Volume 105
Main Index

Issue 01

Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water Branko Ruscic, David Feller, David A. Dixon, Kirk A. Peterson, Lawrence B. Harding, Robert L. Asher, and Albert F. Wagner pp 1–4 DOI: 10.1021/jp003711s

Interdisciplinary Applications of Pauling's Metallic Orbital and Unsynchronized Resonance to Problems of Modern Physical Chemistry:  Conductivity, Magnetism, Molecular Stability, Superconductivity, Catalysis, Photoconductivity, and Chemical Reactions Antonio C. Pavão, Carlton A. Taft, Tereza C. F. Guimarães, Marcelo B. C. Leão, José R. Mohallem, and William A. Lester, Jr. pp 5–11 DOI: 10.1021/jp0018549

A pH-Jump Reaction Studied by the Transient Grating Method:  Photodissociation of o-Nitrobenzaldehyde Jungkwon Choi, Noboru Hirota, and Masahide Terazima pp 12–18 DOI: 10.1021/jp0014162

Instantaneous and Permanent Photoionization N. N. LukzenE. B. KrissinelO. A. Igoshin and A. I. Burshtein pp 19–28 DOI: 10.1021/jp002216t

Collisional Quenching and Vibrational Energy Transfer in the A2Σ+ Electronic State of the CF Radical Boris Nizamov and Paul J. Dagdigian pp 29–33 DOI: 10.1021/jp0026989

Investigation of the Dynamics of Two Chiral Smectogens by Means of 2H NMR Donata Catalano, Mario Cifelli, Marco Geppi, and CarloAlberto Veracini pp 34–40 DOI: 10.1021/jp002833h

Quasiclassical Trajectory Calculations of Mg(3s3p1P1) + H2 (υ = 0, N = 1) → MgH (υ, N) + H:  Trajectory and Angular Momentum Analysis on Improved ab Initio Potential Energy Surfaces Yu-Ming Hung and King-Chuen Lin pp 41–47 DOI: 10.1021/jp002352y

Optimal Algorithm for Single-Molecule Identification with Time-Correlated Single-Photon Counting Jörg Enderlein and Markus Sauer pp 48–53 DOI: 10.1021/jp002358n

Coordination and Chemistry of Stable Cu(II) Complexes in the Gas Phase Rossana R. Wright, Nicholas R. Walker, Steve Firth, and Anthony J. Stace pp 54–64 DOI: 10.1021/jp002682i

Reaction Processes of O(1D) with Fluoroethane Compounds Mitsuhiko Kono and Yutaka Matsumi pp 65–69 DOI: 10.1021/jp001786q

Sequential Two-Photon Dissociation of Atmospheric Water Lisa M. Goss, Veronica Vaida, James W. Brault, and Rex T. Skodje pp 70–75 DOI: 10.1021/jp001828a

Kinetics of the Reaction of the CHCl2 Radical with Oxygen Atoms Stanislav I. Stoliarov, Ákos Bencsura, Eugene Shafir, Vadim D. Knyazev, and Irene R. Slagle pp 76–81 DOI: 10.1021/jp0018293

Homogeneous Aerosol Formation by the Chlorine Atom Initiated Oxidation of Toluene Rune S. Karlsson, Joseph J. Szente, James C. Ball, and M. Matti Maricq pp 82–96 DOI: 10.1021/jp001831u

Oxalyl Chloride - A Clean Source of Chlorine Atoms for Kinetic Studies Alexey V. Baklanov and Lev N. Krasnoperov pp 97–103 DOI: 10.1021/jp0019456

Studies of Double-Layer Effects at Single Crystal Gold Electrodes II. The Reduction Kinetics of Hexaaquairon(III) Ion in Aqueous Solutions Magdalena Hromadová and W. Ronald Fawcett pp 104–111 DOI: 10.1021/jp002299d

Spiral Instabilities in a Reaction−Diffusion System Lu Qun Zhou and Qi Ouyang pp 112–118 DOI: 10.1021/jp002430h

Reactivity and Selectivity of Reactions of Small Radicals with a Multifunctional Heterocyclic Molecule:  3-(Mercaptoethyl)chinazoline-2,4-(1H,3H)dione O. Brede, J. Schwinn, S. Leistner, S. Naumov, and H. Sprinz pp 119–127 DOI: 10.1021/jp002632d

Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and Digermylmercury Jian Wan, Ryoichi Fukuda, Masahiko Hada, and Hiroshi Nakatsuji pp 128–133 DOI: 10.1021/jp000517x

Capability of LEPS Surfaces to Describe the Kinetics and Dynamics of Non-Collinear Reactions J. Espinosa-García pp 134–139 DOI: 10.1021/jp001729x

A Mechanistic Study of the Reactions of H, O (3P), and OH with Monocyclic Aromatic Hydrocarbons by Density Functional Theory Cynthia Barckholtz, Timothy A. Barckholtz, and Christopher M. Hadad pp 140–152 DOI: 10.1021/jp001884b Supporting Info

Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex Eugene S. Kryachko and Minh Tho Nguyen pp 153–155 DOI: 10.1021/jp001956z

Theoretical Study of the Reaction of Atomic Hydrogen with Acetonitrile Baoshan Wang, Hua Hou, and Yueshu Gu pp 156–164 DOI: 10.1021/jp0020541 Supporting Info

Model Potential Calculations for the Ground and Various Excited States of LiNa+ S. Magnier and M. Aubert-Frécon pp 165–168 DOI: 10.1021/jp0020182

Reactivity Dynamics in Atom−Field Interactions: A Quantum Fluid Density Functional Study P. K. Chattaraj and B. Maiti pp 169–183 DOI: 10.1021/jp0019660

A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3 Jürgen Full, Leticia González, and Chantal Daniel pp 184–189 DOI: 10.1021/jp002042f

CASSCF Investigation of Electronic Excited States of 2-Aminopurine Edward L. Rachofsky, J. B. Alexander Ross, Morris Krauss, and Roman Osman pp 190–197 DOI: 10.1021/jp002413s

Effective Group Potentials. 1. Method Romuald Poteau, Ivan Ortega, Fabienne Alary, Alejandro Ramirez Solis, Jean-Claude Barthelat, and Jean-Pierre Daudey pp 198–205 DOI: 10.1021/jp002500k

Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor−Acceptor Bonds Romuald Poteau, Fabienne Alary, Hassna Abou El Makarim, Jean-Louis Heully, Jean-Claude Barthelat, and Jean-Pierre Daudey pp 206–214 DOI: 10.1021/jp002499p

Computational Studies on the Reaction Pathways of CF3Br with O(1D,3P) Atoms Luning Zhang and Qi-zong Qin pp 215–218 DOI: 10.1021/jp0025330 Supporting Info

Spectroscopic and Theoretical Determination of the Electronic Structure of Thiazyl Chains and Extrapolation to Poly(sulfur nitride), (SN)x:  A Contribution to the Study of Conducting Polymers Alberto Modelli, Marco Venuti, Francesco Scagnolari, and Michele ContentoDerek Jones pp 219–226 DOI: 10.1021/jp0025781

On Comparison of Experimental Thermochemical Data with G3 Theory Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, Gary S. Kedziora, and John A. Pople pp 227–228 DOI: 10.1021/jp0026585

A Theoretical Study of the 2NCO + 2OH Reaction Pablo Campomanes, Isabel Menéndez, and Tomás L. Sordo pp 229–237 DOI: 10.1021/jp002732j

Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates:  Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I Irina Diaz-Acosta, Jon Baker, Wallace Cordes, and Peter Pulay pp 238–244 DOI: 10.1021/jp0028599 Supporting Info

Theoretical Study on the Structures and Energies of Acetic Acid Dimers in Aqueous Solution Takakazu Nakabayashi, Hirofumi Sato, Fumio Hirata, and Nobuyuki Nishi pp 245–250 DOI: 10.1021/jp0030239

Methodologies for Computational Studies of Quininoidal Diiminediyls:  Biradical vs Dinitrene Behavior Paul M. Lahti, Andrew S. Ichimura, and Jon A. Sanborn pp 251–260 DOI: 10.1021/jp003040y Supporting Info

Structure and Stability of Boron Nitrides:  The Crossover between Rings and Cages Douglas L. Strout pp 261–263 DOI: 10.1021/jp003187p

Reactions in the Al−H−Cl System Studied by ab Initio Molecular Orbital and Density Functional Methods Mark T. SwihartLaurent Catoire pp 264–273 DOI: 10.1021/jp003526e

First Principles Calculation of pKa Values for 5-Substituted Uracils Yun Hee Jang, Lawrence C. Sowers, Tahir Çain, and William A. Goddard III pp 274–280 DOI: 10.1021/jp994432b

Absolute O2(a1Δ) Concentration Measurement in Singlet Oxygen Generator by Using the Piston Source Method Liping Duo, Tieji Cui, Zengqiang Wang, Wenwu Chen, Bailing Yang, and Fengting Sang pp 281–284 DOI: 10.1021/jp0010379

The Photochemistry of cis-ortho-, meta-, and para-Aminostilbenes Frederick D. Lewis and Rajdeep S. Kalgutkar pp 285–291 DOI: 10.1021/jp002126o Supporting Info

Are the Hydrophobic AsPh4+ and BPh4- Ions Equally Solvated? A Theoretical Investigation in Aqueous and Nonaqueous Solutions Using Different Charge Distributions R. Schurhammer and G. Wipff: p 292 DOI: 10.1021/jp0043571

Issue 02

The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry Mark S. Gordon, Mark A. Freitag, and Pradipta BandyopadhyayJan H. Jensen and Visvaldas KairysWalter J. Stevens pp 293–307 DOI: 10.1021/jp002747h

Investigation of CO2/Fluorine Interactions through the Intermolecular Effects on the 1H and 19F Shielding of CH3F and CHF3 at Various Temperatures and Pressures Clement R. Yonker and Bruce J. Palmer pp 308–314 DOI: 10.1021/jp0031202

Photodissociation of Partially Fluorinated Alkyl Iodides in Their A-Band K. Kavita and Puspendu K. Das pp 315–318 DOI: 10.1021/jp0017036

NO (v‘ ‘ = 0) Rotational Distributions from the Photodissociation of Organometallic Nitrosyls in the Charge Transfer Region Jeffrey A. Bartz, Shino Odawara, Sarah A. Collier, Karl M. Meisel, Kevin P. Burke, James J. Cekola, and George E. Leroi pp 319–324 DOI: 10.1021/jp003293r

Solvent Dependence of Charge Separation and Charge Recombination Rates in Porphyrin−Fullerene Dyad Hiroshi Imahori, Mohamed E. El-Khouly, Mamoru Fujitsuka, Osamu Ito, Yoshiteru Sakata, and Shunichi Fukuzumi pp 325–332 DOI: 10.1021/jp002158b

