order Polarizabilities of the Octupolar Heteroaromatic-Substituted Triazines Weihua Zhu and Guo-shi Wu pp 7216–7221 DOI: 10.1021/jp020849x

An ab Initio MO Study of the Photochromic Reaction of Dithienylethenes Dominique Guillaumont, Takao Kobayashi, Katsuya Kanda, Hiroshi Miyasaka, Kingo Uchida, Seiya Kobatake, Katsunori Shibata, Shinichiro Nakamura, and Masahiro Irie pp 7222–7227 DOI: 10.1021/jp021060p

Effects of Polymorphism on Functional Group Dynamics:  Solid State 2H NMR Studies of the Dynamic Properties of the α and β Phases of l-Glutamic Acid Simon J. Kitchin, Shinbyoung Ahn, and Kenneth D. M. Harris pp 7228–7234 DOI: 10.1021/jp020064r

Matrix Photochemistry of CH3C(O)SX Molecules with X = H, CH3, and C(O)CH3:  Formation of Ketene in Another Decomposition Channel of Sulfenyl Carbonyl Compounds Rosana M. Romano, Carlos O. Della Védova, and Anthony J. Downs pp 7235–7244 DOI: 10.1021/jp0205261

Issue 32

Reactions of the Dihydroxylamine (HNO2-•) and Hydronitrite (NO22-•) Radical Ions Sergei V. Lymar, Harold A. Schwarz, and Gidon Czapski pp 7245–7250 DOI: 10.1021/jp026107l Supporting Info

Ionic Transport, Reaction Kinetics, and Gel Formation. A Low-Field Overhauser Magnetic Resonance Imaging Study Wilson Barros, Jr. and M. Engelsberg pp 7251–7255 DOI: 10.1021/jp025718a

The Dynamics of Preferential Solvation Noam Agmon pp 7256–7260 DOI: 10.1021/jp0207026

Interaction between Aromatic Amine Cations and Quadrupolar Ligands:  Infrared Spectra of Aniline+−(N2)n (n = 1−5) Complexes Nicola Solcà and Otto Dopfer pp 7261–7270 DOI: 10.1021/jp020900x

Temporary Anions and Empty Level Structure in Cyclobutanediones:  Through-Space and Through-Bond Interactions Alberto Modelli and Hans-Dieter Martin pp 7271–7275 DOI: 10.1021/jp021177d

Detailed Kinetics and Thermochemistry of C2H5 + O2:  Reaction Kinetics of the Chemically-Activated and Stabilized CH3CH2OO• Adduct Chad Y. Sheng and Joseph W. BozzelliAnthony M. DeanAlbert Y. Chang pp 7276–7293 DOI: 10.1021/jp014540+ Supporting Info

Theoretical Study of the CH3NO2 Unimolecular Decomposition Potential Energy Surface Wen-Fang Hu, Tian-Jing He, Dong-Ming Chen, and Fan-Chen Liu pp 7294–7303 DOI: 10.1021/jp020070n Supporting Info

Kinetics of Methane Hydrate Formation from Polycrystalline Deuterated Ice Xiaoping Wang, Arthur J. Schultz, and Yuval Halpern pp 7304–7309 DOI: 10.1021/jp025550t

Reactions of Gaseous Mercury with Atomic and Molecular Halogens:  Kinetics, Product Studies, and Atmospheric Implications Parisa A. Ariya, Alexei Khalizov, and Alexios Gidas pp 7310–7320 DOI: 10.1021/jp020719o

Conformation of the Dipeptide Cyclo(L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study Petr Bouř, Vladimír Sychrovský, Petr Maloň, Jana Hanzlíková, Vladimír Baumruk, Jan Pospíšek, and Miloš Buděšínský pp 7321–7327 DOI: 10.1021/jp0126917

Metal Cation Binding to Phenol:  DFT Comparison of the Competing Sites Robert C. Dunbar pp 7328–7337 DOI: 10.1021/jp013588k

Mechanism of Acetylene−Vinylidene Rearrangement with Na, Al, and Y Atoms Eric D. Glendening and Matthew L. Strange pp 7338–7347 DOI: 10.1021/jp020060m

Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides for the First Row Transition Metals David J. D. Wilson, Colin J. Marsden, and Ellak I. von Nagy-Felsobuki pp 7348–7354 DOI: 10.1021/jp0203503

Theoretical Study of the Lowest 1BU States of trans-Stilbene Laura Gagliardi, Giorgio Orlandi, Vicent Molina, Per-Åke Malmqvist, and Björn Roos pp 7355–7361 DOI: 10.1021/jp0256138

Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex Jacek Kłos and Grzegorz ChałasińskiM. M. Szczśniak pp 7362–7368 DOI: 10.1021/jp020529d

Proton Spin−Spin Coupling and Electron Delocalization Chérif F. Matta, Jesús Hernández-Trujillo, and Richard F. W. Bader pp 7369–7375 DOI: 10.1021/jp020514f

Nuclear Spin Relaxation in Paramagnetic Systems:  Electron Spin Relaxation Effects under Near-Redfield Limit Conditions and Beyond Jozef Kowalewski, Claudio Luchinat, Tomas Nilsson, and Giacomo Parigi pp 7376–7382 DOI: 10.1021/jp020608p

Gas-Phase Basicity of 2,7-Dimethyl-[1,2,4]-Triazepine Thio Derivatives M. Lamsabhi, M. Esseffar, W. Bouab, T. El Messaoudi, M. El Messaoudi, J. L.-M. Abboud, M. Alcamí, and M. Yáñez pp 7383–7389 DOI: 10.1021/jp0207782

An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3- Edet F. Archibong and Alain St-Amant pp 7390–7398 DOI: 10.1021/jp020779u

Ground- and Excited-State Electronic Structures of the Solar Cell Sensitizer Bis(4,4‘-dicarboxylato-2,2‘-bipyridine)bis(isothiocyanato)ruthenium(II) Jeremy E. Monat, Jorge H. Rodriguez, and James K. McCusker pp 7399–7406 DOI: 10.1021/jp020927g Supporting Info

Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox Agents Mu-Hyun Baik and Richard A. Friesner pp 7407–7412 DOI: 10.1021/jp025853n Supporting Info

Computation of pKa from Dielectric Continuum Theory Daniel M. Chipman pp 7413–7422 DOI: 10.1021/jp020847c

Computational Study of Hydrogen-Bonded Complexes between the Most Stable Tautomers of Glycine and Uracil Iwona Dbkowska, Janusz Rak, and Maciej Gutowski pp 7423–7433 DOI: 10.1021/jp020947i Supporting Info

Theoretical Calculation of pKa Using the Cluster−Continuum Model Josefredo R. Pliego, Jr. and José M. Riveros pp 7434–7439 DOI: 10.1021/jp025928n

Methanethiol Dimer and Trimer. An ab Initio and DFT Study of the Interaction Enrique M. Cabaleiro-Lago and Jesús Rodríguez-Otero pp 7440–7447 DOI: 10.1021/jp021001b

Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity Kenneth Ruud, Trygve Helgaker, and Petr Bouř pp 7448–7455 DOI: 10.1021/jp026037i

Model Molecular Magnets Ernest R. Davidson and Aurora E. Clark pp 7456–7461 DOI: 10.1021/jp026123i

Proton Transfer from Photoacid to Solvent Boiko Cohen, Jonathan Segal, and Dan Huppert pp 7462–7467 DOI: 10.1021/jp025681u

Issue 33

Biography of G. Wilse Robinson pp 7469–7471 DOI: 10.1021/jp0209300

G. Wilse Robinson Coauthors p 7472 DOI: 10.1021/jp021020l

Publications of G. Wilse Robinson and Students, pp 7473–7481 DOI: 10.1021/jp021479f

Dynamical Time Scales of Aqueous Solvation at Negatively Charged Lipid/Water Interfaces Alexander V. Benderskii and Kenneth B. Eisenthal pp 7482–7490 DOI: 10.1021/jp0120155

The Conformations of 1,4-Butanedioic Acid as a Function of Solvent Polarity in a Series of Alcohols as Determined by NMR Spectroscopy Leslie Nicole Williams, Krag A. Petterson, and John D. Roberts pp 7491–7493 DOI: 10.1021/jp013220n

State-Specific Spectral Doublets in the FTIR Spectrum of Gaseous Tropolone Richard L. RedingtonRobert L. Sams pp 7494–7511 DOI: 10.1021/jp0122631

Two-Photon Properties and Excitation Dynamics of Poly(p-phenylenevinylene) Derivatives Carrying Phenylanthracene and Branched Alkoxy Pendents S.-J. Chung, G. S. Maciel, H. E. Pudavar, T.-C. Lin, G. S. He, J. Swiatkiewicz, and P. N. PrasadD. W. Lee and J.-I. Jin pp 7512–7520 DOI: 10.1021/jp0141474

Pump−Probe Simulation Study of the Two-Exciton Manifold of Dendrimers Andreas Tortschanoff and Shaul Mukamel pp 7521–7529 DOI: 10.1021/jp013221f

Coherent Dynamics in Complex Elimination Reactions:  Experimental and Theoretical Femtochemistry of 1,3-Dibromopropane and Related Systems, Carsten Kötting, Eric W.-G. Diau, Theis I. Sølling, and Ahmed H. Zewail pp 7530–7546 DOI: 10.1021/jp013216b

Polarized Infrared Absorption Spectrum of Matrix-Isolated Methylperoxyl Radicals, CH3OO 2A‘ ‘ Sreela Nandi, Stephen J. Blanksby, Xu Zhang, Mark R. Nimlos, David C. Dayton, and G. Barney Ellison pp 7547–7556 DOI: 10.1021/jp0126816

Pressure Effect on the Density of Water Chul Hee Cho, Jacob Urquidi, Surjit Singh, Seung C. Park, and G. Wilse Robinson pp 7557–7561 DOI: 10.1021/jp0136260

Barrier Crossing Coupled to a Small Set of Oscillators H.-X. Zhou and Robert Zwanzig pp 7562–7564 DOI: 10.1021/jp013707w

Photodissociation of NO2 in the Region 217−237 nm:  Nascent NO Energy Distribution and Mechanism H.-S. Im and E. R. Bernstein pp 7565–7572 DOI: 10.1021/jp013966l

Nature of Disorder and Inter-Complex Energy Transfer in LH2 at Room Temperature:  A Three Pulse Photon Echo Peak Shift Study Ritesh Agarwal, Abbas H. Rizvi, Bradley S. Prall, John D. Olsen, C. Neil Hunter, and Graham R. Fleming pp 7573–7578 DOI: 10.1021/jp014054m

Intermolecular Dynamics of Room-Temperature Ionic Liquids:  Femtosecond Optical Kerr Effect Measurements on 1-Alkyl-3-methylimidazolium Bis((trifluoromethyl)sulfonyl)imides Byung-Ryool Hyun, Sergei V. Dzyuba, Richard A. Bartsch, and Edward L. Quitevis pp 7579–7585 DOI: 10.1021/jp0141575

Spatially and Temporally Resolved Studies of Convectionless Photobleaching Kinetics: Line Trap Sung Hyun Park, Hailin Peng, Stephen Parus, Haim Taitelbaum, and Raoul Kopelman pp 7586–7592 DOI: 10.1021/jp0141528

Electron-Transfer Reorganization Energies of Isolated Organic Molecules Xenia Amashukeli, Jay R. Winkler, Harry B. Gray, Nadine E. Gruhn, and Dennis L. Lichtenberger pp 7593–7598 DOI: 10.1021/jp014148w

Superexchange Mediated Charge Hopping in DNA Joshua Jortner, M. Bixon, Alexander A. Voityuk, and Notker Rösch pp 7599–7606 DOI: 10.1021/jp014232b

Photodetachment of Hydrated Sulfate Doubly Charged Anions:  SO42-(H2O)n (n = 4−40)† Xin Yang, Xue-Bin Wang, and Lai-Sheng Wang pp 7607–7616 DOI: 10.1021/jp014632z

Computational Studies on the Isomeric Structures in the Pyrophosphito Bridged Diplatinum(II) Complex, Platinum Pop Gregory I. Gellene and D. Max Roundhill pp 7617–7620 DOI: 10.1021/jp0147325

Thermodynamic and Kinetic Characterization of the Interaction between N-Butylamine and 1 nm CdSe Nanoparticles C. Landes and M. A. El-Sayed pp 7621–7627 DOI: 10.1021/jp0201130

Nitric Acid−Water Complexes:  Theoretical Calculations and Comparison to Experiment Patrick R. McCurdy, Wayne P. Hess, and Sotiris S. Xantheas pp 7628–7635 DOI: 10.1021/jp020257e

Evolution of a Two-Dimensional Band Structure at a Self-Assembling Interface A. D. Miller, K. J. Gaffney, S. H. Liu, P. Szymanski, S. Garrett-Roe, C. M. Wong, and C. B. Harris pp 7636–7638 DOI: 10.1021/jp025555q

Acid Dissociation of HBr on a Model Ice Surface Ayman Al-Halabi, Roberto Bianco, and James T. Hynes pp 7639–7645 DOI: 10.1021/jp020384a Supporting Info

Issue 34

Raman Studies of the Solution Structure of Univalent Electrolytes in Water Stephanie R. Dillon and Ralph C. Dougherty pp 7647–7650 DOI: 10.1021/jp020655h

Polar Solvation Dynamics in the Femtosecond Evolution of Two-Dimensional Fourier Transform Spectra John D. Hybl, Anchi Yu, Darcie A. Farrow, and David M. Jonas pp 7651–7654 DOI: 10.1021/jp026047j

Excited-State Intramolecular Proton Transfer in 2-(2‘-Tosylaminophenyl)benzimidazole Christoph J. Fahrni, Maged M. Henary, and Donald G. VanDerveer pp 7655–7663 DOI: 10.1021/jp0204915

Dielectric Relaxation Behavior of Glycine Betaine in Aqueous Solution Toshiyuki Shikata pp 7664–7670 DOI: 10.1021/jp020957j

Dissipative Laser-Driven Hydrogen-Bond Dynamics in Deuterated o-Phthalic Acid Monomethylester O. Kühn pp 7671–7679 DOI: 10.1021/jp0209852

Twisted Intramolecular Charge Transfer States in 2-Arylbenzotriazoles:  Fluorescence Deactivation via Intramolecular Electron Transfer Rather Than Proton Transfer Ashok Maliakal, George Lem, Nicholas J. Turro, Ravi Ravichandran, Joseph C. Suhadolnik, Anthony D. DeBellis, Mervin G. Wood, and Jacqueline Lau pp 7680–7689 DOI: 10.1021/jp021000j Supporting Info

Torsional Potential of Methyl Group in m-Tolunitrile-H2O and m-Tolunitrile-N2O Complexes Studied by Laser-Induced Fluorescence and Hole-Burning Spectroscopies Masao Takayanagi, Daisuke Negishi, and Yusuke Sakurai pp 7690–7695 DOI: 10.1021/jp020021a

Infrared Spectra of the Novel Si2H2 and Si2H4 Species and the SiH1,2,3 Intermediates in Solid Neon, Argon, and Deuterium Lester Andrews and Xuefeng Wang pp 7696–7702 DOI: 10.1021/jp0204814

Hyperfine Interactions in HSiCl Wei Lin, Stewart E. Novick, Masaru Fukushima, and Wolfgang Jäger pp 7703–7706 DOI: 10.1021/jp020710m

Conformations of 1,1-Dimethoxyethane:  Matrix Isolation Infrared and ab Initio Studies V. Venkatesan, K. Sundararajan, and K. S. Viswanathan pp 7707–7713 DOI: 10.1021/jp025793l

Two-Dimensional Penning Ionization Electron Spectroscopy of Monobromothiophenes:  Orbital Reactivity and Anisotropic Interaction with He*(23S) Metastable Atom Shan Xi Tian, Naoki Kishimoto, and Koichi Ohno pp 7714–7721 DOI: 10.1021/jp020825q

Infrared Action Spectroscopy and Inelastic Recoil Dynamics of the CH4−OD Reactant Complex Maria Tsiouris, Ilana B. Pollack, and Marsha I. Lester pp 7722–7727 DOI: 10.1021/jp0209143

Vibrational Energy Distributions of NH2(2B1) Fragments Generated in the Photolysis of NH3 at 193 nm:  Application of Kinetic Analysis on Vibrational Cascade Katsuyoshi Yamasaki, Akihiro Watanabe, Teruaki Kakuda, Akira Itakura, Hirofumi Fukushima, Masami Endo, Chiho Maruyama, and Ikuo Tokue pp 7728–7735 DOI: 10.1021/jp025927v

Photophysical and Lasing Properties of New Analogs of the Boron−Dipyrromethene Laser Dye PM567 in Liquid Solution A. Costela, I. García-Moreno, and C. GomezR. SastreF. Amat-Guerri and M. LirasF. López Arbeloa, J. Bañuelos Prieto, and I. López Arbeloa pp 7736–7742 DOI: 10.1021/jp0209897

UV Photolysis and Thermal Annealing of H2S, HI, and H2CO in Solid Xe:  Electronic Absorption Spectra of the Products Jussi Ahokas and Henrik KunttuLeonid Khriachtchev, Mika Pettersson, and Markku Räsänen pp 7743–7747 DOI: 10.1021/jp0259824

Rate Constant for the Reaction of Cl2(aq) with OH- M. Gershenzon and P. DavidovitsJ. T. Jayne, C. E. Kolb, and D. R. Worsnop pp 7748–7754 DOI: 10.1021/jp014146b

Wavelength-Dependent Photolysis of n-Butyraldehyde and i-Butyraldehyde in the 280−330-nm Region Yunqing Chen and Lei ZhuJoseph S. Francisco pp 7755–7763 DOI: 10.1021/jp014544e

Ionization of Nitric Acid on Ice Christopher J. Pursell, Michael A. Everest, Mary E. Falgout, and Diana D. Sanchez pp 7764–7768 DOI: 10.1021/jp025697k

Quantum Chemistry Computation of Rate Constants for Reactions Involved in the First Aromatic Ring Formation Carlo Cavallotti, Renato Rota, and Sergio Carrà pp 7769–7778 DOI: 10.1021/jp025922y

Kinetics and Mechanism of the Gas-Phase Reaction of Cl Atoms and OH Radicals with Fluorobenzene at 296 K M. P. Sulbaek AndersenO. J. NielsenM. D. Hurley and T. J. Wallington pp 7779–7787 DOI: 10.1021/jp025725z

Gas-Phase Reactions of U+ and U2+ with O2 and H2O in a Quadrupole Ion Trap Glen P. Jackson, Fred L. King, Douglas E. Goeringer, and Douglas C. Duckworth pp 7788–7794 DOI: 10.1021/jp0259420

Calculation of Electron Transfer Rate Constants from Emission Spectra in Re(I) Chromophore−Quencher Complexes Juan Pablo Claude, Kristin M. Omberg, Darryl S. Williams, and Thomas J. Meyer pp 7795–7806 DOI: 10.1021/jp021216l Supporting Info

Quantum/Classical Investigation of Amide Protonation in Aqueous Solution Dirk Zahn, Karl Friedemann Schmidt, Stefan M. Kast, and Jürgen Brickmann pp 7807–7812 DOI: 10.1021/jp012830k

An Experimental Electron Density Investigation of Squarate and Croconate Dianions Anupama Ranganathan and G. U. Kulkarni pp 7813–7819 DOI: 10.1021/jp013902a Supporting Info

An ab Initio Quantum Mechanical Study of Hydrogen-Bonded Complexes of Biological Interest Niu Huang and Alexander D. MacKerell, Jr. pp 7820–7827 DOI: 10.1021/jp020059n Supporting Info

Interactions of Water with Mono- and Diamino Derivatives of N,N‘-Dimethyluracil Oleg V. Shishkin, Oleg S. Sukhanov, and Jerzy Leszczynski pp 7828–7833 DOI: 10.1021/jp025514u

Stereoelectronic Contributions to Long-Range 1H−1H Coupling Constants1 Eduardo M. Sproviero and Gerardo Burton pp 7834–7843 DOI: 10.1021/jp020197c

The Markovnikov Regioselectivity Rule in the Light of Site Activation Models A. Aizman, R. Contreras, M. Galván, A. Cedillo, J. C. Santos, and E. Chamorro pp 7844–7849 DOI: 10.1021/jp020214y

Reactions of HOCl + HCl + nH2O and HOCl + HBr + nH2O Andreas F. Voegele, Christofer S. Tautermann, Thomas Loerting, and Klaus R. Liedl pp 7850–7857 DOI: 10.1021/jp0255583 Supporting Info

Density Functional Theory Vibrational Frequencies of Amides and Amide Dimers Tim M. Watson and Jonathan D. Hirst pp 7858–7867 DOI: 10.1021/jp025551l Supporting Info