Ultrafast Photodissociation Dynamics of Ni(CO)4 W. Fuss, W. E. Schmid, and S. A. Trushin pp 333–339 DOI: 10.1021/jp002276z

Direct Measurements of the Charge-Recombination Dynamics of Geminate Ion Pairs Formed upon Electron-Transfer Quenching at High Donor Concentration Eric Vauthey pp 340–348 DOI: 10.1021/jp0023260

Collision-Induced Dissociation of Nitrobenzene Molecular Cations at Low Energies by Crossed-Beam Tandem Mass Spectrometry Rahul Chawla, Anil Shukla, and Jean Futrell pp 349–353 DOI: 10.1021/jp003075y

Photofragment Translational Spectroscopy of 1-Bromo-3-fluorobenzene and 1-Bromo-4-fluorobenzene at 266 nm Xi-Bin Gu, Guang-Jun Wang, Jian-Hua Huang, Ke-Li Han, Guo-Zhong He, and Nan-Quan Lou pp 354–362 DOI: 10.1021/jp003479q

Conformational Analysis, Barriers to Internal Rotation, ab Initio Calculations, and Vibrational Assignment of 4-Fluoro-1-butyne Gamil A. Guirgis, Xiaodong Zhu, Stephen Bell, and James R. Durig pp 363–373 DOI: 10.1021/jp0021796 Supporting Info

Field Ionization of Aliphatic Ketones by Intense Femtosecond Laser Chengyin Wu, Yijia Xiong, Na Ji, Yong He, Zhen Gao, and Fan'ao Kong pp 374–377 DOI: 10.1021/jp0024165

Kinetic Study on Reactions of 1- and 2-Methylvinoxy Radicals with O2 Tatsuo Oguchi, Akira Miyoshi, Mitsuo Koshi, Hiroyuki Matsui, and Nobuaki Washida pp 378–382 DOI: 10.1021/jp001826q Supporting Info

Cyano, Amino, and Trifluoromethyl Substituent Effects on the Claisen Rearrangement Viktorya AviyenteK. N. Houk pp 383–391 DOI: 10.1021/jp003574z

Photodissociation of Nitric Oxide from Nitrosyl Metalloporphyrins in Micellar Solutions Haruna Adachi, Hirotaka Sonoki, Mikio Hoshino, Masanobu Wakasa, and Hisaharu HayashiYoshio Miyazaki pp 392–398 DOI: 10.1021/jp002515i

Elementary Processes in Photoinduced Proton Transfers in 2-Hydroxy-1-(N-morpholinomethyl)naphthalene and 7-Hydroxy-8-(N-morpholinomethyl)quinoline in Liquid Solutions Erik J. A. de Bekker, Audrius Pugzlys, and Cyril A. G. O. Varma pp 399–409 DOI: 10.1021/jp002581k

Effects of Noise and Coupling on the Spatiotemporal Dynamics in a Linear Array of Coupled Chemical Reactors Shi Zhong and Houwen Xin pp 410–415 DOI: 10.1021/jp002600q

g- and A-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO)3H as Model Complexes for the Active Center of [NiFe]-Hydrogenase Matthias Stein, Erik van Lenthe, Evert J. Baerends, and Wolfgang Lubitz pp 416–425 DOI: 10.1021/jp002455g

Quantum Chemistry Investigation on the Dihydrogen Bond between Silicane and Ammonium Wei-Liang Zhu, Chum Mok Puah, Xiao-Jian Tan, Hua-Liang Jiang, and Kai-Xian Chen pp 426–431 DOI: 10.1021/jp001977t

A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. 1. H2 and CH4 Eliminations of the Methoxide, Ethoxide, Isopropoxide, and tert-Butoxide Anions S.-W. ChiuJustin Kai-Chi Lau and Wai-Kee Li pp 432–441 DOI: 10.1021/jp0019714

Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO E. Sicilia and N. RussoT. Mineva pp 442–450 DOI: 10.1021/jp002350d

Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers:  Butadiene to Decapentaene Chao-Ping Hsu, So Hirata, and Martin Head-Gordon pp 451–458 DOI: 10.1021/jp0024367

Quantum Thermal Annealing with Renormalization:  Application to a Frustrated Model Protein Yong-Han Lee and B. J. Berne pp 459–464 DOI: 10.1021/jp002589u

Tetrazane:  Hartree−Fock, Gaussian-2 and -3, and Complete Basis Set Predictions of Some Thermochemical Properties of N4H6 David W. Ball pp 465–470 DOI: 10.1021/jp002675u

Theoretical Study of OH−O2−Isoprene Peroxy Radicals Wenfang Lei and Renyi ZhangW. Sean McGivern, Agnes Derecskei-Kovacs, and Simon W. North pp 471–477 DOI: 10.1021/jp0027039

Theoretical Calculations on the NCCP Potential Energy Surface Ohyun Kwon and Michael L. McKee pp 478–483 DOI: 10.1021/jp0031855

Dipole Moments of Partially Bound Lewis Acid−Base Adducts D. L. Fiacco, Y. Mo, S. W. Hunt, M. E. Ott, A. Roberts, and K. R. Leopold pp 484–493 DOI: 10.1021/jp0031810 Supporting Info

Ab Initio Characterization of the Structure, Vibrational, and Energetic Properties of Br-·HOCl, Cl-·HOBr, and Br-·HOBr Anionic Complexes Bradley A. Flowers and Joseph S. Francisco pp 494–500 DOI: 10.1021/jp003229+

Conformations and Thermodynamic Properties of Sulfur Homocycles. 1. The S5, S6, S7, and S8 Molecules Jerzy Cioslowski, Agnieszka Szarecka, and David Moncrieff pp 501–505 DOI: 10.1021/jp003339g

A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution Anan Tongraar and Bernd Michael Rode pp 506–510 DOI: 10.1021/jp003395h

Chemical Reactivity and Selectivity:  Local HSAB Principle versus Frontier Orbital Theory P. K. Chattaraj pp 511–513 DOI: 10.1021/jp003786w

Decimated Signal Diagonalization for Fourier Transform Spectroscopy Dž. Belkić, P. A. Dando, J. Main, Howard S. Taylor, and S. K. Shin: p 514 DOI: 10.1021/jp0043569

Issue 03

Water Dimers in the Atmosphere:  Equilibrium Constant for Water Dimerization from the VRT(ASP-W) Potential Surface Nir Goldman, Raymond S. Fellers, Claude Leforestier, and Richard J. Saykally pp 515–519 DOI: 10.1021/jp003567a

A Study of Excimer Emission in Solutions of Poly(9,9-dioctylfluorene) Using Electrogenerated Chemiluminescence Inmaculada Prieto, Julie Teetsov, Marye Anne Fox, David A. Vanden Bout, and Allen J. Bard pp 520–523 DOI: 10.1021/jp003566i

Electron Affinities of Polycyclic Aromatic Hydrocarbons Jonathan C. Rienstra-Kiracofe, Christopher J. Barden, Shawn T. Brown, and Henry F. Schaefer III pp 524–528 DOI: 10.1021/jp003196y

On the Multielectron Dissociative Ionization of Some Cyclic Aromatic Molecules Induced by Strong Laser Fields P. Tzallas, C. Kosmidis, K. W. D. Ledingham, R. P. Singhal, T. McCanny, P. Graham, S. M. Hankin, P. F. Taday, and A. J. Langley pp 529–536 DOI: 10.1021/jp001096m

Application of Time-Resolved Linear Dichroism Spectroscopy:  Relaxation of Excited Hexamethylbenzene/1,2,4,5-Tetracyanobenzene Charge-Transfer Complexes Bradley R. Arnold, Alexander W. Schill, and Pavel V. Poliakov pp 537–543 DOI: 10.1021/jp002753d

Conformational Preferences of Neurotransmitters:  Ephedrine and Its Diastereoisomer, Pseudoephedrine Patrick Butz, Romano T. Kroemer, Neil A. Macleod, and John P. Simons pp 544–551 DOI: 10.1021/jp002862s

Photodetachment Imaging Studies of the Electron Affinity of CF3 Hans-Jürgen Deyerl, Leah S. Alconcel, and Robert E. Continetti pp 552–557 DOI: 10.1021/jp003137k Supporting Info

Solvent Effects on Solute Electronic Structure and Properties:  Theoretical Study of a Betaine Dye Molecule in Polar Solvents Tateki Ishida and Peter J. Rossky pp 558–565 DOI: 10.1021/jp0041104

Fluorescence Quenching by Oxygen of 9,10-Dimethylanthracene in Liquid and Supercritical Carbon Dioxide Masami Okamoto and Oh WadaFujio TanakaSatoshi Hirayama pp 566–572 DOI: 10.1021/jp002947t

Kinetic Study of the Reactions of Br with HO2 and DO2 Yuri Bedjanian, Véronique Riffault, Georges Le Bras, and Gilles Poulet pp 573–578 DOI: 10.1021/jp002731r

A Comparison of the Thermal Decomposition of Nitramines and Difluoramines J. C. Oxley, J. L. Smith, and J. ZhangC. Bedford pp 579–590 DOI: 10.1021/jp002516a

Quantum Chemical Study of the Thermodynamic and Kinetic Aspects of the SN2 Reaction in Gas Phase and Solution Using a DFT Interpretation B. Safi, K. Choho, and P. Geerlings pp 591–601 DOI: 10.1021/jp000977q

Theoretical Estimation of Lithium Isotopic Reduced Partition Function Ratio for Lithium Ions in Aqueous Solution Kazuyo Yamaji, Yoji Makita, Hidekazu Watanabe, Akinari Sonoda, Hirofumi Kanoh, Takahiro Hirotsu, and Kenta Ooi pp 602–613 DOI: 10.1021/jp001303i

Pulsed EPR and Ab Initio Calculation on [Ni(CN)4]3- in NaCl and KCl Host Lattices A. A. Leitão, J. A. Coelho Neto, N. M. Pinhal, C. E. Bielschowsky, and N. V. Vugman pp 614–619 DOI: 10.1021/jp002208c

Performance of DFT for 29Si NMR Chemical Shifts of Silanes Thomas Heine, Annick Goursot, Gotthard Seifert, and Jacques Weber pp 620–626 DOI: 10.1021/jp002495k

MRD-CI Characterization of Electronic Spectra of Isoelectronic Species C6-, NC4N+, and CNC3N+ Zexing Cao and Sigrid D. Peyerimhoff pp 627–631 DOI: 10.1021/jp002659x

The Anti-Hydrogen Bond in Aromatic N-Sulfinylamines with Ortho H Atoms Heidi M. Muchall pp 632–636 DOI: 10.1021/jp002984k

Actinyl Ions in Cs2UO2Cl4 Spiridoula Matsika and Russell M. Pitzer pp 637–645 DOI: 10.1021/jp003032h

Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions Hayes L. Williams and Cary F. Chabalowski pp 646–659 DOI: 10.1021/jp003883p

Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence Tapas Kar, János G. Ángyán, and A. B. Sannigrahi p 660 DOI: 10.1021/jp004239d

Issue 04

Formation and Characterization of Long-Lived Negative Molecular Ions of C60H18 Yury V. Vasil'ev, Rinat R. Absalimov, Shamil' K. Nasibullaev, Anatolii S. Lobach, and Thomas Drewello pp 661–665 DOI: 10.1021/jp002890a

Differential Pulse and Chronoamperometric Studies of Insonated Systems:  Acoustic Streaming and Cavitational Effects F. Javier Del Campo, James Melville, Joanna L. Hardcastle, and Richard G. Compton pp 666–674 DOI: 10.1021/jp002948l

Photophysical and Photochemical Properties of C120O, a C60 Dimer Linked by a Saturated Furan Ring Mamoru Fujitsuka, Hideyuki Takahashi, Toshiji Kudo, Kazuyuki Tohji, Atsuo Kasuya, and Osamu Ito pp 675–680 DOI: 10.1021/jp002681q

The Acetylene Bending Spectrum at 10000 cm-1:  Quantum Assignments in the Midst of Classical Chaos Christof JungHoward S. TaylorMatthew P. Jacobson pp 681–693 DOI: 10.1021/jp002803e

HBr Uptake on Ice:  Uptake Coefficient, H2O/HBr Hydrate Formation, and H2O Desorption Kinetics P. K. Hudson, K. L. Foster, M. A. Tolbert, and S. M. GeorgeS. R. Carlo and V. H. Grassian pp 694–702 DOI: 10.1021/jp002700w

Ion Mobilities in Supercritical Ethane, Xenon, and Carbon Dioxide Kengo ItohRichard A. HolroydMasaru Nishikawa pp 703–709 DOI: 10.1021/jp003451e

A Study of Silver (I) Ion−Organonitrile Complexes:  Ion Structures, Binding Energies, and Substituent Effects Tamer Shoeib, Houssain El Aribi, K. W. Michael Siu, and Alan C. Hopkinson pp 710–719 DOI: 10.1021/jp002676m Supporting Info

Classical and Quantum Mechanical Studies of Crystalline Ammonium Nitrate Dan C. Sorescu and Donald L. Thompson pp 720–733 DOI: 10.1021/jp0031449

Molecular Simulation of Sucrose Solutions near the Glass Transition Temperature Nancy C. Ekdawi-Sever, Paul B. Conrad, and Juan J. de Pablo pp 734–742 DOI: 10.1021/jp002722i

Molecular Complexes between Silicon Derivatives and Electron-Rich Groups Ibon Alkorta, Isabel Rozas, and José Elguero pp 743–749 DOI: 10.1021/jp002808b

Proton Affinity of Peroxyacetyl Nitrate (PAN) Charles E. MillerJoseph S. Francisco pp 750–754 DOI: 10.1021/jp0030185

Theoretical Investigation of Scandium Carbide, ScC Apostolos Kalemos and Aristides MavridisJames F. Harrison pp 755–759 DOI: 10.1021/jp003031p

A Solid-State 93Nb and 19F NMR Spectroscopy and X-ray Diffraction Study of Potassium Heptafluoroniobate(V):  Characterization of 93Nb, 19F Coupling, and Fluorine Motion Lin-Shu Du, Robert W. Schurko, Kwang Hun Lim, and Clare P. Grey pp 760–768 DOI: 10.1021/jp0032006

The Origin of the Cation/π Interaction:  The Significant Importance of the Induction in Li+ and Na+ Complexes Seiji Tsuzuki, Masaru Yoshida, Tadafumi Uchimaru, and Masuhiro Mikami pp 769–773 DOI: 10.1021/jp003287v

C(sp2)−C(Aryl) Bond Rotation Barrier in N-Methylbenzamide Rubicelia Vargas, Jorge Garza, David Dixon, and Benjamin P. Hay pp 774–778 DOI: 10.1021/jp003340f Supporting Info

Fluorofluoroxydioxirane and Other CF2O3 Isomers Jie Song, Yuriy G. Khait, and Mark R. Hoffmann pp 779–790 DOI: 10.1021/jp003661r Supporting Info

Issue 05

Theoretical Analysis of Complementary Molecular Memory Devices Jorge M. Seminario, Angelica G. Zacarias, and Pedro A. Derosa pp 791–795 DOI: 10.1021/jp003283q

Vibrational Energy Transfer Modeling of Nonequilibrium Polyatomic Reaction Systems John R. Barker, Laurie M. Yoder, and Keith D. King pp 796–809 DOI: 10.1021/jp002077f

Anomalous Fluorescence of Terrylene in Neon Matrix I. Deperasińska and B. KozankiewiczI. Biktchantaev and J. Sepioł pp 810–814 DOI: 10.1021/jp003051r

Rate Constants for the Gas-Phase Reactions of Ozone with Isoprene, α- and β-Pinene, and Limonene as a Function of Temperature Victor G. Khamaganov and Ronald A. Hites pp 815–822 DOI: 10.1021/jp002730z

Excited State Isomerization Kinetics of 4-(Methanol)Stilbene:  Application of the Isodielectric Kramers−Hubbard Analysis Kathy L. Wiemers and John F. Kauffman pp 823–828 DOI: 10.1021/jp002940b

A New pH Oscillator:  The Chlorite−Sulfite−Sulfuric Acid System in a CSTR Glen A. Frerichs, Tara M. Mlnarik, and Robert J. GrunRichard C. Thompson pp 829–837 DOI: 10.1021/jp003363u

How the Fourteen Most Stable CH4P2 Isomers Interconvert - An ab Initio/NMR Study Alk Dransfeld, Luc Landuyt, Michaela Flock, Minh Tho Nguyen, and Luc G. Vanquickenborne pp 838–848 DOI: 10.1021/jp0004359

Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition B. H. Cardelino, C. E. Moore, C. A. Cardelino, D. O. Frazier, and K. J. Bachmann pp 849–868 DOI: 10.1021/jp0013558

Ab Initio Study of Possible and Preferred Basic Site(s) in Polyfunctional N1,N1-Dimethyl-N2-cyanoformamidine Mariusz Makowski, Ewa D. Raczyńska, and Lech Chmurzyński pp 869–874 DOI: 10.1021/jp002458t

Direct Characterization of Radical Species Generated on One-Electron Oxidation of 3,6-Diamino-10-methylacridan A. Marcinek, J. Zielonka, J. Adamus, and J. GbickiMatthew S. Platz pp 875–879 DOI: 10.1021/jp002606f

Toward a Density-Based Representation of Reactivity:  SN2 Reaction Erika H. Knoerr and M. E. Eberhart pp 880–884 DOI: 10.1021/jp0028711

Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism P. Boulet, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, J. Weber, and G. Zuber pp 885–894 DOI: 10.1021/jp003041q

Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods Srinivasan Parthiban, Glênisson de Oliveira, and Jan M. L. Martin pp 895–904 DOI: 10.1021/jp0031000 Supporting Info

An ab Initio and Raman Investigation of Sulfate Ion Hydration Cory C. Pye and Wolfram W. Rudolph pp 905–912 DOI: 10.1021/jp003253n Supporting Info

Density Functional Calculations of Methyllithium, t-Butyllithium, and Phenyllithium Oligomers:  Effect of Hyperconjugation on Conformation Ohyun Kwon, Fatma Sevin, and Michael L. McKee pp 913–922 DOI: 10.1021/jp003345c

The Trans-Bent Structures of the Acetylene and Methylacetylene Radical Anions Ming-Bao Huang and Yajun Liu pp 923–929 DOI: 10.1021/jp0033418

What Parameters Determine N−N and O−O Coupling Constants (2hJX-X) Across X−H+−X Hydrogen Bonds? Janet E. Del Bene, S. Ajith Perera, and Rodney J. Bartlett pp 930–934 DOI: 10.1021/jp003470o

Calculation of the Structures, Stabilities, and Properties of Mercury Sulfide Species in Aqueous Solution J. A. Tossell pp 935–941 DOI: 10.1021/jp003550s

Ground-State Proton Transfer Tautomer of Al(III)−Salicylate Complexes in Ethanol Solution Z. Wang, D. M. Friedrich, C. C. Ainsworth, S. L. Hemmer, A. G. Joly, and M. R. Beversluis pp 942–950 DOI: 10.1021/jp002844a

Issue 06

Temperature Effects in Transition Metal Ion and Cluster Ion Reactions Vladimir E. Bondybey and Martin K. Beyer pp 951–960 DOI: 10.1021/jp002746p

S0, S1, and Ion I0 Binding Energies of the p-Methoxyphenethylamine(H2O)1-4 Complexes Jose A. Fernández, Iñigo Unamuno, Asier Longarte, and Fernando Castaño pp 961–968 DOI: 10.1021/jp0027400

Energetics of the Gas Phase Hydrates of trans-Formanilide: A Microscopic Approach to the Hydration Sites of the Peptide Bond Michel Mons, Iliana Dimicoli, Benjamin Tardivel, and François PiuzziEvan G. Robertson and John P. Simons pp 969–973 DOI: 10.1021/jp003152p

Infrared Spectra of Large H2O Clusters:  New Understanding of the Elusive Bending Mode of Ice J. Paul DevlinJoanna SadlejVictoria Buch pp 974–983 DOI: 10.1021/jp003455j

A Determination of the Structure of the Intramolecular Charge Transfer State of 4-Dimethylaminobenzonitrile (DMABN) by Time-Resolved Resonance Raman Spectroscopy W. M. Kwok, C. Ma, P. Matousek, A. W. Parker, D. Phillips, W. T. Toner, M. Towrie, and S. Umapathy pp 984–990 DOI: 10.1021/jp003705w

Temperature, Pressure and Solvent Dependence of Positronium Reactivity toward Nitrobenzene Debarshi Gangopadhyay, D. Sanyal, Bichitra Nandi Ganguly, Tapas Mukherjee, Sanjay Kumar, D. Banerjee, Binayak Dutta-Roy, and Rangalal Bhattacharya pp 991–994 DOI: 10.1021/jp0023765

Nitrobenzene Isomers Miroslav Polášek and František TureekPascal Gerbaux and Robert Flammang pp 995–1010 DOI: 10.1021/jp003454r

A Fourier Transform Ion Cyclotron Resonance Study of theTemperature and Isotope Effects on the Kinetics of Low-Pressure Association Reactions of Protonated Dimethyl Ether with Dimethyl Ether Travis D. Fridgen and Terry B. McMahon pp 1011–1019 DOI: 10.1021/jp0030948

Alkyl Nitrate, Hydroxyalkyl Nitrate, and Hydroxycarbonyl Formation from the NOx−Air Photooxidations of C5−C8 n-Alkanes Janet Arey, Sara M. Aschmann, Eric S. C. Kwok, and Roger Atkinson pp 1020–1027 DOI: 10.1021/jp003292z