Theoretical Study on the Decomposition of N2O over Alkaline Earth Metal-Oxides:  MgO−BaO Elly J. Karlsen, Martin A. Nygren, and Lars G. M. Pettersson pp 7868–7875 DOI: 10.1021/jp025622g

Solid-State 93Nb, 19F, and 113Cd Nuclear Magnetic Resonance Study of Niobium Oxyfluorides:  Characterization of Local Distortions and Oxygen/Fluorine Ordering Lin-Shu Du, Robert W. Schurko, Namjun Kim, and Clare P. Grey pp 7876–7886 DOI: 10.1021/jp020457q

The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, M. Waroquier, and J. P. Tollenaere pp 7887–7894 DOI: 10.1021/jp0205463 Supporting Info

The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, and J. P. Tollenaere pp 7895–7901 DOI: 10.1021/jp020547v

Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution Bernd Ensing and Evert Jan Baerends pp 7902–7910 DOI: 10.1021/jp025833l

Molecular Resistance in a Molecular Diode:  A Case Study of the Substituted Phenylethynyl Oligomer Chiranjib Majumder, Tina Briere, Hiroshi Mizuseki, and Yoshiyuki Kawazoe pp 7911–7914 DOI: 10.1021/jp0258560

Possible Photoinduced Spin Transitions in Bis(phenylmethylenyl)[2.2]paracyclophanes. A Spin−Orbit Coupling Study Masakazu Kondo, Yoshihito Shiota, and Kazunari Yoshizawa pp 7915–7920 DOI: 10.1021/jp020984+

On the Electronic Structure of Bis(η5-cyclopentadienyl) Titanium Mark A. Freitag and Mark S. Gordon pp 7921–7926 DOI: 10.1021/jp0210226

An Assessment of the Performance of High-Level Theoretical Procedures in the Computation of the Heats of Formation of Small Open-Shell Molecules David J. Henry, Christopher J. Parkinson, and Leo Radom pp 7927–7936 DOI: 10.1021/jp0260752 Supporting Info

Thermodynamic Properties of Ketenes:  Group Additivity Values from Quantum Chemical Calculations Raman Sumathi and William H. Green, Jr. pp 7937–7949 DOI: 10.1021/jp021179y Supporting Info

Theoretical Study of the Quadrupolarity of Carbodiimide Rainer Glaser, Michael Lewis, and Zhengyu Wu pp 7950–7957 DOI: 10.1021/jp020553r Supporting Info

Conformational Control of Photoinduced Charge Separation within Phenothiazine−Pyrene Dyads André Stockmann, Jana Kurzawa, Norbert Fritz, Nursel Acar, Siegfried Schneider, Jörg Daub, Raimund Engl, and Timothy Clark pp 7958–7970 DOI: 10.1021/jp0142987

Cooperative Counterion−Polyion Interactions in Polyelectrolyte Chain Dynamics:  NMR and Quantum-Chemical Study of Locally Collapsed State in Dilute Poly(N-diallyldimethylammonium chloride) in NaCl/D2O Solutions J. Kříž, J. Dybal, and D. Kurková pp 7971–7981 DOI: 10.1021/jp020282k

Determination of the Gibbs Free Energy of Gas Replacement in SI Clathrate Hydrates by Molecular Simulation Eric M. Yezdimer, Peter T. Cummings, and Ariel A. Chialvo pp 7982–7987 DOI: 10.1021/jp020795r

H2 Elimination from Hydrated Aluminum Clusters:  Acid−Base Reaction Mediated by Intracluster Proton Transfer Björn M. Reinhard and Gereon Niedner-Schatteburg pp 7988–7992 DOI: 10.1021/jp020814x

Issue 35

Metal Ion Solvation in the Gas Phase:  The Quest for Higher Oxidation States A. J. Stace pp 7993–8005 DOI: 10.1021/jp020694t

Excited-State Double-Proton Transfer on 3-Methyl-7-azaindole in a Single Crystal:  Deuterium Isotope/Tunneling Effect Wei-Shan Yu, Chung-Chih Cheng, Chen-Pin Chang, Guo-Ray Wu, Chin-Hao Hsu, and Pi-Tai Chou pp 8006–8012 DOI: 10.1021/jp020411x Supporting Info

Effect of the Bulky Side Chain on the Backbone Structure of the Amino Acid Derivative Valinamide Richard J. Lavrich, Charles R. Torok, and Michael J. Tubergen pp 8013–8018 DOI: 10.1021/jp020663y Supporting Info

Vibrational Energy Transfer in Highly Excited Bridged Azulene-Aryl Compounds:  Direct Observation of Energy Flow through Aliphatic Chains and into the Solvent D. Schwarzer, C. Hanisch, P. Kutne, and J. Troe pp 8019–8028 DOI: 10.1021/jp0210576

The Role of the Exciplex State in Photoinduced Electron Transfer of Phytochlorin−[60]Fullerene Dyads Visa Vehmanen, Nikolai V. Tkachenko, Alexander Efimov, Pia Damlin, Ari Ivaska, and Helge Lemmetyinen pp 8029–8038 DOI: 10.1021/jp0260595 Supporting Info

Transient and Persistent Spectral Hole-Burning in the R-lines of Chromium(III) in NaMgAl(Oxalate)3·9H2O Matthew L. Lewis and Hans Riesen pp 8039–8045 DOI: 10.1021/jp020861p

Consecutive and Parallel Dissociation of Energy-Selected Co(CO)3NO+ Ions Bálint Sztáray and Tomas Baer pp 8046–8053 DOI: 10.1021/jp020897h

Vibronic Emission Spectroscopy of the Jet-Cooled o-Chlorobenzyl Radical in the D1 → D0 Transition Sang Kuk Lee and Sang Youl Chae pp 8054–8058 DOI: 10.1021/jp020901p

Complementary Relation between Ion−Counterion and Ion−Solvent Interaction in Lithium Halide−Methanol Solutions Tünde Megyes, Tamás Radnai, and Akihiro Wakisaka pp 8059–8065 DOI: 10.1021/jp021028v

Path Integral−Molecular Dynamics Study of Electronic States in Supercritical Water Daniel Laria and Munir S. Skaf pp 8066–8069 DOI: 10.1021/jp021278b

Mechanism of Dihydrogen Formation in the Magnesium−Water Reaction Irwin A. Taub, Warren Roberts, Sebastian LaGambina, and Kenneth Kustin pp 8070–8078 DOI: 10.1021/jp0143847

Activation Energy of a Biradical Rearrangement Measured by Photo-CIDNP Martin Goez and Isabell Frisch pp 8079–8084 DOI: 10.1021/jp020478k

Reactive Uptake of Ozone by Oleic Acid Aerosol Particles:  Application of Single-Particle Mass Spectrometry to Heterogeneous Reaction Kinetics Geoffrey D. Smith, Ephraim Woods, III, Cindy L. DeForest, Tomas Baer, and Roger E. Miller pp 8085–8095 DOI: 10.1021/jp020527t

Solvent Viscosity Effects on Photochromic Reactions of a Diarylethene Derivative As Revealed by Picosecond Laser Spectroscopy Hiroshi Miyasaka, Takahiro Nobuto, Masataka Murakami, Akira Itaya, Naoto Tamai, and Masahiro Irie pp 8096–8102 DOI: 10.1021/jp0206626

Kinetics of the Decay Reactions of the N,N-Dimethyl-p-Toluidine Cation Radical in Acetonitrile. Acid−Base Interaction to Promote the CH2−CH2 Bonding Masashi Goto, Hyun Park, and Koji OtsukaMunetaka Oyama pp 8103–8108 DOI: 10.1021/jp026073h

X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer Complexes - Derivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline Oleg Ya. BorbulevychOleg V. ShishkinMikhail Yu. Antipin pp 8109–8116 DOI: 10.1021/jp0139540 Supporting Info

The Slippery Sliding Interaction of Acetylene with Polyynes Kimberly Chenoweth and Clifford E. Dykstra pp 8117–8123 DOI: 10.1021/jp014474b

Direct Dynamics of an Alkoxy Radical (CH3O, C2H5O, and i-C3H7O) Reaction with an Oxygen Molecule Osamu Setokuchi and Masaru Sato pp 8124–8132 DOI: 10.1021/jp014738u Supporting Info

Trivalent Ion Hydrolysis Reactions II:  Analysis of Electron Density Distributions in Metal−Oxygen Bonds Kevin M. Rosso, James R. Rustad, and G. V. Gibbs pp 8133–8138 DOI: 10.1021/jp020075k

Magnetic Circular Dichroism of Octaethylcorrphycene and Its Doubly Protonated and Deprotonated Forms Alexander Gorski, Emanuel Vogel, Jonathan L. Sessler, and Jacek Waluk pp 8139–8145 DOI: 10.1021/jp0201579

Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes Jesús Cabrero, Carmen J. Calzado, Daniel Maynau, Rosa Caballol, and Jean Paul Malrieu pp 8146–8155 DOI: 10.1021/jp0204410

Theoretical Study on the Mechanism of the 1CHCl + N2O Reaction Jian-jun Liu, Ji-kang Feng, Hong Chen, Yi-hong Ding, and Chia-chung Sun pp 8156–8166 DOI: 10.1021/jp020623u

Brønsted Acidity of Isomorphously Substituted ZSM-5 by B, Al, Ga, and Fe. Density Functional Investigations S. P. Yuan, J. G. Wang, Y. W. Li, and Haijun Jiao pp 8167–8172 DOI: 10.1021/jp025792t

Ring Expansion in Methylcyclopentadiene Radicals. Quantum Chemical and Kinetics Calculations Faina Dubnikova and Assa Lifshitz pp 8173–8183 DOI: 10.1021/jp020782d

A Computational Study on the Substituent Effect of Diallylamine Monomers in Their Cyclopolymerization Reactions N. S. Tüzün and V. Aviyente pp 8184–8190 DOI: 10.1021/jp025950g

Ab Initio Rate Constants for Unimolecular Reactions:  Eliminations of HX from CH3CH2X and DX from CD3CD2X (X = Cl, Br) M. P. McGrath and F. S. Rowland pp 8191–8200 DOI: 10.1021/jp020986u Supporting Info

A Comparative ab Initio Multireference Single and Double Excitation Configuration Interaction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers Jan Haubrich, Max Mühlhäuser, and Sigrid D. Peyerimhoff pp 8201–8206 DOI: 10.1021/jp021374c

Long Range Electron Transfer Quenching in Polyamine Chains Bearing a Terminal Naphthalene Unit Fernando Pina, J. C. Lima, Carlos Lodeiro, J. Seixas de Melo, Pilar Díaz, M. Teresa Albelda, and Enrique García-España pp 8207–8212 DOI: 10.1021/jp025848j

Medium Effects on the Stability of Terbium(III) Complexes with Pyridine-2,6-dicarboxylate Guilford Jones II and Valentine I. Vullev pp 8213–8222 DOI: 10.1021/jp026168j Supporting Info

Issue 36

Preface to the Donald W. Setser Festschrift p 8223 DOI: 10.1021/jp0215522

Autobiographical Sketch of Don Setser pp 8224–8226 DOI: 10.1021/jp0208337

Colleagues of Don Setser p 8227 DOI: 10.1021/jp020834z

Research Publications pp 8228–8238 DOI: 10.1021/jp020835r

Spin−Orbit and Vibrational Relaxation Rate Constants and Radiative Lifetimes for v‘=0−5 Levels of PF(A3Π0,1,2) Molecules Boris Nizamov and D. W. Setser pp 8239–8248 DOI: 10.1021/jp013632w

Product Studies of Inelastic and Reactive Collisions of NH2 + NO:  Effects of Vibrationally and Electronically Excited NH2† Timothy P. Marcy, Dwayne E. Heard, and Stephen R. Leone pp 8249–8255 DOI: 10.1021/jp013997g

Rate Constants for the CH4 + H → CH3 + H2 Reaction Calculated with a Generalized Reduced-Dimensionality Method Juliana Palma and Julián EchaveDavid C. Clary pp 8256–8260 DOI: 10.1021/jp014014i

Rate Constants, 1100 ≤ T ≤ 2000 K, for H + NO2 → OH + NO Using Two Shock Tube Techniques:  Comparison of Theory to Experiment M.-C. Su, S. S. Kumaran, K. P. Lim, J. V. Michael, A. F. Wagner, L. B. Harding, and D.-C. Fang pp 8261–8270 DOI: 10.1021/jp0141023

High-Resolution Laser Spectroscopy of CaS:  Deperturbation Analysis of the A1Σ+−X1Σ+ Transition Todd C. Melville and John A. Coxon pp 8271–8275 DOI: 10.1021/jp014299z Supporting Info

Trajectory-Surface-Hopping Study of the Renner−Teller Effect in the N(2D) + H2 Reaction Fabrizio Santoro and Carlo PetrongoloGeorge C. Schatz pp 8276–8284 DOI: 10.1021/jp014312f

Vibrationally Mediated Photodissociation of Jet-Cooled CH3CF2Cl:  A Probe of Energy Flow and Bond Breaking Dynamics Gabriela Dorfman, Aviva Melchior, and Salman RosenwaksIlana Bar pp 8285–8290 DOI: 10.1021/jp014431v

Wide-Temperature Range Kinetics and CN(B−X) Violet Chemiluminescence of the C2(a3Π) + NO Reaction† Aleksandra Ristanovic, Abel Fernandez, and Arthur Fontijn pp 8291–8295 DOI: 10.1021/jp014553n

Reactions of C(3P) and C+(2P) with NH3 Studied Spectroscopically at Hyperthermal Energies Christoph OttingerAndrzej Kowalski pp 8296–8307 DOI: 10.1021/jp014635b

Strong-Field Excitation of Liquid and Solid Xe Using Intense Femtosecond Pulses M. Pettersson, R. Zadoyan, J. Eloranta, N. Schwentner, and V. A. Apkarian pp 8308–8316 DOI: 10.1021/jp0146317

Precise Characterization of the B (1/2) and C (3/2) States of XeF from a Deperturbation Analysis of the B → X Spectrum of 136XeF Patricia C. Tellinghuisen and Joel Tellinghuisen pp 8317–8322 DOI: 10.1021/jp0156221 Supporting Info

Measurements of Pressure-Broadening Coefficients for the F‘ = 3 ← F‘ ‘ = 4 Hyperfine Line of the 2P1/2 ← 2P3/2 Transition in Atomic Iodine S. J. Davis, P. A. Mulhall, and M. BachmanW. J. Kessler and P. B. Keating pp 8323–8327 DOI: 10.1021/jp014690k

Beam Study of the Luminescent E−E Energy Transfer Reaction Kr(3P2) + N2 → Kr + N2(B 3Πg) at High Resolution and Variable Collision Energy R. Bachmann, R. Ehlich, Ch. Ottinger, and T. RoxN. Sadeghi pp 8328–8338 DOI: 10.1021/jp0146723

Relationship between Mode Specific and Thermal Unimolecular Rate Constants for HOCl → OH + Cl Dissociation Kihyung Song, Lipeng Sun, and William L. HaseS. Yu. Grebenshchikov and Reinhard Schinke pp 8339–8344 DOI: 10.1021/jp014689l

Experimental and Theoretical Study of State-Resolved Electronically Inelastic Collisions of Highly Rotationally Excited CN(A2Π) with Argon and Helium:  The Role of Gateway Levels Boris Nizamov, Xin Yang, and Paul J. DagdigianMillard H. Alexander pp 8345–8354 DOI: 10.1021/jp014691c

Energy Transfer Kinetics of N2(X1 ,v) and SiH4 Lawrence G. Piper pp 8355–8365 DOI: 10.1021/jp020005d

Unimolecular HCl Elimination from 1,2-Dichloroethane:  A Single Pulse Shock Tube and ab Initio Study B. Rajakumar, K. P. J. Reddy, and E. Arunan pp 8366–8373 DOI: 10.1021/jp020008q Supporting Info

Semiclassical Calculations of Tunneling Splitting in Hydrogen Peroxide and Its Deuterated Isotopomers Yin Guo and Donald L. Thompson pp 8374–8377 DOI: 10.1021/jp020013u

Bromine Nitrate Photochemistry:  Quantum Yields for O, Br, and BrO Over the Wavelength Range 248−355 nm R. Soller, J. M. Nicovich, and P. H. Wine pp 8378–8385 DOI: 10.1021/jp020018r

Ab Initio Studies of ClOx Reactions. 2. Unimolecular Decomposition of s-ClO3 and the Bimolecular O + OClO Reaction R. S. Zhu and M. C. Lin pp 8386–8390 DOI: 10.1021/jp020015e

Atmospheric Chemistry of CF3CH2OCHF2 and CF3CHClOCHF2:  Kinetics and Mechanisms of Reaction with Cl Atoms and OH Radicals and Atmospheric Fate of CF3C(O•)HOCHF2 and CF3C(O•)ClOCHF2 Radicals T. J. Wallington and M. D. HurleyV. FedotovC. Morrell and G. Hancock pp 8391–8398 DOI: 10.1021/jp020017z

Reactions of Metastable Argon Atoms with Molecular Hydrogen at 300 and 80 K:  Origin of the Ultraviolet Chemiluminescence N. Sadeghi, D. W. Setser, and M. Touzeau pp 8399–8405 DOI: 10.1021/jp020014m

Experimental Rate Measurements for NS + NO, O2 and NO2, and Electronic Structure Calculations of the Reaction Paths for NS + NO2 Mark A. Blitz, Kenneth W. McKee, and Michael J. PillingMark A. Vincent and Ian H. Hillier pp 8406–8410 DOI: 10.1021/jp025508y

Ionization Energies and Dyson Orbitals of Thymine and Other Methylated Uracils† O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 8411–8416 DOI: 10.1021/jp020080o

Hydrogen Atom Reactions with Molecular Halogens:  The Rate Constants for H + F2 and H + Cl2 at 298 K Jiande Han and Michael C. HeavenGerald C. Manke II pp 8417–8421 DOI: 10.1021/jp020293d

Photodissociation of Gaseous NCl3 at 193 and 249 nm R. D. Coombe, J. V. Gilbert, S. S. Beaton, and N. Mateljevic pp 8422–8426 DOI: 10.1021/jp025655w

Rate Constants for Quenching and Self-Annihilation of NCl(a1Δ) Anatoly V. Komissarov, Gerald C. Manke II, S. J. Davis, and Michael C. Heaven pp 8427–8434 DOI: 10.1021/jp0256645

The Ionization Potential of Si2N and Si2O S. J. Paukstis and J. L. GoleDavid A. DixonKirk A. Peterson pp 8435–8441 DOI: 10.1021/jp020468j

Collisional Transfer between Λ-Doublet Levels of OH(X2Π3/2, v = 1, j = 3.5, and 6.5) in Collisions with He, Ar, N2, and HNO3 Kevin M. Hickson, Chester M. Sadowski, and Ian W. M. Smith pp 8442–8449 DOI: 10.1021/jp0204859

Calculations of Long Range Potential Wells for Cs2 Molecules below the Cs (ns, n ≥ 8) + Cs (6s) Asymptotes Bradford Normand, Warren T. Zemke, Robin Côté, Marin Pichler, and William C. Stwalley pp 8450–8452 DOI: 10.1021/jp020518k

An ab Initio Excursion on the Lowest 18 Electronic Surfaces of the NCl + NCl System:  Some Insight into the Long-Range Self-Quenching Pathways of the First Excited State of NCl Gregory S. Tschumper, Michael C. Heaven, and Keiji Morokuma pp 8453–8460 DOI: 10.1021/jp025692n

Kinetics of O2(1Σg+) Reaction with H2 and an Upper Limit for OH Production Ranajit K. Talukdar, Edward J. Dunlea, Steven S. Brown, John S. Daniel, and A. R. Ravishankara pp 8461–8470 DOI: 10.1021/jp020589j

Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane:  Test Case Study for HF Elimination from Fluoroalkanes Jaime M. Martell, Paul T. Beaton, and Bert E. Holmes pp 8471–8478 DOI: 10.1021/jp020931s Supporting Info

Photodissociation Dynamics of CH2ICl at 222, 236, 266, 280, and 304 nm Dulal Senapati, K. Kavita, and Puspendu K. Das pp 8479–8482 DOI: 10.1021/jp026021s

Issue 37

Periodic-Orbit Analysis of Coherent Electron-Transfer Femtosecond Experiments Stefan Dilthey and Gerhard Stock pp 8483–8487 DOI: 10.1021/jp0209188

A Singlet Oxygen Image with 2.5 μm Resolution Lars Klembt Andersen, Zhan Gao, Peter R. Ogilby, Lars Poulsen, and Ingo Zebger pp 8488–8490 DOI: 10.1021/jp021108z

Do Cooperative Proton−Hydride Interactions Explain the Gas−Solid Structural Difference of BH3NH3? Gabriel Merino, Vladimir I. Bakhmutov, and Alberto Vela pp 8491–8494 DOI: 10.1021/jp026087n Supporting Info