Direct Experimental Evidence for Reactions between Dissolved Acid Halide and Chlorine Nitrate J. J. Gilligan and A. W. Castleman, Jr. pp 1028–1032 DOI: 10.1021/jp0034978

Dipole-Bound Anions of Adenine−Water Clusters. Ab Initio Study A. F. Jalbout and L. Adamowicz pp 1033–1038 DOI: 10.1021/jp002496c

Gas-Phase Conformations of 3-Buten-2-ol from Density-Functional Theoretical Results Together with Electron-Diffraction and Vibrational Spectroscopic Data I. F. Shishkov, S. Shlykov, B. Rousseau, Z. H. Peng, C. Van Alsenoy, and H. J. GeiseO. N. KataevaW. A. Herrebout and B. Van der Veken pp 1039–1049 DOI: 10.1021/jp002616g

Conformational Preferences of Neurotransmitters:  Norephedrine and the Adrenaline Analogue, 2-Methylamino-1-phenylethanol Patrick Butz, Romano T. Kroemer, Neil A. Macleod, Evan G. Robertson, and John P. Simons pp 1050–1056 DOI: 10.1021/jp003121u

Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones:  Application of Theory and Experiment to Calphostin C Anindya Datta, Pradipta Bandyopadhyay, Jin Wen, Jacob W. Petrich, and Mark S. Gordon pp 1057–1060 DOI: 10.1021/jp0035941

Ab Initio Studies on the Mechanism of Tyrosine Coupling Igor L. Shamovsky, Richard J. Riopelle, and Gregory M. Ross pp 1061–1070 DOI: 10.1021/jp003693e

Dipole-Bound Anions to Adenine−Imidazole Complex. Ab Initio Study A. F. Jalbout and L. Adamowicz pp 1071–1073 DOI: 10.1021/jp003188h

Structure, Disorder, and Molecular Dynamics in Zn(d,l-histidine)2:  EPR of Copper Ion Dopants, X-ray Diffraction, and Calorimetric Studies Sergio D. Dalosto and Rafael CalvoJosé L. Pizarro and María I. Arriortua pp 1074–1085 DOI: 10.1021/jp003167n Supporting Info

Intrinsic and Environmental Effects on the Kinetic and Thermodynamics of Linkage Isomerization in Nitritopentaamminecobalt(III) Complex Ilaria CiofiniCarlo Adamo pp 1086–1092 DOI: 10.1021/jp003551k

Comparison of the Activation Free Energies for Viscous Flow and for Diffusion in Dilute Solutions, Derivation of the Expression for the Effect of the Solute on the Activation Free Energy of Diffusion of the Solvent, and Application to Solutions of N,N-Dimethylformamide in Water, Methanol, and Acetonitrile Kenneth Hickey and W. Earle WaghorneAntonio Sacco pp 1093–1096 DOI: 10.1021/jp003027d

Issue 07

Unusual Photophysical Properties of Coumarin-151 Sanjukta Nad and Haridas Pal pp 1097–1106 DOI: 10.1021/jp003157m

Photoreactivity of Cr(CO)4(2,2‘-Bipyridine): Quantum Chemistry and Photodissociation Dynamics Dominique Guillaumont, Antonin Vlek, Jr., and Chantal Daniel pp 1107–1114 DOI: 10.1021/jp994435o

H-Atom Product Channels in the Photodissociation of CH3Cl, CH3Br, and CH3I at 121.6 nm Gabriel Amaral, Kesheng Xu, and Jingsong Zhang pp 1115–1120 DOI: 10.1021/jp0028507

Crystal Structure of Magnesiumphthalocyanine and Its Polarized Reflection Spectra J. Mizuguchi pp 1121–1124 DOI: 10.1021/jp0027896

Electronic Characterization of 1-Keto-4-thioketo-3,6-diphenylpyrrolo[3,4-c]pyrrole in Solution and in the Solid State J. Mizuguchi pp 1125–1130 DOI: 10.1021/jp0027905

Structural Characterization of 9-Cyanoanthracene−(Ar)n (n = 0−3) by Rotational Coherence Spectroscopy Kazuhiro Egashira, Yasuhiro Ohshima, and Okitsugu Kajimoto pp 1131–1139 DOI: 10.1021/jp0035378

Isomers of C70 Dimer T. Heine, F. Zerbetto, G. Seifert, and P. W. Fowler pp 1140–1143 DOI: 10.1021/jp0036036 Supporting Info

Ionization of Atmospheric Gases Containing Ozone and Carbonyl Sulfide. Formation and Reactivity of SO+ Ions Fulvio Cacace, Giulia de Petris, Marzio Rosi, and Anna Troiani pp 1144–1149 DOI: 10.1021/jp003656n

Reactivities of d-Mannitol and Related Alcohols toward Chromium(VI) and Chromium(IV) Joaquin F. Perez-Benito, Conchita Arias, and Rosa M. Rodriguez pp 1150–1157 DOI: 10.1021/jp001848c

Laser Flash Photolysis Studies of the Reaction of Arylhalocarbenes with Tetramethylethylene as a Function of Solvent Sol Çelebi, Meng-Lin Tsao, and Matthew S. Platz pp 1158–1162 DOI: 10.1021/jp002944g

Long Range π-Type Hydrogen Bond in the Dimers (HF)2, (H2O)2, and H2O−HF Li Zhi-Ru, Wu Di, Li Ze-Sheng, Huang Xu-Ri, Fu-Ming Tao, and Sun Chia-Chung pp 1163–1168 DOI: 10.1021/jp0029313

Ab Initio Study of the Crystallographic Solvation Pattern of the Cytosine-Guanine Base Pair in DNA Federico Moroni, Antonino Famulari, and Mario Raimondi pp 1169–1174 DOI: 10.1021/jp0028195

First-Principles Investigation of the Boron and Aluminum Carbides BC and AlC and Their Anions BC- and AlC-. 1 Demeter Tzeli and Aristides Mavridis pp 1175–1184 DOI: 10.1021/jp003258k

Reaction Pathways of Singlet Silylene and Singlet Germylene with Water, Methanol, Ethanol, Dimethyl Ether, and Trifluoromethanol:  An ab Initio Molecular Orbital Study Michael W. Heaven, Gregory F. Metha, and Mark. A. Buntine pp 1185–1196 DOI: 10.1021/jp002873l Supporting Info

Hoogsteen and Stacked Structures of the 9-Methyladenine···1-Methylthymine Pair Are Populated Equally at Experimental Conditions:  Ab Initio and Molecular Dynamics Study Filip Ryjáek, Ola Engkvist, Jaroslav Vacek, Martin Kratochvíl, and Pavel Hobza pp 1197–1202 DOI: 10.1021/jp003078a

A Quantum Chemical Theoretical Study of Decomposition Pathways of N9 (C2v) and N9+ (C2v) Clusters Qian Shu Li and Li Jie Wang pp 1203–1207 DOI: 10.1021/jp003461f

Ionic Dissociation of Perchloric Acid in Microsolvated Clusters Kevin H. Weber and Fu-Ming Tao pp 1208–1213 DOI: 10.1021/jp002932v

Energy Transfer to the Low-Energy Triplet States of 1,3-Dicarbonylazomethine Dyes:  The Role of Unique Geometries and Nonadiabatic Behavior Faraj Abu-Hasanayn and William G. Herkstroeter pp 1214–1222 DOI: 10.1021/jp002793h Supporting Info

Comment to the Moudrakovski et al. Letter, “Hydrate Layers on Ice Particles and Superheated Ice:  A 1H NMR Microimaging Study” Laura A. Stern, Stephen H. Kirby, and William B. Durham pp 1223–1224 DOI: 10.1021/jp994130+

Issue 08

Announcement from the American Chemical Society Division of Physical Chemistry pp 7–8 DOI: 10.1021/jp0103171

To The Journal of Physical Chemistry Authors and Reviewers p 1225 DOI: 10.1021/jp004633b

Formation of CH3CFCl+ from Photoionization of CH3CFCl2:  An Application of Threshold Photoelectron Photoion Coincidence (TPEPICO) Technique Su-Yu ChiangYu-Chang Lee and Yuan-Pern Lee pp 1226–1231 DOI: 10.1021/jp002823g

Diffusion of Aromatic Hydrocarbons in n-Alkanes and Cyclohexanes Bruce A. Kowert, Nhan C. Dang, Kurtis T. Sobush, and Louis G. Seele III pp 1232–1237 DOI: 10.1021/jp003002e

Ultrafast Energy Equilibration in Hydrogen-Bonded Liquids A. J. Lock, S. Woutersen, and H. J. Bakker pp 1238–1243 DOI: 10.1021/jp003158e

Gas-Phase Spectroscopy of the Unstable Acetonitrile N-Oxide Molecule, CH3CNO Tibor Pasinszki and Nicholas P. C. Westwood pp 1244–1253 DOI: 10.1021/jp002851z

Valence Orbital Electron Momentum Spectroscopy For N2O Feng Wang, Michael J. Brunger, and Frank P. Larkins pp 1254–1259 DOI: 10.1021/jp0031909

Collision Energy Dependence on the Microsolvated SN2 Reaction of F-(H2O) with CH3Cl:  A Full Dimensional Ab Initio Direct Dynamics Study Hiroto Tachikawa pp 1260–1266 DOI: 10.1021/jp003252v

A Confined Electron Spherical Void Model in Sonoluminescence Zhongzhu Liu, Liangying Yu, and Jun Luo pp 1267–1269 DOI: 10.1021/jp000686h

Factors Affecting the Rate of Decay of the First Excited Singlet State of Molecular Oxygen O2(a1Δg) in Supercritical Fluid Carbon Dioxide David R. Worrall, Ayman A. Abdel-Shafi, and Francis Wilkinson pp 1270–1276 DOI: 10.1021/jp002977w

Determination of the Equilibrium Constant and Thermodynamic Parameters for the Reaction of Pentadienyl Radicals with O2 Régis Zils, Satoshi Inomata, Takashi Imamura, Akira Miyoshi, and Nobuaki Washida pp 1277–1282 DOI: 10.1021/jp0031505

Molecular Dynamics Simulation Study of the Influence of Conformation on the Solvation Thermodynamics of 1,2-Dimethoxyethane and 1,2-Dimethoxypropane in Aqueous Solution Grant D. Smith and Dmitry Bedrov pp 1283–1287 DOI: 10.1021/jp003424o

Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies Eugene S. Kryachko, Minh Tho Nguyen, and Thérèse Zeegers-Huyskens pp 1288–1295 DOI: 10.1021/jp001031j Supporting Info

Theoretical Studies of Competing Reaction Pathways and Energy Barriers for Alkaline Ester Hydrolysis of Cocaine Chang-Guo Zhan and Donald W. Landry pp 1296–1301 DOI: 10.1021/jp0023157

Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard III* pp 1302–1314 DOI: 10.1021/jp0026181 Supporting Info