A Possible Reinterpretation of the Photoelectron Spectra of [CCl2]-•, [CBr2]-•, and [CI2]-•: A Role for Quartet Isodihalocarbene or Dihalocarbene Radical Anions? Michael L. McKee and Josef Michl pp 8495–8497 DOI: 10.1021/jp021282n Supporting Info

An Optical and Theoretical Investigation of the Ultrafast Dynamics of a Bisthienylethene-Based Photochromic Switch P. R. Hania, R. Telesca, L. N. Lucas, A. Pugzlys, J. van Esch, B. L. Feringa, J. G. Snijders, and K. Duppen pp 8498–8507 DOI: 10.1021/jp020903+

Anti-Stokes Raman Study of Vibrational Cooling Dynamics in the Primary Photochemistry of Rhodopsin Judy E. Kim and Richard A. Mathies pp 8508–8515 DOI: 10.1021/jp021069r

Quantum Chemical Model of an SN2 Reaction in a Microwave Field Shirzad Kalhori, Boris Minaev, Sharon Stone-Elander, and Nils Elander pp 8516–8524 DOI: 10.1021/jp012643m

Solvation Statics and Dynamics of Coumarin 153 in Hexane−Propionitrile Solvent Mixtures Tatiana Molotsky and Dan Huppert pp 8525–8530 DOI: 10.1021/jp014653t

Light-Induced Electron Spin Polarization of a Weakly Coupled Triplet−Doublet Spin Pair in a Covalently Linked Porphyrin Dimer Art van der Est, Motoko Asano-Someda, Paul Ragogna, and Youkoh Kaizu pp 8531–8542 DOI: 10.1021/jp025561m

Study of the Self-Association of Alcohols by Near-Infrared Spectroscopy and Multivariate 2D Techniques Laila Stordrange, Alfred A. Christy, Olav M. Kvalheim, Hailin Shen, and Yi-zeng Liang pp 8543–8553 DOI: 10.1021/jp013670f

An Infrared Study of π-Hydrogen Bonds in Micro-solvated Phenol:  OH Stretching Vibrations of Phenol−X (X = C6H6, C2H4, and C2H2) Clusters in the Neutral and Cationic Ground States Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 8554–8560 DOI: 10.1021/jp0208992

Coherent Anti-Stokes Raman Scattering Correlation Spectroscopy:  Probing Dynamical Processes with Chemical Selectivity Ji-xin Cheng, Eric O. Potma, and Sunney X. Xie pp 8561–8568 DOI: 10.1021/jp025774b

Structural, Rotational, Vibrational, and Electronic Properties of Carbon Cluster Anions Cn- (n = 3−13) M. G. Giuffreda, M. S. Deleuze, and J.-P. François pp 8569–8582 DOI: 10.1021/jp0211436

On the Reactions of Can+, Srn+, and Ban+ with Water and Alcohols Victor A. Mikhailov, Glen Akibo-Betts, and Anthony J. Stace pp 8583–8589 DOI: 10.1021/jp021091k

Supersonic Jet Studies on the Photophysics of Substituted Benzenes and Naphthalenes Shuo Jiang and Donald H. Levy pp 8590–8598 DOI: 10.1021/jp025764a

Through Space Coupling and Fermi Resonances in Neopentane-d0, -d6, -d9, and Tetramethylsilane Michael W. P. Petryk and Bryan R. Henry pp 8599–8608 DOI: 10.1021/jp0209493

Conformations and Zero-Field Splittings in the Lowest Excited Triplet States of meta- and para-Polyphenyl Molecules Jiro Higuchi, Kazuyoshi Hayashi, and Mikio YagiHiroshi Kondo pp 8609–8618 DOI: 10.1021/jp026038a

Microsolvation of Hg and Hg2+:  Energetics of Hg·H2O, Hg2+·H2O and HgOH+ Pavel Soldán, Edmond P. F. Lee, and Timothy G. Wright pp 8619–8626 DOI: 10.1021/jp0263119

Gas-Phase Reactions of Chlorine Atoms and ClO Radicals with Dimethyl Sulfide. Rate Coefficients and Temperature Dependences Y. Díaz-de-Mera, A. Aranda, D. Rodríguez, R. López, B. Cabañas, and E. Martínez pp 8627–8633 DOI: 10.1021/jp014570c

A Study of the Recombination of IO with NO2 and the Stability of INO3:  Implications for the Atmospheric Chemistry of Iodine B. J. Allan and J. M. C. Plane pp 8634–8641 DOI: 10.1021/jp020089q

Phototautomerism in Uracil:  A Quantum Chemical Investigation M. K. Shukla and Jerzy Leszczynski pp 8642–8650 DOI: 10.1021/jp0209650

Overtone-Induced Chemistry of Trifluoroacetic Acid:  An Experimental and Theoretical Study Linda M. Reynard and D. J. Donaldson pp 8651–8657 DOI: 10.1021/jp021084w Supporting Info

Ethylene Glycol Ions Dissociate by Tunneling through an H-Atom Transfer Barrier:  A DFT and TPEPICO Study Yue Li and Tomas Baer pp 8658–8666 DOI: 10.1021/jp021205s Supporting Info

Molecular Mechanics (MM4) Studies of Carboxylic Acids, Esters, and Lactones Jenn-Huei Lii pp 8667–8679 DOI: 10.1021/jp0142029 Supporting Info

Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7):  Potential Precursors of High Energy Density Materials Edmond P. F. Lee, John M. Dyke, and Rob P. Claridge pp 8680–8695 DOI: 10.1021/jp021059q

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide Susan K. GregurickGalina M. ChabanR. Benny Gerber pp 8696–8707 DOI: 10.1021/jp025633+ Supporting Info

Reductive Dechlorination of Trichloroethylene:  A Computational Study Christel Nonnenberg, Wilfred A. van der Donk, and Hendrik Zipse pp 8708–8715 DOI: 10.1021/jp0264073 Supporting Info

Tuning Spin-State Preference by Substituents:  A Case Study of Thianthrene Dication Akihiro Ito, Haruhiro Ino, Hidehisa Ichiki, and Kazuyoshi Tanaka pp 8716–8720 DOI: 10.1021/jp0155967

Practical Approaches To Construct RS-HDMR Component Functions Genyuan Li, Sheng-Wei Wang, and Herschel Rabitz pp 8721–8733 DOI: 10.1021/jp014567t

Molecular Structure of Nicotine As Studied by Gas Electron Diffraction Combined with Theoretical Calculations Tsuguhide Takeshima, Risaku Fukumoto, Toru Egawa, and Shigehiro Konaka pp 8734–8740 DOI: 10.1021/jp020328+ Supporting Info

Formation of CO in the Reaction of Oxygen Atoms with CH3:  Reaction over a Barrier but Not through a Saddle Point Vadim D. Knyazev pp 8741–8756 DOI: 10.1021/jp020366t Supporting Info

Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins Fahmi Himo, Louis Noodleman, Margareta R. A. Blomberg, and Per E. M. Siegbahn pp 8757–8761 DOI: 10.1021/jp025646n

Organometallic Precursors for the Formation of GaN by MOCVD:  Structural Characterization of (CH3)3GaNH(CH2CH3)2 by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Calculations Kirsten Aarset, Carolyn E. Beer, Kolbjørn Hagen, Elizabeth M. Page, and David A. Rice pp 8762–8768 DOI: 10.1021/jp020523o Supporting Info

The First Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine Zheng-Li Cai and Jeffrey R. Reimers pp 8769–8778 DOI: 10.1021/jp020552z Supporting Info

A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols:  Conformations, Enthalpies, and Correlation with Solute Parameters Hans-Gert Korth, Martine I. de Heer, and Peter Mulder pp 8779–8789 DOI: 10.1021/jp025713d Supporting Info

Electronic Spectrum of Tin Oxide:  MRDCI Study Dipankar Giri, Robert J. Buenker, and Kalyan Kumar Das pp 8790–8797 DOI: 10.1021/jp020912i

Threshold Collision-Induced Dissociation Determination and Molecular Orbital Calculations of the Binding Energies of Sodium and Silver Ions to Small Nitrogen-Containing Ligands Houssain El Aribi, Christopher F. Rodriquez, Tamer Shoeib, Yun Ling, Alan C. Hopkinson, and K. W. Michael Siu pp 8798–8805 DOI: 10.1021/jp020991y Supporting Info

Internal Rotation of Amino and Nitro Groups in TATB:  MP2 Versus DFT (B3LYP) M. Riad Manaa, Richard H. Gee, and Laurence E. Fried pp 8806–8810 DOI: 10.1021/jp0259972

A Theoretical Study of the Dynamics of the S + c-C3H Reaction J. R. Flores, E. Martínez-Núñez, S. A. Vázquez, and F. J. Gómez pp 8811–8819 DOI: 10.1021/jp021215t

Preferential Solvation of a Hydrophobic Probe in Binary Mixtures Comprised of a Nonprotic and a Hydroxylic Solvent:  A View of Solute−Solvent and Solvent−Solvent Interactions Marcos A. do R. Silva, Domingas C. da Silva, Vanderlei G. Machado, Elisane Longhinotti, and Vera L. A. Frescura pp 8820–8826 DOI: 10.1021/jp0145964

Solvation of Sulfur-Centered Cations and Anions in Acetonitrile Tore Brinck, Peter Carlqvist, Allan Hjarbæk Holm, and Kim Daasbjerg pp 8827–8833 DOI: 10.1021/jp0207836

Influence of Polymer Matrices on the Photophysical Properties of UV Absorbers Martin Stein, Juergen Keck, Frank Waiblinger, Anja P. Fluegge, Horst E. A. Kramer, Achim Hartschuh, Helmut Port, David Leppard, and Gerhard Rytz: p 8834 DOI: 10.1021/jp021678z

2001, Volume 105A C5H4:  Pyramidane and Its Low-Lying Isomers. Joseph P. Kenny, Karl M. Krueger, Jonathan C. Rienstra-Kiracofe, and Henry F. Schaefer III: p 8834 DOI: 10.1021/jp021690r

Issue 38

Autonomous Chemomechanical Oscillations in a Hydrogel/Enzyme System Driven by Glucose Anish P. Dhanarajan, Gauri P. Misra, and Ronald A. Siegel pp 8835–8838 DOI: 10.1021/jp026086v

Frequency Selected Ultrafast Infrared Vibrational Echo Studies of Liquids, Glasses, and Proteins K. A. Merchant, Qing-Hua Xu, David E. Thompson, and M. D. Fayer pp 8839–8849 DOI: 10.1021/jp021145q

Solution Properties of Urea and Its Derivatives in Water:  Evidence from Ultrasonic Relaxation Spectra A. Rupprecht and U. Kaatze pp 8850–8858 DOI: 10.1021/jp020322k

Molecular Dynamics of the Interaction of Some Alkaline-Earth Cations with Some Pentoses Undergoing 4C1 1C4 Isomerization Sergio Petrucci and Edward M. Eyring pp 8859–8863 DOI: 10.1021/jp0206875 Supporting Info

Molecular Twisting and Relaxation in the Excited State of Triarylpyrylium Cations Darius Abramavicius, Vidas Gulbinas, Leonas Valkunas, Ying-Jen Shiu, Kuo Kan Liang, Michitoshi Hayashi, and Sheng Hsien Lin pp 8864–8869 DOI: 10.1021/jp025788h

Dynamics of an Inclusion Complex of Dichloromethane and Cryptophane-E Zdeněk Tošner, Jan Lang, Dick Sandström, Oleg Petrov, and Jozef Kowalewski pp 8870–8875 DOI: 10.1021/jp026066t

Raman Studies on the Self-localized Excitations in Lightly and Heavily Doped trans-Polyacetylene with Sodium Jin-Yeol Kim, Yukio Furukawa, Akira Sakamoto, and Mitsuo Tasumi pp 8876–8882 DOI: 10.1021/jp020948a

A Theoretical Study on the Two Reactions of Acetonitrile with Atomic Chlorine and Bromine Qian Shu Li and Chao Yang Wang pp 8883–8890 DOI: 10.1021/jp0144707

Alkyl Peroxy Radical Kinetics Measured Using Near-infrared CW−Cavity Ring-down Spectroscopy Dean B. Atkinson and Jennifer L. Spillman pp 8891–8902 DOI: 10.1021/jp0257597

Heats of Formation of NaOH and NaOH+:  Ionization Energy of NaOH Edmond P. F. Lee and Timothy G. Wright pp 8903–8907 DOI: 10.1021/jp0261049

Structure and Proton Reactivity of the Semiquinone Anion and Dianion of Biphenol in Water G. N. R. Tripathi and Daniel M. Chipman pp 8908–8916 DOI: 10.1021/jp021599n

Theoretical Study on Potential Energy Surface of the C2H2FO Radical Dong-bo Cao, Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-chung Sun pp 8917–8924 DOI: 10.1021/jp014353b

Structures, Energetics, and Spectra of Cl-(H2O)n Clusters, n = 1−6:  Ab Initio Study M. Masamura pp 8925–8932 DOI: 10.1021/jp014700h

G2 Molecular Orbital Investigation of H4AlXH3+ (X = N, P, and As) and H4AlYH2+ (Y = O, S, and Se) Interactions Abderrahim Boutalib pp 8933–8936 DOI: 10.1021/jp021255x

Insertion Reaction of Mn+ Bare Metal Cation into the N−H and C−H Bonds of Ammonia and Methane Maria del Carmen Michelini, Nino Russo, and Emilia Sicilia pp 8937–8944 DOI: 10.1021/jp0261096

Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) V. Van Speybroeck, D. Van Neck, and M. Waroquier pp 8945–8950 DOI: 10.1021/jp025836y

Search for Ionic Orthocarbonates:  Ab Initio Study of Na4CO4 Musstafa Al-Shemali and Alexander I. Boldyrev pp 8951–8954 DOI: 10.1021/jp020207+

Calculated OH-Stretching Vibrational Transitions in the Water−Nitrogen and Water−Oxygen Complexes Henrik G. Kjaergaard, Geoffrey R. Low, Timothy W. Robinson, and Daryl L. Howard pp 8955–8962 DOI: 10.1021/jp020542y

Thermal Stability of Primary S-Nitrosothiols:  Roles of Autocatalysis and Structural Effects on the Rate of Nitric Oxide Release Marcelo G. de Oliveira, Sílvia M. Shishido, Amedea B. Seabra, and Nelson H. Morgon pp 8963–8970 DOI: 10.1021/jp025756u

Alanine Radicals. 2. The Composite Polycrystalline Alanine EPR Spectrum Studied by ENDOR, Thermal Annealing, and Spectrum Simulations Mojgan Z. Heydari, Eirik Malinen, Eli O. Hole, and Einar Sagstuen pp 8971–8977 DOI: 10.1021/jp026023c

Picosecond and Nanosecond Fluorescence Decays of 4-(Dimethylamino)phenylacetylene in Comparison with Those of 4-(Dimethylamino)benzonitrile. No Evidence for Intramolecular Charge Transfer and a Nonfluorescing Intramolecular Charge Transfer State K. A. Zachariasse, T. Yoshihara, and S. I. Druzhinin: p 8978 DOI: 10.1021/jp0266143

Issue 39

Substituent Effects in Molecular Electronic Relaxation Dynamics via Time-Resolved Photoelectron Spectroscopy:  ππ* States in Benzenes Shih-Huang Lee, Kuo-Chun Tang, I-Chia Chen, M. Schmitt, J. P. Shaffer, T. Schultz, Jonathan G. Underwood, M. Z. Zgierski, and Albert Stolow pp 8979–8991 DOI: 10.1021/jp021096h

Rotational-Level Dependence of OH A2Σ+ Quenching at 242 and 196 K Brooke L. Hemming and David R. Crosley pp 8992–8995 DOI: 10.1021/jp021132c

Isotope Effects in the Formation of Molecular Hydrogen on a Graphite Surface via an Eley−Rideal Mechanism Anthony J. H. M. Meijer, Adam J. Farebrother, and David C. Clary pp 8996–9008 DOI: 10.1021/jp020983h

Ohmic Brownian Oscillator Approach to Hole-Burning and Photon-Echo Spectroscopies Mohamad Toutounji pp 9009–9016 DOI: 10.1021/jp025686r

Reactions of Zirconium and Hafnium Atoms with Ammonia. Matrix Infrared Spectra and Density Functional Calculations of the MNH3 and H2MNH (M = Zr and Hf) Molecules Mingfei Zhou, Mohua Chen, Luning Zhang, and Hao Lu pp 9017–9023 DOI: 10.1021/jp020971w

Decomposition of HMX at Extreme Conditions:  A Molecular Dynamics Simulation M. Riad Manaa, Laurence E. Fried, Carl F. Melius, Marcus Elstner, and Th. Frauenheim pp 9024–9029 DOI: 10.1021/jp025668+

Reaction Kinetics in the Ionic Liquid Methyltributylammonium Bis(trifluoromethylsulfonyl)imide. Pulse Radiolysis Study of 4-Mercaptobenzoic Acid J. Grodkowski and P. Neta pp 9030–9035 DOI: 10.1021/jp020806g

Pulse Radiolysis Study on Reactions of a Hydrated Electron with Europium(III)−Aminopolycarboxylate Complexes in Aqueous Perchlorate Media Ryuji Nagaishi, Takaumi Kimura, Yoichi Yoshida, Takahiro Kozawa, and Seiichi Tagawa pp 9036–9041 DOI: 10.1021/jp0258311

Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) Complexes De-Yin Wu, Bin Ren, Yu-Xiong Jiang, Xin Xu, and Zhong-Qun Tian pp 9042–9052 DOI: 10.1021/jp025970i

Theoretical Study of the aza-Wittig Reactions of X3P=NH (X=H and Cl) with Formaldehyde in Gas Phase and in Solution Ying Xue, Daiqian Xie, and Guosen Yan pp 9053–9058 DOI: 10.1021/jp020466z

Theoretical Study of the Adsorption of Bisulfate on Small Gold Clusters Marc D. LegaultDaniel E. Bacelo pp 9059–9064 DOI: 10.1021/jp0257303

Comparative G2(MP2) Molecular Orbital Study of B3H7XH3 and H3BXH3 Donor−Acceptor Complexes (X = N, P, and As) A. Es-sofi, C. Serrar, A. Ouassas, A. Jarid, A. Boutalib, I. Nebot-Gil, and F. Tomás pp 9065–9070 DOI: 10.1021/jp020981x

Theoretical Investigation of the Kinetics for the Reactions of H with GeH(4-n)Fn (n = 0, 1, 2, 3) Qingzhu Zhang, Shaokun Wang, and Yueshu Gu pp 9071–9077 DOI: 10.1021/jp021035j

Ab Initio Study of the Thiolysis of Trimethyl Phosphate Ester in the Gas Phase Guilherme Menegon, Michel Loos, and Hernan Chaimovich pp 9078–9084 DOI: 10.1021/jp026083i

Physicochemical Interpretation of Molecular Connectivity Indices Ernesto Estrada pp 9085–9091 DOI: 10.1021/jp026238m

Influence of Substituents on Cation−π Interactions. 2. Absolute Binding Energies of Alkali Metal Cation−Fluorobenzene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies R. Amunugama and M. T. Rodgers pp 9092–9103 DOI: 10.1021/jp020459a Supporting Info

A Computational Study of the Hydration of the OH Radical S. Hamad, S. Lago, and J. A. Mejías pp 9104–9113 DOI: 10.1021/jp013531y

Halogen Bond in (CH3)nX (X = N, P, n = 3; X = S, n = 2) and (CH3)nXO (X = N, P, n = 3; X = S, n = 2) Adducts with CF3I. Structural and Energy Analysis Including Relativistic Zero-Order Regular Approximation Approach in a Density Functional Theory Framework Pina Romaniello and Francesco Lelj pp 9114–9119 DOI: 10.1021/jp0255334

Electron Localization in Liquid Acetonitrile I. A. Shkrob and M. C. Sauer, Jr. pp 9120–9131 DOI: 10.1021/jp0207580 Supporting Info

Electron Localization in Solid Acetonitrile Ilya A. Shkrob, Keiji Takeda, and Ffrancon Williams pp 9132–9144 DOI: 10.1021/jp020759s Supporting Info

Issue 40

Quasi-Chemical Theory and the Standard Free Energy of H+(aq) Paul Grabowski, Demian Riccardi, and Maria A. GomezD. Asthagiri and Lawrence R. Pratt pp 9145–9148 DOI: 10.1021/jp026291a

Tuning the Charge-Separated Lifetimes of Ruthenium(II)polypyridyl-Viologen Dyads and Ruthenium(II)polypyridyl-Viologen Triads by the Formation of Supramolecular Assemblies with Crown Ethers Volker Schild, Dietmar van Loyen, and Heinz DürrHenri Bouas-LaurentClaudia TurroMichael Wörner, Megh Raj Pokhrel, and Stefan H. Bossmann pp 9149–9158 DOI: 10.1021/jp020567x

Rotational Friction Kernel in Water from the Femtosecond Time-Resolved Optical Kerr Effect of Acetonitrile/Water Mixtures Niko P. Ernsting, George M. Photiadis, Horst Hennig, and Thomas Laurent pp 9159–9173 DOI: 10.1021/jp0260649

Vibrational Normal Modes of Polymer Nanoparticle Dimers Using the Time-Averaged Normal Coordinate Analysis Method Bryan C. Hathorn, Bobby G. Sumpter, and Donald W. NoidRobert E. TuzunChao Yang pp 9174–9180 DOI: 10.1021/jp013584f

A REMPI and ZEKE Spectroscopic Study of a Secondary Amide Group in Acetanilide Susanne Ullrich and Klaus Müller-Dethlefs pp 9181–9187 DOI: 10.1021/jp014683w Supporting Info

A REMPI and ZEKE Spectroscopic Study of trans-Acetanilide·H2O and Comparison to Ab Initio CASSCF Calculations Susanne Ullrich and Klaus Müller-Dethlefs pp 9188–9195 DOI: 10.1021/jp014684o Supporting Info

Normal Vibrational Mode Analysis and Assignment of Benzimidazole by ab Initio and Density Functional Calculations and Polarized Infrared and Raman Spectroscopy M. A. Morsy, M. A. Al-Khaldi, and A. Suwaiyan pp 9196–9203 DOI: 10.1021/jp0256948 Supporting Info

Analysis of Gas-Phase Clusters Made from Laser-Vaporized Icosahedral Al−Pd−Mn J. A. Barrow, D. J. Sordelet, M. F. Besser, C. J. Jenks, and P. A. ThielE. F. Rexer and S. J. Riley pp 9204–9208 DOI: 10.1021/jp025662k

The Effect of Pressure and of Controlled Stretch on the Luminescent Properties of 9,10-Bis(phenylethynyl) Anthracene A. Zhu, J. O. White, and H. G. Drickamer pp 9209–9212 DOI: 10.1021/jp020726c

Matrix Infrared Spectra and DFT Calculations of the Reactive MHx (x = 1, 2, and 3), (H2)MH2, MH2+, and MH4- (M = Sc, Y, and La) Species Xuefeng Wang, George V. Chertihin, and Lester Andrews pp 9213–9225 DOI: 10.1021/jp026166z

Uptake and Reaction of ClONO2 on Water Ice and HCl Trihydrate at Low Temperatures J. Harnett, S. Haq, and A. Hodgson pp 9226–9232 DOI: 10.1021/jp020756f

A Shock Tube Study of the Product Branching Ratio of the NH2 + NO Reaction at High Temperatures Soonho Song, Ronald K. Hanson, Craig T. Bowman, and David M. Golden pp 9233–9235 DOI: 10.1021/jp020943d

Photochromism of 2H-Naphtho[1,2-b]pyrans:  A Spectroscopic Investigation Steffen Jockusch, Nicholas J. Turro, and Forrest R. Blackburn pp 9236–9241 DOI: 10.1021/jp020962n

Photophysical Properties of Homometallic Ruthenium(II) and Osmium(II) Complexes with a Bis(dipyridophenazine) Bridging Ligand. From Pico- to Microsecond Time Resolution Mara Staffilani, Peter Belser, František Hartl, Cornelis J. Kleverlaan, and Luisa De Cola pp 9242–9250 DOI: 10.1021/jp026002i

Spectral, Kinetics, and Theoretical Studies of Radical Cations Derived from Thioanisole and Its Carboxylic Derivative Anna Korzeniowska-Sobczuk, Gordon L. Hug, Ian Carmichael, and Krzysztof Bobrowski pp 9251–9260 DOI: 10.1021/jp021039o

Thionyl Fluoride from Sulfur Hexafluoride Corona Discharge Decomposition:  Gas-Phase Chemistry of [SOF2]H+ Ions Federico Pepi, Andreina Ricci, Marco Di Stefano, Marzio Rosi, and Giuseppe D'Arcangelo pp 9261–9266 DOI: 10.1021/jp021074v

From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients Stephen J. Klippenstein and James A. Miller pp 9267–9277 DOI: 10.1021/jp021175t

Isomerization of Dihydrobenzofuran and Isodihydrobenzofuran. Quantum Chemical and Kinetics Calculations Faina Dubnikova and Assa Lifshitz pp 9278–9283 DOI: 10.1021/jp0213396

Theoretical Study on the Rearrangement between the Isomers of C60X (X = O and S) Xiufang Xu, Zhenfeng Shang, Guichang Wang, Zunsheng Cai, Yinming Pan, and Xuezhuang Zhao pp 9284–9289 DOI: 10.1021/jp0203550

Anharmonic Force Field and Vibrational Spectra of Perfluoromethanimine CF2NF Philippe Carbonniere, Didier Begue, and Claude Pouchan pp 9290–9293 DOI: 10.1021/jp021321v

Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120 Robert J. CaveKieron Burke and Edward W. Castner, Jr. pp 9294–9305 DOI: 10.1021/jp026071x Supporting Info

Gas-Phase Chemistry of Ethyl and Vinyl Amines, Phosphines, and Arsines:  A DFT Study of the Structure and Stability of Their Cu+ Complexes L. Galiano, M. Alcamí, O. Mó, and M. Yáñez pp 9306–9312 DOI: 10.1021/jp026386c

199Hg Shielding Tensor in Methylmercury Halides:  NMR Experiments and ZORA DFT Calculations Jukka Jokisaari and Sami JärvinenJochen Autschbach and Tom Ziegler pp 9313–9318 DOI: 10.1021/jp025797q

Unnatural Covalent DNA Base Pairing:  Quantum Chemical Study Eugene S. Kryachko and Minh Tho Nguyen pp 9319–9324 DOI: 10.1021/jp020810s

Ab Initio Study of the Structural, Energetic, Bonding, and IR Spectroscopic Properties of Complexes with Dihydrogen Bonds Ibon Alkorta and José ElgueroOtilia Mó and Manuel YáñezJanet E. Del Bene pp 9325–9330 DOI: 10.1021/jp021159w

One-Bond (1dJH-H) and Three-Bond (3dJX-M) Spin−Spin Coupling Constants Across X−H···H−M Dihydrogen Bonds Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Ibon Alkorta, José Elguero, Otilia Mó, and Manuel Yáñez pp 9331–9337 DOI: 10.1021/jp021160v

Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN Wazir-ul H. Ansari and António J. C. Varandas pp 9338–9344 DOI: 10.1021/jp021209x

Energetics of the Radical Ions of the AT and AU Base Pairs:  A Density Functional Theory (DFT) Study Xifeng Li, Zhongli Cai, and M. D. Sevilla pp 9345–9351 DOI: 10.1021/jp021322n Supporting Info

Hydrogen Peroxide Production in the Radiolysis of Water with High Radical Scavenger Concentrations Akihiro Hiroki, Simon M. Pimblott, and Jay A. LaVerne pp 9352–9358 DOI: 10.1021/jp0207578

Reactions between Glycolic Acid and Cu+ in the Gas Phase. An Experimental and Theoretical Study Laurence Boutreau, Pierre Toulhoat, and Jeanine TortajadaAlberto Luna, Otilia Mó, and Manuel Yáñez pp 9359–9368 DOI: 10.1021/jp026378w Supporting Info

Issue 41

Multiphoton Intrapulse Interference. 1. Control of Multiphoton Processes in Condensed Phases Katherine A. Walowicz, Igor Pastirk, Vadim V. Lozovoy, and Marcos Dantus pp 9369–9373 DOI: 10.1021/jp0258964

Solvation and Ionization Stages of HCl on Ice Nanocrystals Victoria BuchJoanna SadlejNevin Aytemiz-UrasJ. Paul Devlin pp 9374–9389 DOI: 10.1021/jp021539h Supporting Info

Efficiency of Charge Transport in a Polypeptide Chain:  The Hydrated System Sheh-Yi Sheu, Dah-Yen Yang, H. L. Selzle, and E. W. Schlag pp 9390–9396 DOI: 10.1021/jp020799w

Investigation of Short-Time Isomerization Dynamics in p-Nitroazobenzene from Resonance Raman Intensity Analysis Nandita Biswas, Becky Abraham, and Siva Umapathy pp 9397–9406 DOI: 10.1021/jp0108162

Solvatochromism and Solvation Dynamics of Structurally Related Cyanine Dyes Anchi Yu, Catherine A. Tolbert, Darcie A. Farrow, and David M. Jonas pp 9407–9419 DOI: 10.1021/jp0205867

Effects of Track Structure on the Ion Radiolysis of the Fricke Dosimeter Simon M. Pimblott and Jay A. LaVerne pp 9420–9427 DOI: 10.1021/jp020830u

Hydrogen Bond Breaking and Reformation in Alcohol Oligomers Following Vibrational Relaxation of a Non-Hydrogen-Bond Donating Hydroxyl Stretch K. J. Gaffney, I. R. Piletic, and M. D. Fayer pp 9428–9435 DOI: 10.1021/jp021170w

Conformational Change in Azobenzene in Photoisomerization Process Studied with Chirp-Controlled sub-10-fs Pulses Takashi Saito and Takayoshi Kobayashi pp 9436–9441 DOI: 10.1021/jp0261408

Molecular Recognition Kinetics of Leucine and Glycyl-Leucine by β-Cyclodextrin in Aqueous Solution in Terms of Ultrasonic Relaxation Takanori Fukahori, Takaho Ugawa, and Sadakatsu Nishikawa pp 9442–9445 DOI: 10.1021/jp021344+

Direction Dynamics Study of the Hydrogen Abstraction Reaction CH2O + NH2 → CHO + NH3 Qian Shu Li and Rui Hua Lü pp 9446–9450 DOI: 10.1021/jp026560x Supporting Info

A New Way for IVR Induced by Fast Internal Motion As Revealed by a Jet-Cooled Spectrum of Cyclopentene L. Lespade and D. CavagnatP. Asselin pp 9451–9459 DOI: 10.1021/jp021514i

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H1 Monohydrogenated Cyclopentene D. Cavagnat, L. Lespade, and N. Lacome pp 9460–9462 DOI: 10.1021/jp021549i

Resonance Raman Spectrum of all-trans-Spheroidene. DFT Analysis and Isotope Labeling A. M. Dokter, M. C. van Hemert, C. M. In ‘t Velt, K. van der Hoef, J. Lugtenburg, H. A. Frank, and E. J. J. Groenen pp 9463–9469 DOI: 10.1021/jp026164e Supporting Info

Relative Orientation of Quadrupole Tensors from High-Resolution NMR of Powdered Solids Nicholas G. Dowell, Sharon E. Ashbrook, and Stephen Wimperis pp 9470–9478 DOI: 10.1021/jp021315z

Resonance Raman Evidence for Multistate Contributions to the Lowest Optical Transitions of Azulenic−Thiobarbituric Acid Donor−Acceptor Chromophores Weinan Leng, C. H. Wang, Alfred E. Asato, and Anne Myers Kelley pp 9479–9484 DOI: 10.1021/jp026263s

Fenton Degradation of Malachite Green Catalyzed by Aromatic Additives Feng Chen, Wanhong Ma, Jianjun He, and Jincai Zhao pp 9485–9490 DOI: 10.1021/jp0144350

Spectroscopy of Hydrothermal Reactions 20:  Experimental and DFT Computational Comparison of Decarboxylation of Dicarboxylic Acids Connected by Single, Double, and Triple Bonds Jun Li and Thomas B. Brill pp 9491–9498 DOI: 10.1021/jp020528l

Reaction of CH with NO2 Studied by Time-Resolved FTIR Spectroscopy Li Ren and Fanao Kong pp 9499–9501 DOI: 10.1021/jp0204408

Kinetic Analysis and Solvent Effects in the Carbonylation of RuCl3·3H2O Rina Tannenbaum pp 9502–9505 DOI: 10.1021/jp026187t

Chemical Structures from the Analysis of Domain-Averaged Fermi Holes. Hypervalence and the Nature of Bonding in Isocoordinated Molecules SF6 and CLi6 Robert PonecXavier Gironés pp 9506–9511 DOI: 10.1021/jp026188l

Controlled Alcohol−Ketone Interconversion by Dihydrogen Transfer:  An ab Initio Study of the Methanol−Formaldehyde Complex Yisroel Brumer and Moshe ShapiroPaul BrumerKim K. Baldridge pp 9512–9519 DOI: 10.1021/jp020689p

Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid:  A Quantum Mechanical Approach Annia Galano, J. Raúl Alvarez-Idaboy, Ma. Esther Ruiz-Santoyo, and Annik Vivier-Bunge pp 9520–9528 DOI: 10.1021/jp020297i

Many-Body Effects in Combined Quantum Mechanical/Molecular Mechanical Simulations of the Hydrated Manganous Ion Hannes H. Loeffler, Jorge Iglesias Yagüe, and Bernd M. Rode pp 9529–9532 DOI: 10.1021/jp020443k

Lithium−Benzene Sandwich Compounds:  A Quantum Chemical Study James M. Vollmer, Anil K. Kandalam, and Larry A. Curtiss pp 9533–9537 DOI: 10.1021/jp020822d

Theoretical Studies of the N6 Potential Energy Surface Qian Shu Li and Yong Dong Liu pp 9538–9542 DOI: 10.1021/jp0258917

Determination of Ligand-Field Parameters and f-Electronic Structures of Hetero-Dinuclear Phthalocyanine Complexes with a Diamagnetic Yttrium(III) and a Paramagnetic Trivalent Lanthanide Ion Naoto Ishikawa, Tomochika Iino, and Youkoh Kaizu pp 9543–9550 DOI: 10.1021/jp0209244

2A‘ and 2A‘ ‘ Energy Surfaces for the Sc + CO2 → ScO + CO Reaction Imre Pápai and Gábor SchubertYacine Hannachi and Joëlle Mascetti pp 9551–9557 DOI: 10.1021/jp025918m

Ab Initio and Topological Study of Interactions between SiH4-nXn (n = 0−3, X = F and Cl) and BH3 Shao-Wen Hu and Xiang-Yun Wang pp 9558–9562 DOI: 10.1021/jp0260292

A Theoretical Study of Oxygen Atom Transfer Reactions from Oxiranes to Heavy Carbenes Ming-Der Su pp 9563–9568 DOI: 10.1021/jp021176l

Linear Ni(I) Complex in cis-[Ni(CN)4Cl2]5- Cluster A. A. Leitão, N. V. Vugman, and C. E. Bielschowsky pp 9569–9572 DOI: 10.1021/jp0212803

Comprehensive Experimental and Theoretical Study into the Complete Valence Electronic Structure of Norbornadiene H. Mackenzie-Ross, M. J. Brunger, F. Wang, W. Adcock, T. Maddern, L. Campbell, W. R. Newell, I. E. McCarthy, E. Weigold, B. Appelbe, and D. A. Winkler pp 9573–9581 DOI: 10.1021/jp021338d Supporting Info

Associations of Lithium Alkyl Dicarbonates through O···Li···O Interactions Yixuan Wang and Perla B. Balbuena pp 9582–9594 DOI: 10.1021/jp026329j

Ab Initio Potential Energy Surface and Vibrational−Rotational Energy Levels of X2Σ+ CaOH Jacek KoputKirk A. Peterson pp 9595–9599 DOI: 10.1021/jp026283u

Theoretical Study of the Gas Phase Sc + (NO, O2) → ScO + (N, O) Reactions Kyoung Hoon Kim and Yoon Sup LeeDongwook Kim and Kwang S. KimGwang-Hi Jeung pp 9600–9605 DOI: 10.1021/jp021915y

Studies of Osmotic and Activity Coefficients in Aqueous and CCl4 Solutions of 18-Crown-6 at 25 °C Kesharsingh Patil, Rajesh Pawar, and Dilip Dagade pp 9606–9611 DOI: 10.1021/jp020839w

Solution X-ray Absorption Fine Structure Study of the Eu2+ and Sr2+ Ions:  Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers Gilles Moreau, Rosario Scopelliti, Lothar Helm, Juris Purans, and André E. Merbach pp 9612–9622 DOI: 10.1021/jp026061w Supporting Info

Issue 42

A Renaissance Man in Ion Chemistry - A Tribute to Jesse (Jack) Beauchamp pp 9623–9624 DOI: 10.1021/jp021741k

Scientific Autobiography of Jack Beauchamp pp 9625–9628 DOI: 10.1021/jp0217942

Graduate Students of Jack Beauchamp† p 9629 DOI: 10.1021/jp0218701

List of Publications of Jack Beauchamp pp 9630–9640 DOI: 10.1021/jp021795u

Heat of Formation of the Hydroperoxyl Radical HOO Via Negative Ion Studies Tanya M. Ramond, Stephen J. Blanksby, Shuji Kato, Veronica M. Bierbaum, Gustavo E. Davico, Rebecca L. Schwartz, W. Carl Lineberger, and G. Barney Ellison pp 9641–9647 DOI: 10.1021/jp014614h Supporting Info

Experimental Determination of Activation Energies for Gas-Phase Ethyl and n-Propyl Cation Transfer Reactions Travis D. Fridgen and Terry B. McMahon pp 9648–9654 DOI: 10.1021/jp013874w

Noncovalent Interactions between Unsolvated Peptides David T. Kaleta and Martin F. Jarrold pp 9655–9664 DOI: 10.1021/jp020227b

The Thermodynamic Basis for Enantiodiscrimination:  Gas-Phase Measurement of the Enthalpy and Entropy of Chiral Amine Recognition by Dimethyldiketopyridino-18-crown-6 Yongjiang Liang, Jerald S. Bradshaw, and David V. Dearden pp 9665–9671 DOI: 10.1021/jp025705x

First-Principles Dynamics along the Reaction Path of CH3CH2 + O2 → H2C=CH2 + HOO:  Evidence for Vibronic State Mixing and Neutral Hydrogen Transfer Amity Andersen and Emily A. Carter pp 9672–9685 DOI: 10.1021/jp0206267

Blackbody Infrared Radiative Dissociation of Partially Solvated Tris(2,2‘-bipyridine)ruthenium(II) Complex Ions Stanley M. StevensJr., Robert C. Dunbar, William D. Price, Marcelo Sena, Clifford H. Watson, Linda S. Nichols, Jose M. Riveros, David E. Richardson, and John R. Eyler pp 9686–9694 DOI: 10.1021/jp025860b

Fragmentation Reactions of a2 Ions Derived From Deprotonated Dipeptides - A Synergy Between Experiment and Theory Gregory A. Chass, Christopher N. J. Marai, Alex G. Harrison, and Imre G. Csizmadia pp 9695–9704 DOI: 10.1021/jp0208891 Supporting Info

Periodic Trends in Reactions of Benzene Clusters of Transition Metal Cations, M(C6H6)1,2+, with Molecular Oxygen Doina Caraiman and Diethard K. Bohme pp 9705–9717 DOI: 10.1021/jp0208900

The Influence of Substituents on Cation−π Interactions. 4. Absolute Binding Energies of Alkali Metal Cation−Phenol Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies, R. Amunugama and M. T. Rodgers pp 9718–9728 DOI: 10.1021/jp0211584 Supporting Info

Study of the Dissociation of CH3SCH3+ by Collisional Activation:  Evidence of Nonstatistical Behavior Y.-J. Chen, P. T. Fenn, Kai-Chung Lau, C. Y. Ng, Chi-Kin Law, and Wai-Kee Li pp 9729–9736 DOI: 10.1021/jp014496y

First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion Chang-Guo Zhan and David A. Dixon pp 9737–9744 DOI: 10.1021/jp014533l Supporting Info

Dissociative Proton Transfer Reactions of H3+, N2H+, and H3O+ with Acyclic, Cyclic, and Aromatic Hydrocarbons and Nitrogen Compounds, and Astrochemical Implications Daniel B. Milligan, Paul F. Wilson, Colin G. Freeman, Michael Meot-Ner (Mautner), and Murray J. McEwan pp 9745–9755 DOI: 10.1021/jp014659i

Photochemical Formation and Reaction of Radical Pairs from NH3−F2 Complexes Isolated in Solid Argon Alexander V. Akimov, Ilia U. Goldschleger, Eugenii Ya. Misochko, and Charles A. Wight pp 9756–9760 DOI: 10.1021/jp0255076

Slow Infrared Laser Dissociation of Molecules in the Rapid Energy Exchange Limit Kolja Paech, Rebecca A. Jockusch, and Evan R. Williams pp 9761–9766 DOI: 10.1021/jp020033w

Charge-Site Effects on the Radical Reactivity of Distonic Ions Christopher J. Petzold, Eric D. Nelson, Harvey A. Lardin, and Hilkka I. Kenttämaa pp 9767–9775 DOI: 10.1021/jp025521i