Binding Energy in and Equilibrium Constant of Formation for the Dodecahedrane Compounds He@C20H20 and Ne@C20H20 Hugo A. Jiménez-Vázquez and Joaquín TamarizR. James Cross pp 1315–1319 DOI: 10.1021/jp0027243

Bonding of α-Dicarbonyls to Nickel:  Structural and Vibrational Analysis Alain Rochefort and Peter McBreen pp 1320–1325 DOI: 10.1021/jp002867p

Quantum/Classical Mechanical Comparison of Cation−π Interactions between Tetramethylammonium and Benzene Clifford Felder, Hua-Liang Jiang, Wei-Liang Zhu, Kai-Xian Chen, Israel Silman, Simone A. Botti, and Joel L. Sussman pp 1326–1333 DOI: 10.1021/jp002933n

Ab Initio MCSCF Study on Eight π-Electron Heterocyclic Conjugated Systems:  Energy Component Analysis of the Pseudo-Jahn−Teller Distortion from Planarity Azumao ToyotaMasahiro Shiota, Yukihiko Nagae, and Shiro Koseki pp 1334–1342 DOI: 10.1021/jp003102k

Internal Bond Rotation in Substituted Methyl Radicals, H2B−CH2, H3C−CH2, H2N−CH2, and HO−CH2:  Hardness Profiles Tadafumi Uchimaru, Asit K. Chandra, Shun-ichi Kawahara, Kazunari Matsumura, Seiji Tsuzuki, and Masuhiro Mikami pp 1343–1353 DOI: 10.1021/jp003257s

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical Jiří Pittner, Petr Nachtigall, and Petr ČárskyIvan Huba pp 1354–1356 DOI: 10.1021/jp0032199

An ab Initio Study of Hydrogen Bonding Effects on the 15N and 1H Chemical Shielding Tensors in the Watson−Crick Base Pairs Jiří Czernek pp 1357–1365 DOI: 10.1021/jp003471g Supporting Info

Simple Scheme To Evaluate Crystal Nonlinear Susceptibilities: Semiempirical AM1 Model Investigation of 3-Methyl-4-nitroaniline Crystal Frédéric Castet and Benoît Champagne pp 1366–1370 DOI: 10.1021/jp003746s

Nitromethyl Radical, Cation, and Anion. A Neutralization and Electron Photodetachment−Reionization Mass Spectrometric and ab Initio Computational Study of [C,H2,N,O2] Isomers Miroslav Polášek and František Tureek pp 1371–1382 DOI: 10.1021/jp002758a

A Study of Silver (I) Ion−Organonitrile Complexes:  Ion Structures, Binding Energies, and Substituent Effects %Pages 716 and 718. The captions to Figures 5, 6, and 9 do not match the artwork. These three figures should appear as Tamer Shoeib, Houssain El Aribi, K. W. Michael Sun, and Alan C. Hopkinson*: pp 1383–1384 DOI: 10.1021/jp010371h

Issue 09

Introduction to Harold Johnston Festschrift p 1385 DOI: 10.1021/jp010054a

Cover Art Description, pp 1386–1387 DOI: 10.1021/jp004445l

Autobiographical Sketch of Harold Johnston pp 1388–1390 DOI: 10.1021/jp0040953

Biographical Notes of Harold Johnston p 1391 DOI: 10.1021/jp004096v

Coauthors of Harold Johnston p 1392 DOI: 10.1021/jp004098f

Bibliography of Harold Johnston, pp 1393–1410 DOI: 10.1021/jp004097n

Uptake of Methanol Vapor in Sulfuric Acid Solutions Sean M. Kane and Ming-Taun Leu pp 1411–1415 DOI: 10.1021/jp001707a

Temperature-Dependent Rate Coefficients for the Reactions of Br(2P3/2), Cl(2P3/2), and O(3PJ) with BrONO2 R. Soller, J. M. Nicovich, and P. H. Wine pp 1416–1422 DOI: 10.1021/jp001947q

Kinetics of CH2ClO Radical Reactions with O2 and NO, and the Unimolecular Elimination of HCl Fuxiang Wu and Robert W. Carr pp 1423–1432 DOI: 10.1021/jp001953m

Homogeneous Freezing of Concentrated Aqueous Nitric Acid Solutions at Polar Stratospheric Temperatures Dara Salcedo, Luisa T. Molina, and Mario J. Molina pp 1433–1439 DOI: 10.1021/jp001639s

Methylsulfonyl Radical Unimolecular Dissociation Studied by Deep-UV Ultrafast Photoionization Spectroscopy J. C. Owrutsky, H. H. Nelson, and A. P. Baronavski pp 1440–1444 DOI: 10.1021/jp001985+

Rates of Reaction for Cyclopropane and Difluoromethoxydifluoromethane with Hydroxyl Radicals Edmond W. Wilson, Jr., Amber A. Sawyer, and Holly A. Sawyer pp 1445–1448 DOI: 10.1021/jp002327s

Assessing Effects of Rate Parameter Changes on Ozone Models Using Sensitivity Analysis Gregory P. SmithManvendra K. DubeyDouglas E. KinnisonPeter S. Connell pp 1449–1455 DOI: 10.1021/jp002329c Supporting Info

Rate Constants for the Reactions of Chlorine Atoms with Deuterated Methanes:  Experiment and Theory Gwen D. Boone, Frederick Agyin, David J. Robichaud, Fu-Ming Tao, and Scott A. Hewitt pp 1456–1464 DOI: 10.1021/jp0027290 Supporting Info

H + NO2 Channels in the Photodissociation of HONO at 193.3 nm Gabriel Amaral, Kesheng Xu, and Jingsong Zhang pp 1465–1475 DOI: 10.1021/jp002521e

Relating State-Dependent Cross Sections to Non-Arrhenius Behavior for the Cl + CH4 Reaction Hope A. MichelsenWilliam R. Simpson pp 1476–1488 DOI: 10.1021/jp0016784

Revisiting the Hammond Postulate:  The Role of Reactant and Product Ionic States in Regulating Barrier Heights, Locations, and Transition State Frequencies Neil M. Donahue pp 1489–1497 DOI: 10.1021/jp001004t

Near-Field Influence on Barrier Evolution in Symmetric Atom Transfer Reactions:  A New Model for Two-State Mixing Heather A. Rypkema, Neil M. Donahue, and James G. Anderson pp 1498–1506 DOI: 10.1021/jp002393u

High-Pressure Flow Reactor Product Study of the Reactions of HOx + NO2: The Role of Vibrationally Excited Intermediates Timothy J. Dransfield, Neil M. Donahue, and James G. Anderson pp 1507–1514 DOI: 10.1021/jp002391+

Constraining the Mechanism of OH + NO2 Using Isotopically Labeled Reactants:  Experimental Evidence for HOONO Formation Neil M. Donahue, Ralf Mohrschladt, Timothy J. Dransfield, and James G. AndersonManvendra K. Dubey pp 1515–1520 DOI: 10.1021/jp0035582

The NOx−HNO3 System in the Lower Stratosphere:  Insights from In Situ Measurements and Implications of the JHNO3−[OH] Relationship K. K. Perkins, T. F. Hanisco, R. C. Cohen, L. C. Koch, R. M. Stimpfle, P. B. Voss, G. P. Bonne, E. J. Lanzendorf, J. G. Anderson, P. O. Wennberg, R. S. Gao, L. A. Del Negro, R. J. Salawitch, C. T. McElroy, E. J. Hintsa, M. Loewenstein, and T. P. Bui pp 1521–1534 DOI: 10.1021/jp002519n

Establishing the Dependence of [HO2]/[OH] on Temperature, Halogen Loading, O3, and NOx Based on in Situ Measurements from the NASA ER-2 E. J. Lanzendorf, T. F. Hanisco, P. O. Wennberg, R. C. Cohen, R. M. Stimpfle, J. G. Anderson, R. S. Gao, J. J. Margitan, and T. P. Bui pp 1535–1542 DOI: 10.1021/jp002384l

Sources, Sinks, and the Distribution of OH in the Lower Stratosphere T. F. Hanisco, E. J. Lanzendorf, P. O. Wennberg, K. K. Perkins, R. M. Stimpfle, P. B. Voss, J. G. Anderson, R. C. Cohen, D. W. Fahey, R. S. Gao, E. J. Hintsa, R. J. Salawitch, J. J. Margitan, C. T. McElroy, and C. Midwinter pp 1543–1553 DOI: 10.1021/jp002334g

Mechanism of HOx Formation in the Gas-Phase Ozone−Alkene Reaction. 1. Direct, Pressure-Dependent Measurements of Prompt OH Yields Jesse H. Kroll, James S. Clarke, Neil M. Donahue, and James G. Anderson Kenneth L. Demerjian pp 1554–1560 DOI: 10.1021/jp002121r

Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. 1. 1-Naphthyl + Ethyne Henning Richter, Oleg A. Mazyar, Raman Sumathi, William H. Green, Jack B. Howard, and Joseph W. Bozzelli pp 1561–1573 DOI: 10.1021/jp002428q Supporting Info

Reactions of NO+ with Isomeric Butenes from 225 to 500 K Anthony J. Midey, Skip Williams, and A. A. Viggiano pp 1574–1578 DOI: 10.1021/jp0019005

Catalysis by NOx as the Main Cause of the Spring to Fall Stratospheric Ozone Decline in the Northern Hemisphere Paul J. Crutzen and Christoph Brühl pp 1579–1582 DOI: 10.1021/jp001984h

Rate Constant Measurements for the Reaction of HO2 with O3 from 200 to 300 K Using a Turbulent Flow Reactor Scott C. Herndon, Peter W. Villalta, David D. Nelson, John T. Jayne, and Mark S. Zahniser pp 1583–1591 DOI: 10.1021/jp002383t

NO2 Quantum Yield from the 248 nm Photodissociation of Peroxynitric Acid (HO2NO2) Coleen M. Roehl, Troy L. Mazely, Randall R. Friedl, Yumin Li, Joseph S. Francisco, and Stanley P. Sander pp 1592–1598 DOI: 10.1021/jp001982x

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH2FBr, CHFBr2, CHFClBr, CHCl2Br, and CHClBr2 Florent Louis, Carlos A. Gonzalez, Robert E. Huie, and Michael J. Kurylo pp 1599–1604 DOI: 10.1021/jp001923j Supporting Info

Reaction of Hydroxyl Radical with Nitric Acid:  Insights into Its Mechanism Steven S. Brown, James B. Burkholder, Ranajit K. Talukdar, and A. R. Ravishankara pp 1605–1614 DOI: 10.1021/jp002394m

Unimolecular Reaction Kinetics of CF2ClCF2CH3 and CF2ClCF2CD3:  Experimental Evidence for a Novel 1,2-FCl Rearrangement Pathway Maria O. Burgin, George L. Heard, Jaime M. Martell, and Bert E. Holmes pp 1615–1621 DOI: 10.1021/jp002511d