Product Volatilization as a Probe of the Physics and Chemistry of Latent Image Formation in Chemically Amplified Resists, W. D. Hinsberg, F. A. Houle, G. M. Poliskie, D. Pearson, M. I. Sanchez, and H. Ito pp 9776–9787 DOI: 10.1021/jp0201332

Guided Ion Beam Studies of the Reactions of Ni+, Cu+, and Zn+ with CS2 and COS Chad Rue and P. B. ArmentroutIlona Kretzschmar, Detlef Schröder, and Helmut Schwarz pp 9788–9797 DOI: 10.1021/jp020161k

Effects of Collision and Vibrational Energy on the Reaction of CH3CHO+(ν) with C2D4 Ho-Tae Kim, Jianbo Liu, and Scott L. Anderson pp 9798–9808 DOI: 10.1021/jp0202284

Binding of Transition-Metal Ions to Curved π Surfaces:  Corannulene and Coronene Robert C. Dunbar pp 9809–9819 DOI: 10.1021/jp020313b

Dissociation Kinetics of Energy-Selected (C6H6)2Cr+ Ions:  Benzene−Chromium Neutral and Ionic Bond Energies Yue Li and Tomas Baer pp 9820–9826 DOI: 10.1021/jp020341u

Low-Energy Cs+ Scattering from Water on Pt(111):  A Kinetic Energy Analysis of the Cs+−Water Clusters J. R. Hahn, C. W. Lee, S.-J. Han, R. J. W. E. Lahaye, and H. Kang pp 9827–9831 DOI: 10.1021/jp0203402

On the Relative Stability of Singly Protonated des-Arg1- and des-Arg9-Bradykinins Julia Laskin, Thomas H. Bailey, Eduard V. Denisov, and Jean H. Futrell pp 9832–9836 DOI: 10.1021/jp025604z

Ultrafast Dynamics of Porphyrins in the Condensed Phase:  I. Free Base Tetraphenylporphyrin J. Spencer Baskin, Hua-Zhong Yu, and Ahmed H. Zewail pp 9837–9844 DOI: 10.1021/jp020398g

Ultrafast Dynamics of Porphyrins in the Condensed Phase:  II. Zinc Tetraphenylporphyrin Hua-Zhong Yu, J. Spencer Baskin, and Ahmed H. Zewail pp 9845–9854 DOI: 10.1021/jp0203999

Energetics of the C−Cl Bond in CH3CH(Cl)COOH. Enthalpy of Formation of (S)-(−)-2-Chloropropionic Acid and of the 1-Carboxyethyl Radical, Ana L. C. Lagoa, Hermínio P. Diogo, and Manuel E. Minas da PiedadeLuísa M. P. F. AmaralRita C. Guedes and Benedito J. Costa CabralDmitry V. Kulikov and Sergey P. VerevkinMichael Siedler and Matthias Epple pp 9855–9861 DOI: 10.1021/jp020412p

Theoretical Study of Sc2+, Ti2+, V2+, Cr2+, and Mn2+ Bound to H2 James F. Harrison and Joseph P. Kenny pp 9862–9867 DOI: 10.1021/jp0204612

Conformational Effects on the Ultraviolet Absorption Spectrum of n-Tetrasilane:  Multistate Complete Active Space Second-Order Perturbation Theory Treatment Mari Carmen Piqueras, Manuela Merchán, and Raül CrespoJosef Michl pp 9868–9873 DOI: 10.1021/jp020460+

Uptake of Nitric Acid on Ice at Tropospheric Temperatures:  Implications for Cirrus Clouds Paula K. Hudson, John E. Shilling, and Margaret A. TolbertOwen B. Toon pp 9874–9882 DOI: 10.1021/jp020508j

S−H Bond Dissociation Enthalpies in Thiophenols:  A Time-Resolved Photoacoustic Calorimetry and Quantum Chemistry Study Rui M. Borges dos Santos, Vânia S. F. Muralha, Catarina F. Correia, Rita C. Guedes, Benedito J. Costa Cabral, and José A. Martinho Simões pp 9883–9889 DOI: 10.1021/jp025677i

Electronic Gas-Phase Spectrum of the Pentaacetylene Cation P. Cias, O. Vaizert, A. Denisov, J. Mes, H. Linnartz, and J. P. Maier pp 9890–9892 DOI: 10.1021/jp020558o

Reactions of Vanadium Oxide Cluster Ions with 1,3-Butadiene and Isomers of Butene† R. C. Bell and A. W. Castleman, Jr. pp 9893–9899 DOI: 10.1021/jp020559g

A Combined Experimental and Theoretical Study of Sulfur Oxyfluoride Anion and Neutral Thermochemistry and Reactivity Susan T. Arnold, Thomas M. Miller, and A. A. Viggiano pp 9900–9909 DOI: 10.1021/jp020557w

New Empirical Procedures for Improving ab Initio Energetics Karl K. Irikura pp 9910–9917 DOI: 10.1021/jp025706p Supporting Info

Time-Resolved Photodissociations of Iodotoluene Radical Cations Byungjoo Kim and Seung Koo Shin pp 9918–9924 DOI: 10.1021/jp025703c

The Proton Affinity and Entropy of Protonation of Lysinamide. The Effects of Intramolecular Proton Solvation Robin D. Kinser, Gordon Nicol, and D. P. Ridge pp 9925–9929 DOI: 10.1021/jp020593v

Keto−Enol Isomerization of Gas-Phase 2‘-Methylacetophenone Molecular Ions Probed by High-Temperature Near-Blackbody-Induced Dissociation, Ion−Molecule Reactions, and ab Initio Calculations Tatiana Giroldo and José M. Riveros pp 9930–9938 DOI: 10.1021/jp0205923

Thermochemical Determinations by the Kinetic Method with Direct Entropy Correction Xubin Zheng and R. Graham Cooks pp 9939–9946 DOI: 10.1021/jp020595f Supporting Info

Anchoring the Gas-Phase Acidity Scale Kent M. Ervin and Vincent F. DeTuri pp 9947–9956 DOI: 10.1021/jp020594n Supporting Info

Droplet Evaporation and Discharge Dynamics in Electrospray Ionization James N. Smith, Richard C. Flagan, and J. L. Beauchamp pp 9957–9967 DOI: 10.1021/jp025723e

A Study of the Thermal Decomposition of 2-Azidoethanol and 2-Azidoethyl Acetate by Ultraviolet Photoelectron Spectroscopy and Matrix Isolation Infrared Spectroscopy N. Hooper, L. J. Beeching, J. M. Dyke, A. Morris, and J. S. OgdenA. A. Dias, M. L. Costa, M. T. Barros, M. H. Cabral, and A. M. C. Moutinho pp 9968–9975 DOI: 10.1021/jp020625e

Structural Transitions of Electrosprayed Ubiquitin Ions Stored in an Ion Trap over 10 ms to 30 s Sunnie Myung, Ethan R. Badman, Young Jin Lee, and David E. Clemmer pp 9976–9982 DOI: 10.1021/jp0206368

Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation Samy O. Meroueh, Yanfei Wang, and William L. Hase pp 9983–9992 DOI: 10.1021/jp020664q

Photodissociation Spectra for Size-Selected Sr+(CH3OH)n and Sr+(CH3OD)n Clusters James I. Lee, Jun Qian, David C. Sperry, Anthony J. Midey, Jr., Stephen G. Donnelly, and James M. Farrar pp 9993–9998 DOI: 10.1021/jp020666a

Transferability of the Valence Ionization Intensities of Chemical Functional Groups between Molecules Julia K. Padden Metzker, Nadine E. Gruhn, and Dennis L. Lichtenberger pp 9999–10009 DOI: 10.1021/jp025783k Supporting Info

Isolating the Charge-Transfer Component of the Anionic H Bond Via Spin Suppression of the Intracluster Proton Transfer Reaction in the NO-·H2O Entrance Channel Complex William H. Robertson and Mark A. JohnsonEvgeniy M. Myshakin and Kenneth D. Jordan pp 10010–10014 DOI: 10.1021/jp020891s

Solvation of the Fluoride Anion by Methanol Charlotte A. Corbett, Todd J. Martínez, and James M. Lisy pp 10015–10021 DOI: 10.1021/jp020892k

Gas-Phase Electronic Spectrum of the Tropyl C7H7 Radical T. Pino, F. Güthe, H. Ding, and J. P. Maier pp 10022–10026 DOI: 10.1021/jp020910y

Origin of Bonding Interactions in Cu2+(H2)n Clusters:  An Experimental and Theoretical Investigation Manuel J. Manard, John E. Bushnell, Summer L. Bernstein, and Michael T. Bowers pp 10027–10032 DOI: 10.1021/jp021105m

Resolution of Individual Component Fluorescence Lifetimes from a Mixture of Trapped Ions by Laser-Induced Fluorescence/Ion Cyclotron Resonance Brant Cage, Melinda A. McFarland, Christopher L. Hendrickson, Naresh S. Dalal, and Alan G. Marshall pp 10033–10036 DOI: 10.1021/jp021287k

Rates of Proton Transfer from Carboxylic Acids to Dianions, CO2(CH2)pCO22-, and Their Significance to Observed Negative Charge States of Proteins in the Gas Phase Arthur Blades, Michael Peschke, Udo Verkerk, and Paul Kebarle pp 10037–10042 DOI: 10.1021/jp021326s

The Thermochemistry of Phosphorus Tetrahalide Anions Terry E. Heil, Catherine E. Check, Kim C. Lobring, and Lee S. Sunderlin pp 10043–10048 DOI: 10.1021/jp021386y

Issue 43

Photodissociation of Hydrogen Halide Molecules in Different Cluster Environments Udo Buck pp 10049–10062 DOI: 10.1021/jp0208079

Irradiated Guanine:  A Car-Parrinello Molecular Dynamics Study of Dehydrogenation in the Presence of an OH Radical Christopher J. Mundy, Michael E. Colvin, and Andrew A. Quong pp 10063–10071 DOI: 10.1021/jp0212904

Laser-Initiated Chemical Reactions in Carbon Suspensions Thomas E. McGrath and Gerald J. DieboldDavid M. Bartels and Robert A. Crowell pp 10072–10078 DOI: 10.1021/jp0208135

Photoinduced Energy and Electron Transfer in a Giant Zinc Porphyrin−Bridge−C60 System Toby D. M. Bell, Kenneth P. Ghiggino, Katrina A. Jolliffe, Millagahamada G. Ranasinghe, Steven J. Langford, Michael J. Shephard, and Michael N. Paddon-Row pp 10079–10088 DOI: 10.1021/jp014155k

Radiationless Deactivation Process of 1-Dimethylamino-9-fluorenone Induced by Conformational Relaxation in the Excited State: A New Model Molecule for the TICT Process Akimitsu Morimoto, László Biczók, Tomoyuki Yatsuhashi, Tetsuya Shimada, Shingo Baba, Hiroshi Tachibana, Donald A. Tryk, and Haruo Inoue pp 10089–10095 DOI: 10.1021/jp0203604

Anisotropic 11B and 13C NMR Interaction Tensors in Decamethylcyclopentadienyl Boron Complexes Robert W. Schurko, Ivan Hung, Siri Schauff, Charles L. B. Macdonald, and Alan H. Cowley pp 10096–10107 DOI: 10.1021/jp020800r Supporting Info

Photophysical Characterization of a Series of Platinum(II)-Containing Phenyl−Ethynyl Oligomers Joy E. Rogers, Thomas M. Cooper, Paul A. Fleitz, Douglas J. Glass, and Daniel G. McLean pp 10108–10115 DOI: 10.1021/jp021263d

Torsion Energy Profiles and Force Fields Derived from Ab Initio Calculations for Simulations of Hydrocarbon−Fluorocarbon Diblocks and Perfluoroalkylbromides Agílio A. H. Pádua pp 10116–10123 DOI: 10.1021/jp025732n

Direct Observation of Weak Hydrogen Bonds in Microsolvated Phenol: Infrared Spectroscopy of OH Stretching Vibrations of Phenol−CO and −CO2 in S0 and D0 Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 10124–10129 DOI: 10.1021/jp0212601

Ab Initio Calculations on PO2 and Anharmonic Franck−Condon Simulations of Its Single-Vibrational-Level Emission Spectra Edmond P. F. Lee, Daniel K. W. Mok, John M. Dyke, and Foo-Tim Chau pp 10130–10138 DOI: 10.1021/jp026202u

Modeling Metastable Ion Time-of-Flight Peaks C. R. Ponciano and E. F. da Silveira pp 10139–10143 DOI: 10.1021/jp0213405

Vibrational Dynamics of the Neutral Naphthalene Molecule from a Tight-Binding Approach Nguyen-Thi Van-Oanh, Pascal Parneix, and Philippe Bréchignac pp 10144–10151 DOI: 10.1021/jp026250e

Noncoincidence Effect of Vibrational Bands of Methanol/CCl4 Mixtures and Its Relation with Concentration-Dependent Liquid Structures Maurizio Musso, Hajime Torii, Paolo Ottaviani, Augustinus Asenbaum, and Maria Grazia Giorgini pp 10152–10161 DOI: 10.1021/jp021440a

High-Temperature Raman Investigation of Concentrated Sulfuric Acid Mixtures:  Measurement of H-Bond ΔH Values between H3O+ or H5O2+ and HSO4- G. E. Walrafen, W.-H. Yang, and Y. C. Chu pp 10162–10173 DOI: 10.1021/jp021436z

Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States:  Effect of Fermi Resonances on Spectra and Dynamics Dingguo Xu, Daiqian Xie, and Hua Guo pp 10174–10183 DOI: 10.1021/jp021442v

Transient and Stable Silver Clusters Induced by Radiolysis in Methanol M. Mostafavi, G. R. Dey, L. François, and J. Belloni pp 10184–10194 DOI: 10.1021/jp014257a

Photochemistry of Bromine-Containing Fluorinated Alkenes:  Reactivity toward OH and UV Spectra Vladimir L. Orkin, Florent Louis, Robert E. Huie, and Michael J. Kurylo pp 10195–10199 DOI: 10.1021/jp014436s Supporting Info

Electron Attachment and Detachment:  Cyclooctatetraene Thomas M. Miller and A. A. ViggianoAmy E. Stevens Miller pp 10200–10204 DOI: 10.1021/jp0205214

Signal Processing by Simple Chemical Systems Michael Samoilov, Adam Arkin, and John Ross pp 10205–10221 DOI: 10.1021/jp025846z

Picosecond Dynamics of the Photoreduction of 4,4‘-Bipyridine by 1,4-Diazabicyclo[2.2.2]octane in Water Laurent Boilet, Guy Buntinx, Christophe Lefumeux, and Olivier Poizat pp 10222–10230 DOI: 10.1021/jp020882j

Experimental and Theoretical Studies of the Rate Coefficients of the Reaction O(3P) + HCl at High Temperatures Chih-Chang Hsiao and Yuan-Pern LeeNiann S. WangJ. H. Wang and M. C. Lin pp 10231–10237 DOI: 10.1021/jp020916n

Laboratory Evidence for Surface Nucleation of Solid Polar Stratospheric Cloud Particles A. Tabazadeh, Y. S. Djikaev, P. Hamill, and H. Reiss pp 10238–10246 DOI: 10.1021/jp021045k

Thermodynamic Conditions for the Surface-Stimulated Crystallization of Atmospheric Droplets Y. S. Djikaev, A. Tabazadeh, P. Hamill, and H. Reiss pp 10247–10253 DOI: 10.1021/jp021044s

Photoinduced Electron Transfer between C60-Pendant Calixarene and Captured Electron Donor:  Improvement of Electron-Transfer Efficiency by Applying Host−Guest Chemistry Toshifumi Konishi, Atsushi Ikeda, Takanori Kishida, Brian Schou Rasmussen, Mamoru Fujitsuka, Osamu Ito, and Seiji Shinkai pp 10254–10260 DOI: 10.1021/jp021305y

Generation, Reactions, and Kinetics of Di(naphthyl)carbenes:  Effects of the Methyl Group Tomoki Koshiyama, Katsuyuki Hirai, and Hideo Tomioka pp 10261–10274 DOI: 10.1021/jp026410m

Phase Diagram of the Nitric Acid/Water System:  Implications for Polar Stratospheric Clouds Keith D. Beyer and Anne R. Hansen pp 10275–10284 DOI: 10.1021/jp025535o

Analysis of Absorption Spectra of Zinc Porphyrin, Zinc meso-Tetraphenylporphyrin, and Halogenated Derivatives Kiet A. Nguyen, Paul N. Day, and Ruth PachterSergei TretiakV. Chernyak and Shaul Mukamel pp 10285–10293 DOI: 10.1021/jp020053y Supporting Info

An Experimental and Computational Study of Solvent Effects in Toluene Chlorination Mang Zhang and Carl R. F. Lund pp 10294–10301 DOI: 10.1021/jp0203651

Ab Initio Study of the Mechanism and Thermochemistry of the Atmospheric Reaction NO + O3 → NO2 + O2 Julio Peiró-García and Ignacio Nebot-Gil pp 10302–10310 DOI: 10.1021/jp020422q Supporting Info

A Density Functional Theory Approach to the Development of Q−e Parameters for the Prediction of Reactivity in Free-Radical Copolymerizations Chang-Guo Zhan and David A. Dixon pp 10311–10325 DOI: 10.1021/jp020497u Supporting Info

A Model Potential Approach to Charge Resonance Phenomena in Aromatic Cluster Ions Benjamin Bouvier, Valérie Brenner, Philippe Millié, and Jean-Maïk Soudan pp 10326–10341 DOI: 10.1021/jp025794d

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM3 Method Eduardo García-Sánchez, Antonio Martínez-Richa, José Antonio Villegas-Gasca, Luis Humberto Mendoza-Huizar, and Alejandro Gil-Villegas pp 10342–10349 DOI: 10.1021/jp021453o

Experimental and Theoretical Dissection of Sodium Cation/Glycine Interactions R. M. Moision and P. B. Armentrout pp 10350–10362 DOI: 10.1021/jp0216373 Supporting Info

Quantum Chemical Calculations of Cadmium Chemical Shifts in Inorganic Complexes Srikanth Kidambi and A. Ramamoorthy pp 10363–10369 DOI: 10.1021/jp0265891

New Criterion on the Aromaticity of Six-Membered Rings Shogo Sakai pp 10370–10373 DOI: 10.1021/jp021373k

A Spin Polarization Transfer Approach to Intermolecular Interactions between Hydrocarbon Aromatic Compounds and Free Radicals Aileen Lozsán, Pedro Nieto, Sócrates Acevedo, and Vladimiro Mujica pp 10374–10379 DOI: 10.1021/jp014003p

Response Properties of Furan Homologues by Time-Dependent Density Functional Theory Wolfgang Hieringer, Stan J. A. van Gisbergen, and Evert Jan Baerends pp 10380–10390 DOI: 10.1021/jp0208485

Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+ Li Jie Wang and Paul G. Mezey pp 10391–10395 DOI: 10.1021/jp020913a

Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters Teobald Kupka, Branko Ruscic, and Robert E. Botto pp 10396–10407 DOI: 10.1021/jp020987m Supporting Info

SiC2P:  A Promising Molecule with Two Stable Cyclic Isomers Guang-hui Chen, Yi-hong Ding, Xu-ri Huang, Hong-xing Zhang, Ze-sheng Li, and Chia-chung Sun pp 10408–10414 DOI: 10.1021/jp0211234 Supporting Info

Water-Assisted Isomerization from Linear Propargylium (H2CCCH+) to Cyclopropenylium (c-C3H3+) Gui-xia Liu, Ze-sheng Li, Yi-hong Ding, Qiang Fu, Xu-ri Huang, Chia-chung Sun, and Au-chin Tang pp 10415–10422 DOI: 10.1021/jp0212085

Density Functional Molecular Study on the Full Conformational Space of the S-4-(2-Hydroxypropoxy)carbazol Fragment of Carvedilol (1-(9H−Carbazol-4-yloxy)-3- [2-(2-methoxyphenoxy)ethylamino]-2-propanol) in Vacuum and in Different Solvent Media David R. P. Almeida, Luca F. Pisterzi, Gregory A. Chass, Ladislaus L. Torday, Andras Varro, Julius Gy. Papp, and Imre G. Csizmadia pp 10423–10436 DOI: 10.1021/jp021253c

Reinvestigation of the Gas-Phase Structure of RDX Using Density Functional Theory Predictions of Electron-Scattering Intensities Theodore VladimiroffBetsy M. Rice pp 10437–10443 DOI: 10.1021/jp021450b Supporting Info

Computational Study of the Effect of the Imidazole Ring Orientation on the EPR Parameters for Vanadyl−Imidazole Complexes Alexander C. Saladino and Sarah C. Larsen pp 10444–10451 DOI: 10.1021/jp0215163 Supporting Info

An IR Study of Hydrogen Bonding in Liquid and Supercritical Alcohols Stephen J. Barlow, Galina V. Bondarenko, Yuri E. Gorbaty, Toshio Yamaguchi, and Martyn Poliakoff pp 10452–10460 DOI: 10.1021/jp0135095

Measurement of the Dimerization Equilibrium Constants of Enantiomers Renato BaciocchiGianmarco Zenoni, Massimiliano Valentini, Marco Mazzotti, and Massimo Morbidelli pp 10461–10469 DOI: 10.1021/jp020352n

The Formation of the Neutral Isomers NCCCCO and CCC(O)CN in the Gas Phase from Ionic Precursors:  a Joint Experimental and Theoretical Study Suresh Dua, Salvatore Peppe, and John H. Bowie pp 10470–10476 DOI: 10.1021/jp020524g Supporting Info

Issue 44

New Strategy for Optimal Control of Femtosecond Pump−Dump Processes Roland Mitrić, Michael Hartmann, Jiří Pittner, and Vlasta Bonaić-Koutecký pp 10477–10481 DOI: 10.1021/jp021754y

Infrared Spectroscopy of Ni+(C2H2)n Complexes:  Evidence for Intracluster Cyclization Reactions R. S. Walters, T. D. Jaeger, and M. A. Duncan pp 10482–10487 DOI: 10.1021/jp026506g

Direct Observation of OH Formation and Luminescent Emission from Photoexcited Acetaldoxime Pradyot K. Chowdhury pp 10488–10493 DOI: 10.1021/jp026309h

Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation Martin J. Paterson, Patricia A. Hunt, and Michael A. RobbOhgi Takahashi pp 10494–10504 DOI: 10.1021/jp026394t Supporting Info

Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study Michael Bühl pp 10505–10509 DOI: 10.1021/jp026441h

Conformational Analysis Using Infrared and Vibrational Circular Dichroism Spectroscopies:  The Chiral Cyclic Sulfoxides 1-Thiochroman-4-one S-Oxide, 1-Thiaindan S-Oxide and 1-Thiochroman S-Oxide F. J. Devlin and P. J. StephensP. Scafato, S. Superchi, and C. Rosini pp 10510–10524 DOI: 10.1021/jp021225u Supporting Info

Vibrational Spectrum and Structure of the Fe2CO Molecule. An Infrared Matrix Isolation and Density Functional Theory Study Benoît Tremblay, Gennady Gutsev, Laurent Manceron, and Lester Andrews pp 10525–10531 DOI: 10.1021/jp026573a

Kinetics of Reactions of Cl Atoms with Methane and Chlorinated Methanes Mikhail G. Bryukov, Irene R. Slagle, and Vadim D. Knyazev pp 10532–10542 DOI: 10.1021/jp0257909 Supporting Info

The Nucleation and Freezing of Dilute Nitric Acid Aerosols D. B. Dickens and J. J. Sloan pp 10543–10549 DOI: 10.1021/jp0259566

Reaction of the Butadiene Cation with Ethylene in the Gas Phase Haiqing Hu and Paul G. Wenthold pp 10550–10553 DOI: 10.1021/jp0265135

On Conformation and Hydrogen Bonding in Vigabatrin Amino Acid Molecule N. Sadlej-Sosnowska, J. Cz. Dobrowolski, W. P. Ozimiński, and A. P. Mazurek pp 10554–10562 DOI: 10.1021/jp0144496 Supporting Info

Gas-Phase Reactivity of Cu+ and Ag+ with Glycerol:  an Experimental and Theoretical Study Laurence Boutreau, Emmanuelle Léon, Luis Rodríguez-Santiago, Pierre Toulhoat, Otilia Mó, and Jeanine Tortajada pp 10563–10577 DOI: 10.1021/jp020092+

Theoretical Study of the Rate Constants and Kinetic Isotope Effects of the 1,2-Hydrogen-Atom Shift of Methoxyl and Benzyloxyl Radicals Assisted by Water Antonio Fernández-Ramos and Marek Z. Zgierski pp 10578–10583 DOI: 10.1021/jp020917f

Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti3+, Cr3+, and Co3+ Chinapong Kritayakornupong, Jorge Iglesias Yagüe, and Bernd M. Rode pp 10584–10589 DOI: 10.1021/jp020997n

Density Functional Theory Studies on Radical Ions of Selected Polychlorinated Biphenyls Sundaram Arulmozhiraja, Toshihiro Fujii, and Masatoshi Morita pp 10590–10595 DOI: 10.1021/jp021014p Supporting Info

Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers Geoffrey R. Hutchison, Mark A. Ratner, and Tobin J. Marks pp 10596–10605 DOI: 10.1021/jp025999m

Binding Energies and Three Body Potentials of He3 and Ne3:  A Hierarchical Approach toward the Basis Set and Correlation Limit Soon Bum Huh and Jae Shin Lee pp 10606–10612 DOI: 10.1021/jp021124w

Pyrrole-2-carboxylic Acid and Its Dimers:  Molecular Structures and Vibrational Spectrum Alina T. Dubis, Sławomir J. Grabowski, Dorota B. Romanowska, Tomasz Misiaszek, and Jerzy Leszczynski pp 10613–10621 DOI: 10.1021/jp0211786

On the Molecular and Electronic Structure of Spiroketones and Half-Molecule Models V. GalassoJ. Bogdanov and P. MaslakD. JonesA. Modelli pp 10622–10629 DOI: 10.1021/jp021192i

Al3On and Al3On- (n = 1−3) Clusters:  Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges Ana Martínez, Luis E. Sansores, Roberto Salcedo, and Francisco J. TenorioJ. V. Ortiz pp 10630–10635 DOI: 10.1021/jp0213102

First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion Iwona Anusiewicz, Piotr Skurski, and Jack Simons pp 10636–10644 DOI: 10.1021/jp021318b

Ab Initio Study of Selective Fluorescence Quenching of Polycyclic Aromatic Hydrocarbons John V. Goodpaster, James F. Harrison, and Victoria L. McGuffin pp 10645–10654 DOI: 10.1021/jp021454g

Structures of the 1,1-Difluoroethylene and Tetrafluoroethylene Anions Xin-Juan Hou and Ming-Bao Huang pp 10655–10662 DOI: 10.1021/jp021449c

Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique:  Proposal of Flexible Fragments Bella L. Grigorenko, Alexander V. Nemukhin, Igor A. Topol, and Stanley K. Burt pp 10663–10672 DOI: 10.1021/jp026464w

Theoretical Study of the Effect of Hydrogen-Bonding on the Stability and Vibrational Spectrum of Isolated 2,2,2-Trifluoroethanol and Its Molecular Complexes M. L. SenentA. Niño and C. Muñoz-CaroY. G. Smeyers and R. Domínguez-GómezJ. M. Orza pp 10673–10680 DOI: 10.1021/jp026542f

Delocalization Does Not Always Stabilize:  A Quantum Chemical Analysis of α-Substituent Effects on 54 Alkyl and Vinyl Cations Kaj van Alem and Gerrit LodderHan Zuilhof pp 10681–10690 DOI: 10.1021/jp021766j Supporting Info

Energetic and Topological Analyses of Cooperative σH- and πH-Bonding Interactions Igor Vorobyov, M. Cecilia Yappert, and Donald B. DuPré pp 10691–10699 DOI: 10.1021/jp0264580 Supporting Info

Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals:  A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides Gloria A. A. Saracino, Annamaria Tedeschi, Gerardino D'Errico, Roberto Improta, Lorenzo Franco, Marco Ruzzi, Carlo Corvaia, and Vincenzo Barone pp 10700–10706 DOI: 10.1021/jp026492e

Charge Model 3:  A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange Paul Winget, Jason D. Thompson, James D. Xidos, Christopher J. Cramer, and Donald G. Truhlar pp 10707–10717 DOI: 10.1021/jp021917i Supporting Info

The Influence of Chromophore Structure on Intermolecular Interactions. A Study of Selected Rhodamines in Polar Protic and Aprotic Solvents J. L. Dela Cruz and G. J. Blanchard pp 10718–10724 DOI: 10.1021/jp0260806

Aggregation of Copper(II) Tetrasulfonated Phthalocyanine in Aqueous Salt Solutions Philip J. Camp, Anita C. Jones, Robert K. Neely, and Neil M. Speirs pp 10725–10732 DOI: 10.1021/jp026551o

Issue 45

Biography of R. Stephen Berry pp 10733–10734 DOI: 10.1021/jp0219552

Evolution:  Science and Scientist R. Stephen Berry pp 10735–10738 DOI: 10.1021/jp022009o

List of Graduate Students/Senior Collaborators for R. Stephen Berry p 10739 DOI: 10.1021/jp022011f

Curriculum Vita of R. Stephen Berry pp 10740–10741 DOI: 10.1021/jp022010n

Bibliography of R. Stephen Berry pp 10742–10754 DOI: 10.1021/jp022086j

Different Real and Imaginary Components of the Resonant Third-Order Polarization Revealed by Optical Heterodyne Detected Transient Grating Spectroscopic Studies of Crystal Violet:  Model and Experiment Qing-Hua Xu, Ying-Zhong Ma, and Graham R. Fleming pp 10755–10763 DOI: 10.1021/jp014714n

Molecular Beam Scattering Experiments on Benzene−Rare Gas Systems:  Probing the Potential Energy Surfaces for the C6H6−He, −Ne, and −Ar Dimers D. CappellettiM. Bartolomei, F. Pirani, and V. Aquilanti pp 10764–10772 DOI: 10.1021/jp0202486

Orthogonal Functions, Discrete Variable Representation, and Generalized Gauss Quadratures B. I. SchneiderNicolai Nygaard pp 10773–10776 DOI: 10.1021/jp025552d

Quasi-Band Electronic Structure of Vn(benzene)n+1 Clusters Ken Miyajima, Kazuhiko Muraoka, Masatomo Hashimoto, Tomokazu Yasuike, Satoshi Yabushita, and Atsushi NakajimaKoji Kaya pp 10777–10781 DOI: 10.1021/jp020494h

Structure, Dissociation Energies, and Harmonic Frequencies of Small Doubly Charged Carbon Clusters Cn2+ (n = 3−9) Sergio Díaz-Tendero, Fernando Martín, and Manuel Alcamí pp 10782–10789 DOI: 10.1021/jp0257956

Numerical Simulations of Electron Tunneling Currents in Water Michael Galperin and Abraham NitzanIlan Benjamin pp 10790–10796 DOI: 10.1021/jp025813j

Bifurcation Analysis of Higher m:n Resonance Spectroscopic Hamiltonian† John F. Svitak, Vivian Tyng, and Michael E. Kellman* pp 10797–10805 DOI: 10.1021/jp0263976

The Quantum Dynamics of a System of Two Polyatomic Fragments Brian Sutcliffe pp 10806–10809 DOI: 10.1021/jp021638v

Population Transfer to a Predissociating Target State Using Pulsed Coherent Excitation:  Sensitivity to Coupling to Background States Vandana Kurkal and Stuart A. Rice pp 10810–10817 DOI: 10.1021/jp0202643

Controlling Terahertz Emission from Quantum Wells Kevin L. Shuford and Jeffrey L. Krause pp 10818–10824 DOI: 10.1021/jp020283c

Reactions of Phosphorus-Containing Species of Importance in the Catalytic Recombination of H + OH:  Quantum Chemical and Kinetic Studies John C. Mackie, George B. Bacskay, and Naomi L. Haworth pp 10825–10830 DOI: 10.1021/jp025727j Supporting Info

Dissociation Channels of the 1-Propenyl Radical and Its Photolytic Precursor cis-1-Bromopropene Melita L. Morton, Johanna L. Miller, and Laurie J. ButlerFei Qi pp 10831–10842 DOI: 10.1021/jp025589y

Femtosecond Photodissociation Dynamics of Excited-State SO2 Eric S. Wisniewski and A. Welford Castleman, Jr. pp 10843–10848 DOI: 10.1021/jp020535+

Vibrational Energy Pooling in CO on NaCl(100):  Simulation and Isotope Effects S. A. Corcelli and J. C. Tully pp 10849–10860 DOI: 10.1021/jp0205012

Energy Partitioning in Collisions of Slow Polyatomic Ions with Surfaces:  Ethanol Molecular Ions on Surfaces Covered by Self-Assembled Monolayers (CF-SAM, CH-SAM, COOH-SAM) Ján Žabka, Zdenek Dolejšek, and Zdenek Herman pp 10861–10869 DOI: 10.1021/jp014715f

Anharmonic Decay of Vibrational States in Helical Peptides, Coils, and One-Dimensional Glasses David M. Leitner pp 10870–10876 DOI: 10.1021/jp0206119

Nuclear Fusion Driven by Coulomb Explosion of Methane Clusters Isidore Last and Joshua Jortner pp 10877–10885 DOI: 10.1021/jp0206121

Energy Landscape of Two-Dimensional Lattice Polymers J. C. Schön pp 10886–10892 DOI: 10.1021/jp020316o

Analyses of Nucleation Rates from Molecular Dynamics Simulations Lawrence S. Bartell pp 10893–10897 DOI: 10.1021/jp020382q

Multibasin Dynamics in Off-Lattice Minimalist Protein Landscapes Yasuhiro Matsunaga, Konstantin S. Kostov, and Tamiki Komatsuzaki pp 10898–10907 DOI: 10.1021/jp025773j

Photophysical Studies of Formic Acid in the Vacuum UV:  Fragmentation, Fluorescence, and Ionization in the 6−23 eV Photon Energy Range Martin Schwell, François Dulieu, Hans-Werner Jochims, Jean-Hugues Fillion, Jean-Louis Lemaire, Helmut Baumgärtel, and Sydney Leach pp 10908–10918 DOI: 10.1021/jp020809t

Magnesium Clusters:  Structural and Electronic Properties and the Size-Induced Nonmetal-to-Metal Transition Julius Jellinek and Paulo H. Acioli pp 10919–10925 DOI: 10.1021/jp020887g

Finite-Time Thermodynamics:  Limiting Possibilities of Irreversible Separation Processes Anatoliy M. Tsirlin, Vladimir Kazakov, and Dmitrii V. Zubov pp 10926–10936 DOI: 10.1021/jp025524v

Hydrogen Bond Rearrangements and Interconversions of H+(CH3OH)4H2O Cluster Isomers J. C. Jiang, C. Chaudhuri, Y. T. Lee, and H.-C. Chang pp 10937–10944 DOI: 10.1021/jp020537u

A Dynamical Propensity Rule for Transitions in Chemical Reactions Tamiki Komatsuzaki and R. Stephen Berry pp 10945–10950 DOI: 10.1021/jp025751x

Determination of Thermodynamic and Stochastic Potentials in Nonequilibrium Systems from Macroscopic Measurements John Ross, Katharine L. C. Hunt, and Marcel O. Vlad pp 10951–10960 DOI: 10.1021/jp020736d

Optimal Behavior of Consecutive Chemical Reactions ABC Thor A. Bak, Peter Salamon, and Bjarne Andresen pp 10961–10964 DOI: 10.1021/jp021800u

Dissociation Channels of the 1-Propenyl Radical and Its Photolytic Precursor cis-1-Bromopropene, Johanna L. Miller, Melita L. Morton, Laurie J. Butler, Fei Qi, Maria J. Krisch, and Jinian Shu pp 10965–10967 DOI: 10.1021/jp026919h

Supersonic Jet Studies on the Photophysics of Substituted Benzenes and Naphthalenes Shuo Jiang and Donald H. Levy: p 10968 DOI: 10.1021/jp022075q

Issue 46

Thermal Fluctuations of the Unusually Symmetric and Stable Superoxide Tetrahydrate Complex:  An ab Initio Molecular Dynamics Study I-Feng W. Kuo and Douglas J. Tobias pp 10969–10976 DOI: 10.1021/jp026873s

A Direct ab Initio Trajectory Study on the Gas-Phase SN2 Reaction OH- + CH3Cl → CH3OH + Cl- Hiroto Tachikawa, Manabu Igarashi, and Teruo Ishibashi pp 10977–10984 DOI: 10.1021/jp0210632

Photoprocesses of Thiacarbocyanine Monomers, Dimers, and Aggregates Bound to Polyanions Tatyana D. Slavnova, Alexander K. Chibisov, and Helmut Görner pp 10985–10990 DOI: 10.1021/jp020210t

Small Reorganization Energy of Intramolecular Electron Transfer in Fullerene-Based Dyads with Short Linkage Kei Ohkubo, Hiroshi Imahori, Jianguo Shao, Zhongping Ou, Karl M. Kadish, Yihui Chen, Gang Zheng, Ravindra K. Pandey, Mamoru Fujitsuka, Osamu Ito, and Shunichi Fukuzumi pp 10991–10998 DOI: 10.1021/jp026603+ Supporting Info

High Overtones of the C−H Stretching Vibrations in Anisole and Thioanisole Cristina Gellini, Laura Moroni, and Maurizio Muniz-Miranda pp 10999–11007 DOI: 10.1021/jp020691g

Vibrational Raman and Raman Optical Activity Spectra of d-Lactic Acid, d-Lactate, and d-Glyceraldehyde:  Ab Initio Calculations Magdalena PeculAntonio RizzoJerzy Leszczynski pp 11008–11016 DOI: 10.1021/jp021030m

Photodissociation of Propylene Sulfide at 193 nm:  A Photofragment Translational Spectroscopy Study with VUV Synchrotron Radiation Fei QiArthur G. Suits pp 11017–11024 DOI: 10.1021/jp026084a

A Gaussian-3 Study of the Photodissociation Channels of Propylene Sulfide Justin Kai-Chi Lau and Wai-Kee LiFei QiArthur G. Suits pp 11025–11028 DOI: 10.1021/jp0213147

Hydrogen-Atom Tunneling of 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone in a Low-Temperature Argon Matrix Studied by FTIR Spectroscopy Nobuyuki Akai, Satoshi Kudoh, Masao Takayanagi, and Munetaka Nakata pp 11029–11033 DOI: 10.1021/jp021136h

Temperature-Independent Rate of Electron-Transfer between a Cobalt(II) and a Ruthenium(III) of Doublet Electronic Configuration Hiroaki Torieda, Akio Yoshimura, Koichi Nozaki, Satomi Sakai, and Takeshi Ohno pp 11034–11044 DOI: 10.1021/jp021257h

Delayed Fluorescence and Phosphorescence from Polyphenylquinoxalines A. Hayer, H. Bässler, B. Falk, and S. Schrader pp 11045–11053 DOI: 10.1021/jp0214110

Investigation of Interporphyrin Charge Resonance of Dihedral Angle Controlled Porphyrin Dimers by Resonance Raman Spectroscopy and MO Approaches Dae Hong Jeong, Sung Moon Jang, In-Wook Hwang, and Dongho KimNaoya Yoshida and Atsuhiro Osuka pp 11054–11063 DOI: 10.1021/jp021439b

Absorption Spectrum of Singlet Oxygen (a1Δg → b1Σg+) in D2O:  Enabling the Test of a Model for the Effect of Solvent on Oxygen's Radiative Transitions Lars Klembt Andersen and Peter R. Ogilby pp 11064–11069 DOI: 10.1021/jp0214763

A New Electronic State of Aniline Observed in the Transient IR Absorption Spectrum from S1 in a Supersonic Jet Takayuki Ebata, Chika Minejima, and Naohiko Mikami pp 11070–11074 DOI: 10.1021/jp021457t

Temperature-Dependent Rate and Equilibrium Constants for Br•(aq) + Br-(aq) ↔ Br2-•(aq) Yong Liu, Andre S. Pimentel, Yasuko Antoku, Brent J. Giles, and John R. Barker pp 11075–11082 DOI: 10.1021/jp0255536

Measurement of Condensed-Phase Reaction Kinetics in the Aerosol Phase Using Single Particle Mass Spectrometry R. Mahadevan, D. Lee, H. Sakurai, and M. R. Zachariah pp 11083–11092 DOI: 10.1021/jp025784c

Kinetics of the NCN Radical Randall E. Baren and John F. Hershberger pp 11093–11097 DOI: 10.1021/jp0208844

Reduction of Substituted Benzenediazonium Salts by Solvated Electrons in Aqueous Neutral Solution Studied by Pulse Radiolysis Kim Daasbjerg and Knud Sehested pp 11098–11106 DOI: 10.1021/jp025900b

Spectroscopy of Hydrothermal Reactions 22. The Effects of Cations on the Decarboxylation Kinetics of Trifluoroacetate, Cyanoacetate, Propiolate, and Malonate Ions Davide Miksa, Jun Li, and Thomas B. Brill pp 11107–11114 DOI: 10.1021/jp020941t

Unusual Temperature Dependence of Proton Transfer. 2. Excited-State Proton Transfer from Photoacids to Water Boiko Cohen, Pavel Leiderman, and Dan Huppert pp 11115–11122 DOI: 10.1021/jp026223o