1,2-FCl Rearrangement as an Intermediate Step in the Unimolecular 1,3-HCl Elimination from Chlorofluoropropanes George L. Heard and Bert E. Holmes pp 1622–1625 DOI: 10.1021/jp0025126

Slowing and Speeding Molecular Beams by Means of a Rapidly Rotating Source Manish Gupta and Dudley Herschbach pp 1626–1637 DOI: 10.1021/jp002640u

Heat of Formation of OBrO:  Experimental Photoionization Study R. Bruce KlemmR. Peyton Thorn, Jr. and Louis J. StiefThomas J. Buckley and Russell D. Johnson, III pp 1638–1642 DOI: 10.1021/jp002397z

Chemical Kinetics of the NaO (A 2Σ+) + O(3P) Reaction J. Griffin, D. R. Worsnop, R. C. Brown, C. E. Kolb, and D. R. Herschbach pp 1643–1648 DOI: 10.1021/jp002641m

Surface Structural Studies of Methanesulfonic Acid at Air /Aqueous Solution Interfaces Using Vibrational Sum Frequency Spectroscopy Heather C. Allen, Elizabeth A. Raymond, and Geraldine L. Richmond pp 1649–1655 DOI: 10.1021/jp0032964

Oxygen Isotope Effects in the Oxidation of Methane to Carbon Monoxide Ralph E. Weston, Jr. pp 1656–1661 DOI: 10.1021/jp002019u

Symmetry Breaking and the Molecular Structure of NO3+ Charles E. MillerJoseph S. Francisco pp 1662–1668 DOI: 10.1021/jp002349e

Use of Quantum Methods with Transition State Theory:  Application to H-Atom Metathesis Reactions Juan P. Senosiain, Charles B. Musgrave, and David M. Golden pp 1669–1675 DOI: 10.1021/jp002424l

Issue 10

Direct Observation of Resonance Motion in Complex Elimination Reactions:  Femtosecond Coherent Dynamics in Reduced Space Carsten Kötting, Eric W.-G. Diau, John E. Baldwin, and Ahmed H. Zewail pp 1677–1682 DOI: 10.1021/jp0041499

Ultrafast Surface Dynamics Studied with Femtosecond Sum Frequency Generation Sylvie Roke, Aart W. Kleyn, and Mischa Bonn pp 1683–1686 DOI: 10.1021/jp004167q

Femtosecond Fluorescence Anisotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminum(III) Tris(8-hydroxyquinoline) E. van Veldhoven, H. Zhang, and M. Glasbeek pp 1687–1692 DOI: 10.1021/jp003540r

Evidence of a Double Surface Crossing between Open- and Closed-Shell Surfaces in the Photodissociation of Cyclopropyl Iodide Pamela A. Arnold, Bogdan R. Cosofret, Scott M. Dylewski, Paul L. Houston, and Barry K. Carpenter pp 1693–1701 DOI: 10.1021/jp0037504

Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture Aleksey Vishnyakov, Alexander P. Lyubartsev, and Aatto Laaksonen pp 1702–1710 DOI: 10.1021/jp0007336

Map for the Relaxation Dynamics of Hot Photoelectrons Injected into Liquid Water via Anion Threshold Photodetachment and above Threshold Solvent Ionization Victor H. Vilchiz, Jeremiah A. Kloepfer, Amy C. Germaine, Victor A. Lenchenkov, and Stephen E. Bradforth pp 1711–1723 DOI: 10.1021/jp003974m

Solvent−Solute Interactions Probed by Picosecond Transient Raman Spectroscopy:  Vibrational Relaxation and Conformational Dynamics in S1 trans-4,4‘-Diphenylstilbene James D. Leonard, Jr. and Terry L. Gustafson pp 1724–1730 DOI: 10.1021/jp002586h

Excited-State Intramolecular Proton Transfer in 10-Hydroxybenzo[h]quinoline Pi-Tai Chou, Youn-Chan Chen, Wei-Shan Yu, Yi-Hsuan Chou, Ching-Yen Wei, and Yi-Ming Cheng pp 1731–1740 DOI: 10.1021/jp002942w

Reaction Dynamics of a Photochromic Fluorescing Dithienylethene J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, S. Tretiak, K. Tsyganenko, K. Kuldova, H. P. Trommsdorff, and C. Kryschi pp 1741–1749 DOI: 10.1021/jp0031956

An Extremely Small Reorganization Energy of Electron Transfer in Porphyrin−Fullerene Dyad Hiroshi Imahori, Nikolai V. Tkachenko, Visa Vehmanen, Koichi Tamaki, Helge Lemmetyinen, Yoshiteru Sakata, and Shunichi Fukuzumi pp 1750–1756 DOI: 10.1021/jp003207n Supporting Info

Synthesis and Excited State Dynamics of μ-Oxo Group IV Metal Phthalocyanine Dimers:  A Laser Photoexcitation Study Anna Paola Pelliccioli, Kevin Henbest, Gwanghoon Kwag, Terri R. Carvagno, Malcolm E. Kenney, and Michael A. J. Rodgers pp 1757–1766 DOI: 10.1021/jp003599y

Time-Resolved Area-Normalized Emission Spectroscopy (TRANES):  A Novel Method for Confirming Emission from Two Excited States A. S. R. Koti, M. M. G. Krishna, and N. Periasamy pp 1767–1771 DOI: 10.1021/jp004361c

An Infrared and X-ray Absorption Study of the Equilibria and Structures of Chromate, Bichromate, and Dichromate in Ambient Aqueous Solutions Markus M. Hoffmann, John G. Darab, and John L. Fulton pp 1772–1782 DOI: 10.1021/jp0027041

Electronic Structures of Very Strong, Neutral Bases Igor Novak, Xuming Wei, and Wee Shong Chin pp 1783–1788 DOI: 10.1021/jp003430k

Solvation of Mg(ClO4)2 in Deuterated Acetonitrile Studied by Means of Vibrational Spectroscopy Jae-Nam Cha, Byeong-Seo Cheong, and Han-Gook Cho pp 1789–1796 DOI: 10.1021/jp003751w

Quasiclassical Kinetics of the H2 + H2 Reaction and Dissociation A. CeballosE. Garcia and A. RodriguezA. Laganà pp 1797–1804 DOI: 10.1021/jp002727f

Determination of Rate Constants of Formation of O2(1Σg+), O2(1Δg), and O2(3Σg-) in the Quenching of Triplet States by O2 for Compounds with Incomplete Intersystem Crossing Farokh Shafii and Reinhard Schmidt pp 1805–1810 DOI: 10.1021/jp002847n

Charge-Transfer and Non-Charge-Transfer Processes Competing in the Sensitization of Singlet Oxygen:  Formation of O2(1Σg+), O2(1Δg), and O2(3Σg-) during Oxygen Quenching of Triplet Excited Naphthalene Derivatives Reinhard Schmidt, Farokh Shafii, Claude Schweitzer, Ayman A. Abdel-Shafi, and Francis Wilkinson pp 1811–1817 DOI: 10.1021/jp002848f

Observation of the Turnover between the Solvent Friction (Overdamped) and Tunneling (Nonadiabatic) Charge-Transfer Mechanisms for a Au/Fe(CN)63-/4- Electrode Process and Evidence for a Freezing Out of the Marcus Barrier Dimitri E. Khoshtariya and Tina D. DolidzeLeonid D. Zusman and David H. Waldeck pp 1818–1829 DOI: 10.1021/jp0041095

Kinetic Study of the Mechanism of the Low-Temperature Pyrolysis of Vinyl Bromide Patricia Ann Laws, Bradley D. Hayley, Lori M. Anthony, and John M. Roscoe pp 1830–1837 DOI: 10.1021/jp0031911

Infrared Spectroscopic Investigation of the Heterogeneous Reaction of HNO3 and NaCl(100) David Sporleder and George E. Ewing pp 1838–1846 DOI: 10.1021/jp0034729

Ab Initio MO Study of the Triplet C3H4 Potential Energy Surface and the Reaction of C(3Pj) with Ethylene, C2H4 Trung Ngoc Le, Hwa-yu Lee, Alexander M. Mebel, and Ralf I. Kaiser pp 1847–1856 DOI: 10.1021/jp0034269

Regioreversed Thermal and Photochemical Reduction of 10-Methylacridinium and 1-Methylquinolinium Ions by Organosilanes and Oraganostannanes Shunichi Fukuzumi, Morifumi Fujita, Souta Noura, Kei Ohkubo, Tomoyoshi Suenobu, Yasuyuki Araki, and Osamu Ito pp 1857–1868 DOI: 10.1021/jp003518y

A Combined Experimental and Theoretical Study of the Homogeneous, Unimolecular Decomposition Kinetics of 3-Chloropivalic Acid in the Gas Phase Gabriel Chuchani, Alexandra Rotinov, Juan Andrés, Luís R. Domingo, and V. Sixte Safont pp 1869–1875 DOI: 10.1021/jp003560t

Spectroscopy of Hydrothermal Reactions 15. The pH and Counterion Effects on the Decarboxylation Kinetics of the Malonate System N. R. Gunawardena and T. B. Brill pp 1876–1881 DOI: 10.1021/jp003612e

Collision-Induced Dissociation in Quadrupole Ion Traps: Application of a Thermal Model to Diatomic Ions Douglas E. Goeringer, Douglas C. Duckworth, and Scott A. McLuckey pp 1882–1889 DOI: 10.1021/jp0040289

Infrared Spectroscopic Studies of Binary Solutions of Nitric Acid and Water and Ternary Solutions of Nitric Acid, Sulfuric Acid, and Water at Room Temperature:  Evidence for Molecular Nitric Acid at the Surface Husheng Yang and Barbara J. Finlayson-Pitts pp 1890–1896 DOI: 10.1021/jp004224f

Silylene Does React with Carbon Monoxide:  Some Gas-Phase Kinetic and Theoretical Studies Rosa BecerraJ. Pat CannadyRobin Walsh pp 1897–1903 DOI: 10.1021/jp004259f

Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters:  The Equilibrium Structures of Trimer, Tetramer, and Pentamer Carlos GonzalezEdward C. Lim pp 1904–1908 DOI: 10.1021/jp0015776

Molecular Dynamics Simulation of Liquid H2O, MeOH, EtOH, Si(OMe)4, and Si(OEt)4, as a Function of Temperature and Pressure J. C. G. Pereira, C. R. A. Catlow, and G. D. Price pp 1909–1925 DOI: 10.1021/jp0018201

Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results Sándor KristyánAdrienn Ruzsinszky and Gábor I. Csonka pp 1926–1933 DOI: 10.1021/jp0018192

Theoretical Study of Uracil Tautomers. 2. Interaction with Water Eugene S. Kryachko, Minh Tho Nguyen, and Thérèse Zeegers-Huyskens pp 1934–1943 DOI: 10.1021/jp0019411

Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States Nadya Kobko and J. J. Dannenberg pp 1944–1950 DOI: 10.1021/jp001970b

A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems Daniel Sebastiani and Michele Parrinello pp 1951–1958 DOI: 10.1021/jp002807j

Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic Valences T. Mineva, V. Parvanov, I. Petrov, N. Neshev, and N. Russo pp 1959–1967 DOI: 10.1021/jp003458w

Direct Dynamic Studies on Tropospheric Reactivity of Fluorinated Ethanes:  Scope and Limitations of the General Reaction Parameter Method S. Sekušak and A. Sabljić pp 1968–1978 DOI: 10.1021/jp002846v Supporting Info

Theoretical Studies on the Potential Energy Surfaces of N8 Clusters Qian Shu Li and Li Jie Wang pp 1979–1982 DOI: 10.1021/jp003086r

An Accurate Description of the LiNe X 2Σ+, A 2Π, and B 2Σ+ States Ioannis S. K. Kerkines and Aristides Mavridis pp 1983–1987 DOI: 10.1021/jp003320d

Electronic Structure-Factor, Density Matrices, and Electron Energy Loss Spectroscopy of Conjugated Oligomers V. Chernyak, S. N. Volkov, and S. Mukamel pp 1988–2004 DOI: 10.1021/jp0033465

Methane to Methanethiol Conversion by FeS+. A Combined Experimental and Theoretical Study† Susanne Bärsch, Detlef Schröder, and Helmut SchwarzP. B. Armentrout pp 2005–2014 DOI: 10.1021/jp0035380

Thermal Decomposition Pathways and Rates for Silane, Chlorosilane, Dichlorosilane, and Trichlorosilane Stephen P. Walch and Christopher E. Dateo pp 2015–2022 DOI: 10.1021/jp003559u Supporting Info

Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes:  Toward a First Solvation Shell Model Thierry VisentinElise Kochanski and Robert MoszynskiAlain Dedieu pp 2023–2030 DOI: 10.1021/jp0036240

Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study Thierry VisentinElise Kochanski and Robert MoszynskiAlain Dedieu pp 2031–2038 DOI: 10.1021/jp003625s

Proton Potential in Acetylacetone Janez Mavri and Jože Grdadolnik pp 2039–2044 DOI: 10.1021/jp003667g

Proton Transfer Dynamics in Acetylacetone:  A Mixed Quantum-Classical Simulation of Vibrational Spectra Janez Mavri and Jože Grdadolnik pp 2045–2051 DOI: 10.1021/jp003671s

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis Jordi Poater, Miquel Solà, Miquel Duran, and Xavier Fradera pp 2052–2063 DOI: 10.1021/jp003655v

Charge-Transfer Complexes between the Amines (CH3)nNH3-n (n = 0−3) and the ClF Molecule:  An ab Initio and Density Functional Study on the Intermolecular Interaction Alfred Karpfen pp 2064–2072 DOI: 10.1021/jp003814a

Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations:  2. High Accuracy Enthalpies of Formation of Alcohols and Ethers DeLos F. DeTar pp 2073–2084 DOI: 10.1021/jp004000x Supporting Info

Molecular Structure of 2-Butanimine, an Unstable Imine, as Studied by Gas Electron Diffraction Combined with MP2 and DFT Calculations Toru Egawa and Shigehiro Konaka pp 2085–2090 DOI: 10.1021/jp004184f Supporting Info

Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes Christopher J. Cramer* and Jason Thompson pp 2091–2098 DOI: 10.1021/jp004379n Supporting Info

Optimal Control of Catalytic Methanol Conversion to Formaldehyde A. Faliks, R. A. Yetter, C. A. Floudas, S. L. Bernasek, M. Fransson, and H. Rabitz pp 2099–2105 DOI: 10.1021/jp000951z

Photochemistry of 2,2,4,4-Tetramethyl-3-thietan-1-ylidene:  A Heterocyclic Carbene with an Unusually Short Lifetime and Evidence for a Nonclassical Structure John R. Snoonian and Matthew S. Platz pp 2106–2111 DOI: 10.1021/jp0016840

Synthesis of Monomeric Me2GaD via a β-Hydrogen Elimination at High Temperatures. A Matrix-Isolation Study Jens Müller, Bob Wittig, and Sabine Bendix pp 2112–2116 DOI: 10.1021/jp0035277

A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept Ram Kinkar Roy, Nobuo Tajima, and Kimihiko Hirao pp 2117–2124 DOI: 10.1021/jp0040087

Comment on “Experimental Determination of the Dependence of OH Radical Yield on Photon Energy:  A Comparison with Theoretical Simulations” by Fulford et al. (J. Phys. Chem. A 1999, 103, 11345−11349) Jintana Meesungnoen, Abdelali Filali-Mouhim, Samlee Mankhetkorn, and Jean-Paul Jay-Gerin pp 2125–2126 DOI: 10.1021/jp002647b

Issue 11

Tribute to Aron Kuppermann pp 2127–2128 DOI: 10.1021/jp010296a

Autobiographical Notes of Aron Kuppermann pp 2129–2131 DOI: 10.1021/jp004063f

Self-Assessment of Scientific Contributions of Aron Kuppermann pp 2132–2134 DOI: 10.1021/jp010295i

Colleagues of Aron Kuppermann p 2135 DOI: 10.1021/jp0102926

Publications of Aron Kuppermann pp 2136–2141 DOI: 10.1021/jp010294q

Do Nitrogen-Atom-Containing Endohedral Fullerenes Undergo the Shrink-Wrap Mechanism? Baopeng Cao, Tikva Peres, R. James Cross, Jr., Martin Saunders, and Chava Lifshitz pp 2142–2146 DOI: 10.1021/jp001359c

Theoretical Investigations of Intramolecular Energy Transfer Rates and Pathways for Vinyl Bromide on an ab Initio Potential-Energy Surface Asif Rahaman and Lionel M. Raff pp 2147–2155 DOI: 10.1021/jp001696l

Trajectory Investigations of the Dissociation Dynamics of Vinyl Bromide on an ab Initio Potential-Energy Surface Asif Rahaman and Lionel M. Raff pp 2156–2172 DOI: 10.1021/jp001695t Supporting Info

Time-Dependent Quantum Mechanical Calculations on 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. ClaryAndrew J. Fisher pp 2173–2182 DOI: 10.1021/jp003839+

High Resolution Pulsed Field Ionization−Photoelectron Bands for CS2+(Ã2Πu):  An Experimental and Theoretical Study Jianbo LiuM. Hochlaf, G. Chambaud, and P. RosmusC. Y. Ng pp 2183–2191 DOI: 10.1021/jp001998n

Ab Initio Direct Dynamics Study of OOH + H → H2 + 3O2 Glenn M. Thurman and Rozeanne Steckler pp 2192–2197 DOI: 10.1021/jp001599s

On the Conical Intersection and the Possibility of a New Assignment for Molecular Systems Michael Baer pp 2198–2208 DOI: 10.1021/jp002574w

Quantum Mechanical Studies on the BrO + ClO Reaction Demetrios K. Papayannis, Agnie M. Kosmas, and Vasilios S. Melissas pp 2209–2215 DOI: 10.1021/jp002536c

Mechanistic and Energetic Details of Adduct Formation and σ-Bond Activation in Zr+(H2)n Clusters John E. Bushnell, Paul R. Kemper, Petra van Koppen, and Michael T. Bowers pp 2216–2224 DOI: 10.1021/jp003035u Supporting Info

Electron-Impact Spectroscopy Investigation of Diketene I. M. Xavier, Jr., K. N. Walzl, and M. R. Giorgi pp 2225–2227 DOI: 10.1021/jp003335b

Distribution of Rovibrational Product States for the “Prompt” Reaction H + D2(v = 0, j = 0−4) → HD(v‘ = 1,2, j‘) + D near 1.6 eV Collision Energy Brian D. Bean, Félix Fernández-Alonso, and Richard N. Zare pp 2228–2233 DOI: 10.1021/jp0027288

Photodissociation Dynamics of tert-Butyl Nitrite on Ag(111):  Characterization of Translationally and Internally Excited NO Fragments W. Zhao, C. Kim, and J. M. WhiteS. K. Kim pp 2234–2239 DOI: 10.1021/jp003101s

An Interpolated ab Initio Quantum Scattering Study of the Temperature Dependence of the CH3 + HBr → CH4 + Br Reaction Hua-Gen Yu and Gunnar Nyman pp 2240–2245 DOI: 10.1021/jp0035075

Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique Z. R. Xu and A. J. C. Varandas pp 2246–2250 DOI: 10.1021/jp0033364

Coriolis-Coupled Quantum Dynamics for O(1D) + H2 → OH + H Thomas E. Carroll and Evelyn M. Goldfield pp 2251–2256 DOI: 10.1021/jp0037854

Geometry, Energy, and Vibrational Frequencies of the Bis(dicyanomethylene)squarilium Dianion Bruno Lunelli, Magda Monari, and Andrea Bottoni pp 2257–2265 DOI: 10.1021/jp003580v Supporting Info

Photochemical Generation of Methane within NO−Ethene Heteroclusters Robert L. DeLeon, Eric F. Rexer, and James F. Garvey pp 2266–2269 DOI: 10.1021/jp0030793

Above-Threshold Effects in the Photodissociation and Photoionization of Iodobenzene Sujatha Unny, Yan Du, Langchi Zhu, Kaspars Truhins, and Robert J. GordonAkihiro Sugita and Masahiro KawasakiY. MatsumiRalph Delmdahl and David H. ParkerAttila Berces pp 2270–2280 DOI: 10.1021/jp003827o

Possible Mechanism of OH Frequency Shift Dynamics in Water Yuri Georgievskii and R. A. Marcus pp 2281–2284 DOI: 10.1021/jp0036700

A Quasiclassical Trajectory Study of the Cl + HCN → HCl + CN Reaction Dynamics. Microscopic Reaction Mechanism of the H(Cl) + HCN → H2(HCl) + CN Reactions Diego TroyaMiguel GonzálezGuosheng Wu and George C. Schatz pp 2285–2297 DOI: 10.1021/jp003371a

Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width Sergei Skokov, Shengli Zou, Joel M. Bowman, Thomas C. Allison, Donald G. Truhlar, Yongjing Lin, B. Ramachandran, Bruce C. Garrett, and Benjamin J. Lynch pp 2298–2307 DOI: 10.1021/jp003783j

Transition Moments between w3Πg State and the First Three 3Σu and 3Πu States of the Hydrogen Molecule Grażyna Staszewska pp 2308–2311 DOI: 10.1021/jp003781z

Equal Thermodynamic Distance and Equipartition of Forces Principles Applied to Binary Distillation Erik Sauar, Gino Siragusa, and Bjarne Andresen pp 2312–2320 DOI: 10.1021/jp003555p