Effects of Metal Ions Distinguishing between One-Step Hydrogen- and Electron-Transfer Mechanisms for the Radical-Scavenging Reaction of (+)-Catechin Ikuo Nakanishi, Kentaro Miyazaki, Tomokazu Shimada, Kei Ohkubo, Shiro Urano, Nobuo Ikota, Toshihiko Ozawa, Shunichi Fukuzumi, and Kiyoshi Fukuhara pp 11123–11126 DOI: 10.1021/jp026190c

Thermochemical Properties of α-Hydroxy-Alkoxyl Radicals in Aqueous Solution Gábor Merényi, Johan Lind, and Sara Goldstein pp 11127–11129 DOI: 10.1021/jp021478n

Formation and Reaction of Br2•- Radicals in the Ionic Liquid Methyltributylammonium Bis(trifluoromethylsulfonyl)imide and in Other Solvents J. Grodkowski and P. Neta pp 11130–11134 DOI: 10.1021/jp021498p

Rate Coefficients and Products of Ethyl and Vinyl Cross-Radical Reactions Askar FahrDwight C. Tardy pp 11135–11140 DOI: 10.1021/jp021497x

Missing Thermochemical Groups for Large Unsaturated Hydrocarbons:  Contrasting Predictions of G2 and CBS-Q Raman Sumathi and William H. Green Jr. pp 11141–11149 DOI: 10.1021/jp0215320 Supporting Info

Photochemistry of CH2BrCl:  An ab Initio and Dynamical Study Tamás Rozgonyi and Leticia González pp 11150–11161 DOI: 10.1021/jp026877x

The Molecular Structures, Energetics, and Nature of Interactions in Arn-N2H+ (n = 1−12) Complexes Yinghong Sheng, Robert W. Gora, Szczepan Roszak, Malgorzata Kaczorowska, and Jerzy Leszczynski pp 11162–11167 DOI: 10.1021/jp0207984

A Computational Study of the Isomerization of Prolyl Amides As Catalyzed by Intramolecular Hydrogen Bonding Kathryn N. Rankin and Russell J. Boyd pp 11168–11172 DOI: 10.1021/jp020846k Supporting Info

Experimental and Computational Thermochemistry of 2- and 3-Thiophenecarboxylic Acids Manuel Temprado, Maria Victoria Roux, Pilar Jiménez, Juan Z. Dávalos, and Rafael Notario pp 11173–11180 DOI: 10.1021/jp020896p Supporting Info

Reactivity of HNC with Small Hydrocarbon Radicals Simon Petrie pp 11181–11189 DOI: 10.1021/jp025947x

Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters:  NH3(H2O)n, n = 3, 4 Daniel E. Bacelo pp 11190–11196 DOI: 10.1021/jp025954l Supporting Info

Computational Probes into the Basis of Silver Ion Chromatography. II. Silver(I)−Olefin Complexes Jose Kaneti, Louis C. P. M. de Smet, Remko Boom, Han Zuilhof, and Ernst J. R. Sudhölter pp 11197–11204 DOI: 10.1021/jp020994a

Theoretical Study on the Alkaline and Neutral Hydrolysis of Succinimide Derivatives in Deamidation Reactions F. Aylin Konuklar, Viktorya Aviyente, and Manuel F. Ruiz Lopez pp 11205–11214 DOI: 10.1021/jp026153l

Counterion Effects on the Cation−π Interaction between Alkaline Earth Cations and Benzene Yu-Hui Cheng, Lei Liu, Yao Fu, Rong Chen, Xiao-Song Li, and Qing-Xiang Guo pp 11215–11220 DOI: 10.1021/jp020121g

Partially Charged H5O2 as a Chemical Switch:  A Bond Order and Atoms in Molecules Study of Hydrogen Bonding Determined by Surrounding Groups Michael E. Green pp 11221–11226 DOI: 10.1021/jp020945y

A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether, Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted Molecules through Reactivity and Selectivity Profiles Badhin Gómez, Pratim K. Chattaraj, E. Chamorro, R. Contreras, and P. Fuentealba pp 11227–11233 DOI: 10.1021/jp020437o

Theoretical Study of the 67Zn Electric-Field-Gradient Tensors in Zinc(II) Coordination Complexes Ramsey Ida and Gang Wu pp 11234–11239 DOI: 10.1021/jp0212141

Are Hydrogen Bonds Unique among Weak Interactions in Their Ability to Mediate Electronic Coupling? Emily Cukier, Sarah Daniels, Eric Vinson, and Robert J. Cave pp 11240–11247 DOI: 10.1021/jp026230c

Dehalogenation of 5-Halouracils after Low Energy Electron Attachment:  A Density Functional Theory Investigation Xifeng Li, Léon Sanche, and Michael D. Sevilla pp 11248–11253 DOI: 10.1021/jp021669q Supporting Info

Theoretical Study of 9-β-d-Erythrofuranosyladenine and Corresponding Carbocyclic Analogues. Evidence for a Base-Activated Conformational Lock Akin Akda, Cynthia M. Carver, Michael L. McKee, and Stewart W. Schneller pp 11254–11261 DOI: 10.1021/jp021563v Supporting Info

Electron Delocalization in Atomic and Molecular Systems Petar M. Mitrasinovic pp 11262–11270 DOI: 10.1021/jp025980j

Thermochemistry of Chlorine Fluorides ClFn, n = 1−7, and Their Singly Charged Cations and Anions:  A Gaussian-3 and Gaussian-3X Study Chi-Kin Law, Siu-Hung Chien, and Wai-Kee LiYu-San Cheung pp 11271–11276 DOI: 10.1021/jp0210428

Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, and Ingmar Grenthe pp 11277–11282 DOI: 10.1021/jp0260402 Supporting Info

HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes:  A Theoretical Study. I Yosadara Ruiz-Morales pp 11283–11308 DOI: 10.1021/jp021152e

Kinetics and Mechanism of the OH + C6H6 Reaction:  A Detailed Analysis with First-Principles Calculations I. V. Tokmakov and M. C. Lin pp 11309–11326 DOI: 10.1021/jp0211842 Supporting Info

First Principles Examination of the Acetylene−Water Clusters, HCCH−(H2O)x, x = 2, 3, and 4 Demeter Tzeli and Aristides MavridisSotiris S. Xantheas pp 11327–11337 DOI: 10.1021/jp021191q Supporting Info

Interaction of Water Molecules with Cytosine Tautomers:  An Excited-State Quantum Chemical Investigation M. K. Shukla and Jerzy Leszczynski pp 11338–11346 DOI: 10.1021/jp021317j

Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of Substituents and Water Takako KudoMark S. Gordon pp 11347–11353 DOI: 10.1021/jp0214108

A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes Jean-François Guillemoles, Vincenzo Barone, Laurent Joubert, and Carlo Adamo pp 11354–11360 DOI: 10.1021/jp021517v

Valence Bond Modeling of Barriers in the Nonidentity Hydrogen Abstraction Reactions, X‘• + H−X → X‘−H + X• (X‘ ≠ X = CH3, SiH3, GeH3, SnH3, PbH3) Lingchun Song, Wei Wu, Kunming Dong, Philippe C. Hiberty, and Sason Shaik pp 11361–11370 DOI: 10.1021/jp026438y

Many Reactive Fullerenes Tend To Form Stable Metallofullerenes Jun-ichi Aihara pp 11371–11374 DOI: 10.1021/jp021390+

Determination of 13C Chemical Shift Tensors in the Presence of Hydrogen Bonding and 14N Quadrupolar Coupling:  p-Aminosalicylic Acid, Isoniazid, and Pyrazinamide Dewey H. Barich, Jacalyn S. Clawson, Dirk Stueber, Mark Strohmeier, Ronald J. Pugmire, and David M. Grant pp 11375–11379 DOI: 10.1021/jp021604n

Comparative Study on the Interaction of Scandium and Copper Atoms with Small Silicon Clusters Chuanyun Xiao, Ashley Abraham, Reginald Quinn, and Frank HagelbergWilliam A. Lester, Jr. pp 11380–11393 DOI: 10.1021/jp021668y Supporting Info

Comparative Analysis of Packet and Trigger Waves Originating from a Finite Wavelength Instability Vladimir K. Vanag and Irving R. Epstein pp 11394–11399 DOI: 10.1021/jp026081y

Excited-State Properties of the Four Stereoisomers of 1-(9-Anthryl)-4-phenyl-1,3-butadiene:  Evidence of Adiabatic and Diabatic Deactivation Pathways G. Bartocci, E. Marri, and A. Spalletti pp 11400–11407 DOI: 10.1021/jp021404b

Heavy Ion Radiolysis of Liquid Benzene Jay A. LaVerne and M. S. Araos pp 11408–11413 DOI: 10.1021/jp021401z

Biography of G. Wilse Robinson Graham R. Fleming, Steven D. Colson, and Edward L. Quitevis: p 11414 DOI: 10.1021/jp0221338

Issue 47

Photodissociation of Acetaldehyde, CH3CHO → CH4 + CO:  Direct ab Initio Dynamics Study Yuzuru Kurosaki and Keiichi Yokoyama pp 11415–11421 DOI: 10.1021/jp020998f

Water-Induced Quenching of Salicylic Anion Fluorescence Hem C. Joshi, Cees Gooijer, and Gert van der Zwan pp 11422–11430 DOI: 10.1021/jp020442s

Photoinduced Electron Transfer in Squaraine Dyes:  Sensitization of Large Band Gap Semiconductors Martin J. Paterson, Lluís Blancafort, Sarah Wilsey, and Michael A. Robb pp 11431–11439 DOI: 10.1021/jp026418w

Interactions between Molecular Hydrogen and Alkali Halide Ion-Pairs in Neon Matrices Ray L. Sweany, Lan Vuong, and James Bishara pp 11440–11445 DOI: 10.1021/jp020880z

Density Functional Analysis of Anharmonic Contributions to Adenine Matrix Isolation Spectra Simon E. Lappi, William Collier, and Stefan Franzen pp 11446–11455 DOI: 10.1021/jp026017g Supporting Info

Ammonia Activation by Early Transition Metal Atoms (Sc, Ti, and V). Matrix Isolation Infrared Spectroscopic and Density Functional Theory Studies Mohua Chen, Hao Lu, Jian Dong, Lei Miao, and Mingfei Zhou pp 11456–11464 DOI: 10.1021/jp021130s

Dehydrogenation of Simple Hydrocarbons on Platinum Cluster Ions Tetsu Hanmura, Masahiko Ichihashi, and Tamotsu Kondow pp 11465–11469 DOI: 10.1021/jp021275z

One- and Two-Photon Spectroscopy of Donor−Acceptor−Donor Distyrylbenzene Derivatives:  Effect of Cyano Substitution and Distortion from Planarity Stephanie J. K. Pond, Mariacristina Rumi, Michael D. Levin, Timothy C. Parker, David Beljonne, Michael W. Day, Jean-Luc Brédas, Seth R. Marder, and Joseph W. Perry pp 11470–11480 DOI: 10.1021/jp0267104 Supporting Info

Structural and Conformational Properties of 2-Propenylphosphine (Allylphosphine) as Studied by Microwave Spectroscopy Supplemented by Quantum Chemical Calculations Harald Møllendal, Jean Demaison, and Jean-Claude Guillemin pp 11481–11487 DOI: 10.1021/jp0262315 Supporting Info

Temperature Dependence of the Acid Dissociation Constant of the Hydroxyl Radical G. A. Poskrebyshev, P. Neta, and R. E. Huie pp 11488–11491 DOI: 10.1021/jp020239x

Formation and Atmospheric Reactions of 4,5-Dihydro-2-methylfuran Pilar Martin, Ernesto C. Tuazon, Sara M. Aschmann, Janet Arey, and Roger Atkinson pp 11492–11501 DOI: 10.1021/jp021499h

Thermochemical Properties for Small Halogenated Molecules Calculated by the Infinite Basis Extrapolation Method Yannis G. LazarouVassileios C. Papadimitriou, Alexandros V. Prosmitis, and Panos Papagiannakopoulos pp 11502–11517 DOI: 10.1021/jp020010h

Hydrogen Bonding of Phenols or Their Radical Cations with Water or Ammonia:  Substituent Effects and the Influence on Phenol Oxidation Yong Feng, Lei Liu, Ying Fang, and Qing-Xiang Guo pp 11518–11525 DOI: 10.1021/jp021233a

Theoretical Study on the Aromaticity of Benzenes Annelated to Small Rings Shogo Sakai pp 11526–11532 DOI: 10.1021/jp021722a

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function Eduardo Chamorro, Juan C. Santos, Badhin Gómez, Renato Contreras, and Patricio Fuentealba pp 11533–11539 DOI: 10.1021/jp025958q

Stacked Structure of the Glycine Dimer Is More Stable than the Cyclic Planar Geometry with Two O−H···O Hydrogen Bonds:  Concerted Action of Empirical, High-Level Nonempirical ab Initio, and Experimental Studies Jana Chocholoušová, Jaroslav Vacek, Friedrich Huisken, Olav Werhahn, and Pavel Hobza pp 11540–11549 DOI: 10.1021/jp025925a

A Quantitative Structure−Property Relationship Analysis of logP for Disubstituted Benzenes Jian-Wei Zou, Wen-Na Zhao, Zhi-Cai Shang, Mei-Lan Huang, Ming Guo, and Qing-Sen Yu pp 11550–11557 DOI: 10.1021/jp025984o

The Gas-Phase Reaction of Silylene with Acetaldehyde. 2. Theoretical Calculations of Isotope Effects for SiH2 versus SiD2 Addition Rosa BecerraJ. Pat CannadyRobin Walsh pp 11558–11564 DOI: 10.1021/jp021089t

Activities of α-COOH vs γ-COOH in N-Phosphoryl Amino Acids: A Theoretical Study Zhong-Zhou Chen, Yan-Mei Li, Jing Ma, Bo Tan, Satoshi Inagaki, and Yu-Fen Zhao pp 11565–11569 DOI: 10.1021/jp021110q Supporting Info

Reactions of 2-Propanol with Cu+ in the Gas Phase:  A Density Functional Theory Study Mu-Jeng Cheng and Ching-Han HuChen-Sheng Yeh pp 11570–11580 DOI: 10.1021/jp0211335

One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab Initio Electronic Structure Theory Eric J. Bylaska, David A. Dixon, Andrew R. Felmy, and Paul G. Tratnyek pp 11581–11593 DOI: 10.1021/jp021327k Supporting Info

Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122-] (A = B, Al, and Ga) Oleg P. Charkin, Nina M. Klimenko, Damian Moran, Alexander M. Mebel, Dmitry O. Charkin, and Paul v. R. Schleyer pp 11594–11602 DOI: 10.1021/jp021407o Supporting Info

Computational Study of the Reactions of H Atoms with Chlorinated Alkanes. Isodesmic Reactions for Transition States Vadim D. Knyazev pp 11603–11615 DOI: 10.1021/jp026313t Supporting Info

Comparative Study of Identity Proton-Transfer Reactions between Simple Atoms or Groups by VB Methods Wei Wu, Sason Shaik, and William H. Saunders, Jr. pp 11616–11622 DOI: 10.1021/jp021452w Supporting Info

Unimolecular Dissociation of Formyl Halides HXCO → CO + HX (X= F, Cl):  An Ab Initio Direct Classical Trajectory Study Smriti Anand and H. Bernhard Schlegel pp 11623–11629 DOI: 10.1021/jp021495c

Energetics of Concerted Two-Electron Transfer and Metal−Metal Bond Cleavage in Phosphido-Bridged Molybdenum and Tungsten Carbonyl Complexes Darrell Uhrhammer and Franklin A. Schultz pp 11630–11636 DOI: 10.1021/jp021557z

Density Functional Theory Study of Alkali Metal−Noble Metal Diatomic Molecules G. S.-M. Tong and A. S.-C. Cheung pp 11637–11643 DOI: 10.1021/jp026550w

Effect of the Silyl Substitution on Structure and Vibrational Spectra of Hydrogen-Bonded Networks in Dimers, Cyclic Trimers, and Tetramers Igor S. Ignatyev, F. Partal, and J. J. López González pp 11644–11652 DOI: 10.1021/jp0217233

Isomers of Protonated Octane, C8H19+ Christa Seitz and Allan L. L. East pp 11653–11662 DOI: 10.1021/jp021724v

C−H···O and O−H···O Hydrogen Bonding in Formic Acid Dimer Structures:  A QM/MM Study Confirms the Common Origin of Their Different Spectroscopic Behavior Weili Qian and Samuel Krimm pp 11663–11671 DOI: 10.1021/jp021761m

Bridged and Open Carbocation Structures as a Function of the Correlation Level in ab Initio Calculations:  The 4-Methyl-2-pentyl Cation Dan Frcaşiu and Povilas LukinskasSudhakar V. Pamidighantam pp 11672–11675 DOI: 10.1021/jp0219707 Supporting Info

Chemical Wave Packet Propagation, Reflection, and Spreading Lingfa Yang and Irving R. Epstein pp 11676–11682 DOI: 10.1021/jp0260907

Issue 48

Reorientational Dynamics of the Model Compound 1,2,3,4-Tetrahydro-5,6-dimethyl- 1,4-methanonaphthalene in Neat Liquid from Temperature-Dependent 13C Nuclear Magnetic Relaxation Data:  Spectral Densities and Correlation Functions Andreas Dölle pp 11683–11694 DOI: 10.1021/jp0208438

Details of the Potential Energy Surface for the Reaction Y + H2CCO:  A Crossed-Beams Study Jonathan J. Schroden, Maurice Teo, and H. Floyd Davis pp 11695–11699 DOI: 10.1021/jp026335f

Excited-State Dynamics of Cofacial Pacman Porphyrins Zhi-Heng Loh, Scott E. Miller, Christopher J. Chang, Scott D. Carpenter, and Daniel G. Nocera pp 11700–11708 DOI: 10.1021/jp026440p Supporting Info

Matrix Infrared Spectrum and Aromaticity of the Al2(CO)2 Molecule Qinyu Kong, Mohua Chen, Jian Dong, Zhenhua Li, Kangnian Fan, and Mingfei Zhou pp 11709–11713 DOI: 10.1021/jp026351c

FTIR Spectroscopy of Flavonols in Argon and Methanol/Argon Matrixes at 10 K. Reexamination of the Carbonyl Stretch Frequency of 3-Hydroxyflavone Janet M. Petroski, Cindy De Sa Valente, Eric P. Kelson, and Susan Collins pp 11714–11718 DOI: 10.1021/jp021186m

Revised Structure for the Diphenylaminyl Radical:  The Importance of Theory in the Assignment of Electronic Transitions in Ph2X• (X = CH, N) and PhY• (Y = CH2, NH, O) Gino A. DiLabio, Grzegorz Litwinienko, Shuquiong Lin, Derek A. Pratt, and K. U. Ingold pp 11719–11725 DOI: 10.1021/jp026279i Supporting Info

Reactions of H3O+(H2O)0,1 with Alkylbenzenes from 298 to 1200 K Anthony J. Midey, Skip Williams, Susan T. Arnold, and A. A. Viggiano pp 11726–11738 DOI: 10.1021/jp014141e

Investigation of the Reaction of O3+ with N2 and O2 from 100 to 298 K Anthony J. Midey, Skip Williams, Thomas M. Miller, Patrick T. Larsen, and A. A. Viggiano pp 11739–11742 DOI: 10.1021/jp020311r

Formation and Decay Behaviors of Laser-Induced Transient Species from Pyrene Derivatives 1. Spectral Discrimination and Decay Mechanisms in Aqueous Solution Yoshihiro Mori, Hiroyuki Shinoda, Taku Nakano, and Taiji Kitagawa pp 11743–11749 DOI: 10.1021/jp020332l Supporting Info

Formation and Decay Behaviors of Laser-Induced Transient Species from Pyrene Derivatives 2. Micellar Effects Yoshihiro Mori, Hiroyuki Shinoda, Taku Nakano, and Taiji Kitagawa pp 11750–11759 DOI: 10.1021/jp020333d

Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH Laura Masgrau, Àngels González-Lafont, and José M. Lluch pp 11760–11770 DOI: 10.1021/jp021181p

Fractal Nature of Sorption Kinetics R. P. Meilanov, D. A. Sveshnikova, and O. M. Shabanov pp 11771–11774 DOI: 10.1021/jp0216575

A Systematic Study on the Reactivity of Lewis Acid−Base Complexes through the Local Hard−Soft Acid−Base Principle K. R. S. Chandrakumar and Sourav Pal pp 11775–11781 DOI: 10.1021/jp026062o

A Density Functional Theory Study of η2 Acyl Bonding in Fe and Mn Carbonyl Complexes Xianghuai Wang and Eric Weitz pp 11782–11790 DOI: 10.1021/jp0214099

Ab Initio-Quality Electrostatic Potentials for Proteins:  An Application of the ADMA Approach Thomas E. Exner and Paul G. Mezey pp 11791–11800 DOI: 10.1021/jp0263166

Electrostatic Potential at Atomic Sites as a Reactivity Descriptor for Hydrogen Bonding. Complexes of Monosubstituted Acetylenes and Ammonia Valia Dimitrova, Sonia Ilieva, and Boris Galabov pp 11801–11805 DOI: 10.1021/jp026203m

Ring Currents and Magnetic Properties of s-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule R. Soriano Jartín, A. Ligabue, A. Soncini, and P. Lazzeretti pp 11806–11814 DOI: 10.1021/jp0263267

Ab Initio CASSCF and DFT Investigations of (H2O)2+ and (H2S)2+:  Hemi-Bonded vs Proton-Transferred Structure Tapan K. Ghanty and Swapan K. Ghosh pp 11815–11821 DOI: 10.1021/jp0264275

Free Energy Calculations of Conformational Equilibrium of Chorismate in Water. The Role of Solute Polarization Sergio Madurga and Eudald Vilaseca pp 11822–11830 DOI: 10.1021/jp026482d

Vibrational Spectra of CO2-Electron Donor−Acceptor Complexes from ab Initio Y. Danten, T. Tassaing, and M. Besnard pp 11831–11840 DOI: 10.1021/jp021598v

Relation of Tracer Diffusion Coefficient and Solvent Self-Diffusion Coefficient Kyunil Rah, Sungjong Kwak, Byung Chan Eu, and Michel Lafleur pp 11841–11845 DOI: 10.1021/jp021659p

Issue 49

Photodissociation Dynamics of Propiolic Acid at 193 nm:  The State Distribution of the Nascent OH Product Awadhesh Kumar, Hari P. Upadhyaya, Prakash D. Naik, Dilip K. Maity, and Jai P. Mittal pp 11847–11854 DOI: 10.1021/jp0215668

Ionic and Neutral Species in Pulse Radiolysis of Supercritical CO2. 1. Transient Absorption Spectroscopy, Electric Field Effect, and Charge Dynamics Ilya A. Shkrob, Myran C. Sauer, Jr., Charles D. Jonah, and Kenji Takahashi pp 11855–11870 DOI: 10.1021/jp021494k Supporting Info

Ionic Species in Pulse Radiolysis of Supercritical Carbon Dioxide. 2. Ab Initio Studies on the Structure and Optical Properties of (CO2)n+, (CO2)2-, and CO3- Ions Ilya A. Shkrob pp 11871–11881 DOI: 10.1021/jp0214918 Supporting Info

Hot and Cold Clusters:  Photodissociation of Sr+(CH3OD)n through Vibrationally Excited Intermediates James I. Lee and James M. Farrar pp 11882–11890 DOI: 10.1021/jp0216979

Kinetics and Mechanism of Nitrite Oxidation by HOBr/BrO- in Atmospheric Water and Comparison with Oxidation by HOCl/ClO- Nazafarin Lahoutifard, Philippe Lagrange, Janine Lagrange, and Susannah L. Scott pp 11891–11896 DOI: 10.1021/jp021185u

Bonding and Correlation Analysis of Various SiCO Isomers Yuxiang Bu and Keli Han pp 11897–11910 DOI: 10.1021/jp021357n

Dynamics Study of the O2 + HO2 Atmospheric Reaction with Both Reactants Highly Vibrationally Excited L. Zhang and A. J. C. Varandas pp 11911–11916 DOI: 10.1021/jp021595i

Reaction of O2+ + C8H10 (Ethylbenzene) as a Function of Pressure and Temperature:  A Study of the Collisional Stabilization of the Reactant Intermediate A. A. Viggiano, Thomas M. Miller, Skip Williams, Susan T. Arnold, John V. Seeley, and Jeffrey F. Friedman pp 11917–11922 DOI: 10.1021/jp026780a

Problematic Energy Differences between Cumulenes and Poly-ynes:  Does This Point to a Systematic Improvement of Density Functional Theory? H. Lee Woodcock, Henry F. Schaefer, III, and Peter R. Schreiner pp 11923–11931 DOI: 10.1021/jp0212895 Supporting Info

Theory of the Salt Effect on Solvatochromic Shifts And Its Potential Application to the Determination of Ground-State and Excited-State Dipole Moments Willem H. MulderCyril Párkányi pp 11932–11937 DOI: 10.1021/jp026505o

Theoretical Study of Global and Local Charge Transfer Descriptors Applied to the Interaction of Cobalt Phthalocyanine with 2-Mercaptoethanol and Cobalt Phthalocyanine with Pyridine in the Gas Phase Gloria I. Cárdenas-Jirón and Diego A. Venegas-Yazigi pp 11938–11944 DOI: 10.1021/jp0215973

Hard Bends Soft:  Bond Angle and Bending Force Constant Predictions for Dihalides, Dihydrides, and Dilithides of Groups 2 and 12 László von Szentpály pp 11945–11949 DOI: 10.1021/jp026658b

Quantum Chemical Calculations on Novel Molecules from Xenon Insertion into Hydrocarbons Jan Lundell, Arik Cohen, and R. Benny Gerber pp 11950–11955 DOI: 10.1021/jp026777r

Crystal and Molecular Structures of New Chromone Derivatives as Empirical Evidence of Intramolecular Proton Transfer Reaction; Ab Initio Studies on Intramolecular H-Bonds in Enaminones Agnieszka J. Rybarczyk-Pirek, Sławomir J. Grabowski, Magdalena Małecka, and Jolanta Nawrot-Modranka pp 11956–11962 DOI: 10.1021/jp021336t Supporting Info

New Density Functional and Atoms in Molecules Method of Computing Relative pKa Values in Solution Kenneth R. Adam pp 11963–11972 DOI: 10.1021/jp026577f Supporting Info

Theoretical Study of Structure and Raman Spectra for Models of Carbon Nanotubes in Their Pristine and Oxidized Forms Stephan Irle, Alf Mews, and Keiji Morokuma pp 11973–11980 DOI: 10.1021/jp026582j

Thermochromism in Oligothiophenes:  The Role of the Internal Rotation Nuran ElmacıErsin Yurtsever pp 11981–11986 DOI: 10.1021/jp026768i

First Observation of Monomer and Dimer Radical Cation upon Photoreduction of Cyanopyridinium Derivatives in Solution by Electron Spin Resonance and Absorption Spectroscopy Sang Hyun Park, Hideki Kawai, and Toshihiko Nagamura pp 11987–11991 DOI: 10.1021/jp025786x

Infrared Frequency-Modulation Probing of Cl + C3H4 (Allene, Propyne) Reactions:  Kinetics of HCl Production from 292 to 850 K J. T. Farrell and C. A. Taatjes: p 11992 DOI: 10.1021/jp022206n

Issue 50

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy Rossend Rey, Klaus B. Møller, and James T. Hynes pp 11993–11996 DOI: 10.1021/jp026419o

Coherent Vibrational Motion during the Excited-State Intramolecular Proton Transfer Reaction in o-Hydroxyacetophenone Charlene Su, Jui-Ying Lin, Re-Ming R. Hsieh, and Po-Yuan Cheng pp 11997–12001 DOI: 10.1021/jp026944n

Predissociation and Vibrational Relaxation in the B State of I2 in a Kr Matrix M. Gühr, M. Bargheer, P. Dietrich, and N. Schwentner pp 12002–12011 DOI: 10.1021/jp0202993

Hydrogen Bond Dissociation and Reformation in Methanol Oligomers Following Hydroxyl Stretch Relaxation K. J. Gaffney, Paul H. Davis, I. R. Piletic, Nancy E. Levinger, and M. D. Fayer pp 12012–12023 DOI: 10.1021/jp021696g

Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2 Complexes:  Results Obtained by IR and Raman Spectroscopy and DFT Calculations G. Brehm, M. Reiher, and S. Schneider pp 12024–12034 DOI: 10.1021/jp026586o

Structure and Vibrational Modes of the Cyanovinyl Radical:  A Study by Time-Resolved Fourier Transform IR Emission Spectroscopy Laura Letendre and Hai-Lung Dai pp 12035–12040 DOI: 10.1021/jp013786b

Stimulated Raman Scattering of Liquid Water under the Strong Focusing Condition:  Analysis of Local Hydration Network Environments in Dilute Ethanol Solutions Hiroharu Yui, Ken-ichiro Kanoh, Hideyuki Fujiwara, and Tsuguo Sawada pp 12041–12044 DOI: 10.1021/jp021513q

Reaction Kinetics of NO2 with Resorcinol and 2,7-Naphthalenediol in the Aqueous Phase at Different pH Lukas Gutzwiller, Christian George, Elfriede Rössler, and Markus Ammann pp 12045–12050 DOI: 10.1021/jp026240d

Relative Proton Affinities from Kinetic Energy Release Distributions for Dissociation of Proton-Bound Dimers John J. Hache, Julia Laskin, and Jean H. Futrell pp 12051–12057 DOI: 10.1021/jp026515p

Rotational Isomers of 1-Methoxynaphthalene:  A Combined Study by Ultraviolet Laser Spectroscopy in a Supersonic Jet and ab Initio Theoretical Calculation K. K. Mahato, A. Das, A. N. Panda, Tapas Chakraborty, and N. Sathyamurthy pp 12058–12063 DOI: 10.1021/jp020004l

Ab Initio Prediction of the Equilibrium Structure and Vibrational−Rotational Energy Levels of Fluorofulminate Jacek Koput pp 12064–12066 DOI: 10.1021/jp026294n

Equilibrium Structure and Vibrational−Rotational Energy Levels of the X2A‘ SiOH/HSiO Radical System Jacek Koput pp 12067–12071 DOI: 10.1021/jp026838l

Activation of Methane by Neutral Transition Metal Oxides (ScO, NiO, and PdO):  A Theoretical Study Der-Yan Hwang and Alexander M. Mebel pp 12072–12083 DOI: 10.1021/jp026414r Supporting Info

Role of Cancellation of Errors in Ab Initio Calculations:  Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems Gaétan WeckAnne MiletRobert MoszynskiElise Kochanski pp 12084–12094 DOI: 10.1021/jp0265541

A Comprehensive Computational Study of N2H+−X (X = He, Ne, Ar, Kr, Xe, and H2) Complexes Yinghong Sheng and Jerzy Leszczynski pp 12095–12102 DOI: 10.1021/jp021665l

Double-Proton Transfer in the Formamidine−Formamide Dimer. Post-Hartree−Fock Gas-Phase and Aqueous Solution Study Yevgeniy Podolyan, Leonid Gorb, and Jerzy Leszczynski pp 12103–12109 DOI: 10.1021/jp021666d

Structures of Diethynyl Sulfide and Bis(phenylethynyl) Sulfide Adam J. Matzger, Kevin D. Lewis, Colleen E. Nathan, Sean A. Peebles, Rebecca A. Peebles, and Robert L. KuczkowskiJohn F. StantonJung Jin Oh pp 12110–12116 DOI: 10.1021/jp021767b

Time-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343 Robert J. CaveEdward W. Castner, Jr. pp 12117–12123 DOI: 10.1021/jp026718d Supporting Info

Methyl Radical Addition to C=S Double Bonds:  Kinetic versus Thermodynamic Preferences Michelle L. Coote, Geoffrey P. F. Wood, and Leo Radom pp 12124–12138 DOI: 10.1021/jp0267656

Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy Adrienn Ruzsinszky, Christian Van Alsenoy, and Gábor I. Csonka pp 12139–12150 DOI: 10.1021/jp026913s

The Electronic Structure and Stability of the Isomers of Octamolybdate Adam J. Bridgeman pp 12151–12160 DOI: 10.1021/jp027037l

Structures and Energies of [Co(CO)n]m (m = 0, 1+, 1−) and HCo(CO)n:  Density Functional Studies Chun-Fang Huo, Yong-Wang Li, Gui-Sheng Wu, Matthias Beller, and Haijun Jiao pp 12161–12169 DOI: 10.1021/jp0270710 Supporting Info

Experimental Electron Density and Electrostatic Potential Analysis of Zinc(aspirinate)2(H2O)2 Complex:  A 3d10 Metal Bonding to a Drug Ligand Anne Spasojević-de Biré, Nouzha Bouhmaida, Aleksandar Kremenović, Georges Morgant, and Nour Eddine Ghermani pp 12170–12177 DOI: 10.1021/jp021718z Supporting Info

On the Addition of •OH Radicals to the Ipso Positions of Alkyl-Substituted Aromatics:  Production of 4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one in the Radiolytic Oxidation of p-Cresol Robert H. Schuler, Guadalupe Albarran, Jaroslav Zajicek, M. V. George, Richard W. Fessenden, and Ian Carmichael pp 12178–12183 DOI: 10.1021/jp021807b Supporting Info

Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2OH, CH3CD2OH, and CD3CH2OH between 295 and 600 K C. A. Taatjes, L. K. Christensen, M. D. Hurley, and T. J. Wallington: p 12184 DOI: 10.1021/jp022207f

Issue 51

Pressure Dependence of Solvation Dynamics of Coumarin 480 in Ethanol Tatiana Molotsky, Nahum Koifman, and Dan Huppert pp 12185–12190 DOI: 10.1021/jp0266493

Ultrafast Charge Separation from the S2 Excited State of Directly Linked Porphyrin−Imide Dyads:  First Unequivocal Observation of the Whole Bell-Shaped Energy-Gap Law and Its Solvent Dependencies Noboru Mataga, Haik Chosrowjan, Seiji Taniguchi, and Yutaka ShibataNaoya Yoshida and Atsuhiro OsukaTakeshi Kikuzawa and Tadashi Okada pp 12191–12201 DOI: 10.1021/jp021522z Supporting Info

Picosecond Forward Electron Transfer and Nanosecond Back Electron Transfer in an Azacrown-Substituted [(bpy)Re(CO)3(L)]+ Complex:  Direct Observation by Time-Resolved UV−Visible Absorption Spectroscopy Jared D. Lewis, Laura Bussotti, Paolo Foggi, Robin N. Perutz, and John N. Moore pp 12202–12208 DOI: 10.1021/jp021947l

Study on Aqueous Mixtures of Fullerene-Based Star Ionomers and Sodium Dodecyl Sulfate Using Small Angle Scattering with Contrast Variation U. Jeng, T.-L. Lin, Y. Hu, T.-S. Chang, T. Canteenwala, L. Y. Chiang, and H. Frielinghaus pp 12209–12213 DOI: 10.1021/jp020346r

Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings Neil G. Connelly, David J. H. Emslie, Phimphaka Klangsinsirikul, and Philip H. Rieger pp 12214–12220 DOI: 10.1021/jp021799z

Valence and C 1s Core-Level Photoelectron Spectra of Butan-2-ol Emma E. Rennie, Ivan Powis, Uwe Hergenhahn, Oliver Kugeler, Simon Marburger, and Tim M. Watson pp 12221–12228 DOI: 10.1021/jp026633c

Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-···H2O and Cl-···D2O Complexes Martina Roeselová, Martin Mucha, Burkhard Schmidt, and Pavel Jungwirth pp 12229–12241 DOI: 10.1021/jp0216171

Absolute Rate Coefficient of the HCCO + NO Reaction over the Range T = 297−802 K S. A. Carl, Q. Sun, L. Vereecken, and J. Peeters pp 12242–12247 DOI: 10.1021/jp014135i Supporting Info

Experimental Investigation of Gas Phase Ions of the Form [c-CnH2nSICH3]+ where n = 2, 3, 4, and 5. Metastable and Collision-Induced Dissociation Results Joseph E. King and Andreas J. Illies pp 12248–12251 DOI: 10.1021/jp0218342

Mechanisms for the Reactions of OH with Two Unsaturated Aldehydes:  Crotonaldehyde and Acrolein John J. Orlando and Geoffrey S. Tyndall pp 12252–12259 DOI: 10.1021/jp021530f

Pulse Radiolysis of Supercritical Water. 1. Reactions between Hydrophobic and Anionic Species Jason Cline, Kenji Takahashi, Timothy W. Marin, Charles D. Jonah, and David M. Bartels pp 12260–12269 DOI: 10.1021/jp0270250 Supporting Info

Pulse Radiolysis of Supercritical Water. 2. Reaction of Nitrobenzene with Hydrated Electrons and Hydroxyl Radicals Timothy W. Marin, Jason A. Cline, Kenji Takahashi, David M. Bartels, and Charles D. Jonah pp 12270–12279 DOI: 10.1021/jp026812u

The Fragmentation of Alkoxychlorocarbenes in Hydrocarbon Solvents and in Low Temperature Argon Matrixes Robert A. Moss, Yan Ma, Fengmei Zheng, and Ronald R. SauersThomas Bally and Alexander MaltsevJohn P. Toscano and Brett M. Showalter pp 12280–12291 DOI: 10.1021/jp0217076 Supporting Info

Ab Initio Direct Dynamics Studies on the Reactions of H Atoms with CCl4 and CHCl3 Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, and Chia-Chung Sun pp 12292–12298 DOI: 10.1021/jp022109u

Determination of the Acidity of Long Chain Alcohols Using Infrared Multiple Photon Dissociation Jason Wong, David A. Walthall, and John I. Brauman pp 12299–12304 DOI: 10.1021/jp021568s

Energy Separation between Quartet and Doublet Spin States of Radical−Triplet Encounter Pairs; Unusual Ferromagnetic Interaction in a 1,1-Diphenyl-2-picrylhydrazyl and Triplet Coronene Pair Akio Kawai and Kazuhiko Shibuya pp 12305–12314 DOI: 10.1021/jp021689s

Nonlinear Kinetic Parameter Identification through Map Inversion Neil Shenvi, J. M. Geremia, and Herschel Rabitz pp 12315–12323 DOI: 10.1021/jp021762e

Molecular Structures and Electron Affinities for the Chlorine Oxides ClOO, ClOOO, and ClO3 (C3v) Qian-shu Li, Shun-feng Lü, and Wen-guo XuYaoming Xie and Henry F. Schaefer III pp 12324–12330 DOI: 10.1021/jp020362o

Vibrational Circular Dichroism within the Polarizable Continuum Model:  A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4 Solution Chiara Cappelli, Stefano Corni, Benedetta Mennucci, Roberto Cammi, and Jacopo Tomasi pp 12331–12339 DOI: 10.1021/jp021273e Supporting Info

Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory Ewald Pauwels, Philippe Lahorte, Gauthier Vanhaelewyn, Freddy Callens, Frank De Proft, Paul Geerlings, and Michel Waroquier pp 12340–12348 DOI: 10.1021/jp0264174

Temperature and Pressure Dependence of Excitation Spectra as a Probe of the Solution Structure and Equilibrium Thermodynamics of a Eu(III) Complex Containing a Modified dota Ligand Gilles Muller, Susanna D. Kean, David Parker, and James P. Riehl pp 12349–12355 DOI: 10.1021/jp021747+

Bonding within the Endohedral Fullerenes Sc3N@C78 and Sc3N@C80 as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3) Josep M. Campanera, Carles Bo, Marilyn M. Olmstead, Alan L. Balch, and Josep M. Poblet pp 12356–12364 DOI: 10.1021/jp021882m Supporting Info

Conformational Analysis of (S)-(+)-1-Bromo-2-methylbutane and the Influence of Bromine on Conformational Stability Feng Wang, Prasad L. Polavarapu, France Lebon, Giovanna Longhi, Sergio Abbate, and Marinella Catellani pp 12365–12369 DOI: 10.1021/jp021422t

Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates:  Effect of Structure on Reactivity V. Van Speybroeck, Y. Martelé, E. Schacht, and M. Waroquier pp 12370–12375 DOI: 10.1021/jp0259723 Supporting Info

Factors Affecting Ionicity in All-Silica Materials:  A Density Functional Cluster Study Martijn A. Zwijnenburg, Stefan. T. Bromley, Christian van Alsenoy, and Thomas Maschmeyer pp 12376–12385 DOI: 10.1021/jp025696s

Structures of the X−Y−NO Molecules and Homolytic Dissociation Energies of the Y−NO Bonds (Y = C, N, O, S) Yao Fu, Yi Mou, Bo-Lin Lin, Lei Liu, and Qing-Xiang Guo pp 12386–12392 DOI: 10.1021/jp0217029

Studies on Covalently Linked Porphyrin−C60 Dyads:  Stabilization of Charge-Separated States by Axial Coordination Francis D'Souza, Suresh Gadde, Melvin E. Zandler, Klykov Arkady, Mohamed E. El-Khouly, Mamoru Fujitsuka, and Osamu Ito pp 12393–12404 DOI: 10.1021/jp021926r Supporting Info

Pronounced Dielectric Relaxation Behavior of a Small Ionic Species, p-Toluenesulfonate, in Aqueous Solution Toshiyuki Shikata, Shin-ichi Watanabe, and Shin-ichiro Imai pp 12405–12411 DOI: 10.1021/jp021477v

Relative Orientation of Quadrupole Tensors from High-Resolution NMR of Powdered Solids Nicholas G. Dowell, Sharon E. Ashbrook, and Stephen Wimperis: p 12412 DOI: 10.1021/jp022233d