Reactive Scattering Dynamics on Conically Intersecting Potential Energy Surfaces: The H + H2 Exchange Reaction Susanta Mahapatra, Horst Köppel, and Lorenz S. Cederbaum pp 2321–2329 DOI: 10.1021/jp003784b

Quantum Mechanical Calculation of Reaction Probabilities and Branching Ratios for the O(1D) + HD → OH(OD) + D(H) Reaction on the 1A‘ and 11A‘‘ Adiabatic Potential Energy Surfaces Marlies Hankel and Gabriel G. Balint-KurtiStephen K. Gray pp 2330–2339 DOI: 10.1021/jp003772q

Application of Quantum-Dressed Classical Mechanics:  Molecule Surface Scattering G. D. Billing pp 2340–2347 DOI: 10.1021/jp003338o

On the Quenching of Rovibrationally Excited Molecular Oxygen at Ultracold Temperatures N. Balakrishnan and A. Dalgarno pp 2348–2351 DOI: 10.1021/jp0034224

Beyond the Potential Energy Surface:  Ab initio Corrections to the Born−Oppenheimer Approximation for H2O David W. Schwenke pp 2352–2360 DOI: 10.1021/jp0032513 Supporting Info

Li + HF:  A Case Study to Develop Novel Computational Technologies for Reactive Scattering Antonio Laganà and Stefano Crocchianti pp 2361–2368 DOI: 10.1021/jp003506c

Dynamics of Dissociative Recombination of Molecular Ions:  Three-Body Breakup of Triatomic Di-Hydrides Sheldon Datz pp 2369–2373 DOI: 10.1021/jp003466c

Substituent Effects in the Binding of Alkali Metal Ions to Pyridines, Studied by Threshold Collision-Induced Dissociation and ab Initio Theory: The Methylpyridines M. T. Rodgers pp 2374–2383 DOI: 10.1021/jp004055z Supporting Info

Absorption Spectra of Trapped Electrons in Nonpolar Glasses:  Oscillator Strengths and Threshold Behaviors S. D. McGrane and S. Lipsky pp 2384–2390 DOI: 10.1021/jp0037706

Theoretical Modeling of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical Pei-Yin Lien, Ru-Min You, and Wei-Ping Hu pp 2391–2400 DOI: 10.1021/jp003260b Supporting Info

Potential Energy Surfaces for F−H2 and Cl−H2: Long-Range Interactions and Nonadiabatic Couplings Vincenzo Aquilanti, Simonetta Cavalli, Fernando Pirani, and Alessandro VolpiDavid Cappelletti* pp 2401–2409 DOI: 10.1021/jp003782r

A Mechanical Analogue of Monotropism:  Ordering of an Ensemble of Hemispheres Bruno Lunelli pp 2410–2413 DOI: 10.1021/jp003771y

Dynamics of the N(2D) + D2 Reaction from Crossed-Beam and Quasiclassical Trajectory Studies Nadia Balucani, Michele Alagia, Laura Cartechini, Piergiorgio Casavecchia, and Gian Gualberto VolpiLisa A. Pederson and George C. Schatz pp 2414–2422 DOI: 10.1021/jp0036238

Adiabatic Rotation, Centrifugal Sudden, and Exact Calculations of Rotationally Mediated Fermi Resonances in HOCl Shengli Zou, Sergei Skokov, and Joel M. Bowman pp 2423–2426 DOI: 10.1021/jp003773i

Branching Ratio and Pressure Dependent Rate Constants of Multichannel Unimolecular Decomposition of Gas-Phase α-HMX:  An Ab Initio Dynamics Study Shaowen Zhang and Thanh N. Truong pp 2427–2434 DOI: 10.1021/jp0043064

Production and Study of Triply Charged Diatomic Ions with Femtosecond Pulses:  Application to R. J. Verver, D. R. Matusek, and J. S. WrightG. N. GibsonR. Bhardwaj, S. Aseyev, D. M. Villeneuve, P. B. Corkum, and M. Yu. Ivanov pp 2435–2443 DOI: 10.1021/jp003914g

Collision-Induced Dissociation and Theoretical Studies of Cu+−Dimethyl Ether Complexes Hideya Koizumi, Xiao-Guang Zhang, and P. B. Armentrout* pp 2444–2452 DOI: 10.1021/jp003509p

Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface Kihyung SongWilliam L. Hase pp 2453–2457 DOI: 10.1021/jp003826w

Calculation of the Raman Spectrum of Photodissociating H2S around 195 nm Dimitris Skouteris, Bernd Hartke, and Hans-Joachim Werner pp 2458–2467 DOI: 10.1021/jp0036691

Adsorbate Vibrational Effects on the Photodesorption of CO from Cu(001) D. A. Micha and A. Santana pp 2468–2473 DOI: 10.1021/jp003619w

Quasi-Classical Trajectory Studies of the Insertion Reactions S(1D) + H2, HD, and D2 Sheng Der Chao and Rex T. Skodje pp 2474–2484 DOI: 10.1021/jp003184c

Issue 12

Tribute to William H. Miller pp 2485–2486 DOI: 10.1021/jp0103981

Autobiographical Sketch of William Hughes Miller pp 2487–2489 DOI: 10.1021/jp0101920

William Hughes Miller Biographical Notes p 2490 DOI: 10.1021/jp010193s

William H. Miller Research Group and Alumni p 2491 DOI: 10.1021/jp010194k

Publications of William H. Miller pp 2492–2501 DOI: 10.1021/jp010480w

State-to-State Reactive Scattering via Real L2 Wave Packet Propagation for Reduced Dimensionality AB + CD Reactions Sergei Skokov and Joel M. Bowman pp 2502–2508 DOI: 10.1021/jp0022151

Quantum and Classical Connections and Topological Phases:  A Study of a Perturbed Rotator Michael BaerGert D. Billing pp 2509–2514 DOI: 10.1021/jp002316z

Reactive and Nonreactive Quenching of OH(A 2Σ+) in Collisions with H Atoms George C. Schatz, Brent Fisher, Will Grande, Ken Kumayama, and Lisa A. Pederson pp 2515–2521 DOI: 10.1021/jp003092n

Quantum Dynamics of the CH4 + H → CH3 + H2 Reaction:  Full-Dimensional and Reduced Dimensionality Rate Constant Calculations Fermín Huarte-Larrañaga and Uwe Manthe pp 2522–2529 DOI: 10.1021/jp003579w

Application of Semirigid Vibrating Rotor Target Model to the Reaction of O(3P) + CH4 → CH3 + OH Ming-Liang Wang, Yi-Min Li, and John Z. H. Zhang pp 2530–2534 DOI: 10.1021/jp003768e

IVR Formulation of Miller's Correspondence Relations Kenneth G. Kay pp 2535–2545 DOI: 10.1021/jp0034675

Mean-Field Molecular Dynamics with Surface Hopping:  Application to the Aqueous Solvated Electron Kim F. Wong and Peter J. Rossky pp 2546–2556 DOI: 10.1021/jp0037652

Infrared Multiphoton Dissociation of Acetone in a Molecular Beam Cindy L. Berrie, Cheryl A. Longfellow, Arthur G. Suits, and Yuan T. Lee pp 2557–2562 DOI: 10.1021/jp003620v

Nonequilibrium Solvation and the Quantum Kramers Problem:  Proton Transfer in Aqueous Glycine Rakesh Karmacharya, Dimitri Antoniou, and Steven D. Schwartz pp 2563–2567 DOI: 10.1021/jp003596l

Comparing Models for Diffusion in Supercooled Liquids:  The Eutectic Composition of the Ag−Cu Alloy Charles F. Vardeman II and J. Daniel Gezelter pp 2568–2574 DOI: 10.1021/jp0035784

The Utility of Constraining Basis Function Indices When Using the Lanczos Algorithm to Calculate Vibrational Energy Levels Xiao-Gang Wang and Tucker Carrington, Jr. pp 2575–2581 DOI: 10.1021/jp003792s

Model Study of the Acid−Base Proton-Transfer Reaction of the ClH···OH2 Pair in Low-Polarity Solvents Ward H. Thompson and James T. Hynes pp 2582–2590 DOI: 10.1021/jp003880c

Semiclassical Dynamics in the Coherent Control of Nonadiabatic ICN Photodissociation Victor S. Batista and Paul Brumer pp 2591–2598 DOI: 10.1021/jp0035939

Correlation Functions and Thermal Rate Constants Hans O. Karlsson and Osvaldo Goscinski pp 2599–2603 DOI: 10.1021/jp003595t

On the Effect of Initial Rotation on Reactivity. A Multi-Configuration Time-Dependent Hartree (MCTDH) Wave Packet Propagation Study on the H + D2 and D + H2 Reactive Scattering Systems S. Sukiasyan and H.-D. Meyer pp 2604–2611 DOI: 10.1021/jp003767m

Brief Comments on Perturbation Theory of a Nonsymmetric Matrix:  The GF Matrix R. A. Marcus pp 2612–2616 DOI: 10.1021/jp004164d

A Hamiltonian with a Subset of Normal Modes for Studying Mode-Specific Energy Transfer in Intermolecular Collisions Tianying Yan and William L. Hase pp 2617–2625 DOI: 10.1021/jp003554x

Theoretical Description of Secondary Emission Reflecting Ultrafast Nonadiabatic Isomerization Susanne Hahn and Gerhard Stock pp 2626–2633 DOI: 10.1021/jp003788g

Highly Excited Bound and Low-Lying Resonance States of H2O Stephen K. GrayEvelyn M. Goldfield pp 2634–2641 DOI: 10.1021/jp003821z

Symmetry Friend or Foe:  Confluences of Conical Intersection Seams in Tetra-Atomic Molecules David R. Yarkony pp 2642–2645 DOI: 10.1021/jp003766u

Dynamical Aspects of Isomerization and Melting Transitions in [H2O]8 Daniel Laria, Javier Rodriguez, Christoph Dellago, and David Chandler pp 2646–2651 DOI: 10.1021/jp003955c

Semiclassical Theory for Tunneling of Electrons Interacting with Media Alexander L. Burin, Yuri A. Berlin, and Mark A. Ratner pp 2652–2659 DOI: 10.1021/jp0037697

Complete Electron Nuclear Dynamics Erik Deumens and Yngve Öhrn pp 2660–2667 DOI: 10.1021/jp003824b

Fingerprints of a Classical Resonance on the Eigenlevel Dynamics of the Corresponding Quantum Hamiltonian Srihari Keshavamurthy pp 2668–2676 DOI: 10.1021/jp003394p

A Relationship between Electron-Transfer Rates and Molecular Conduction Abraham Nitzan pp 2677–2679 DOI: 10.1021/jp003884h

Rotational Relaxation in a Nondipolar Supercritical Fluid:  Toluene in CO2 Ali Siavosh-Haghighi and John E. Adams pp 2680–2686 DOI: 10.1021/jp003787o

Fast Numerical Integrator for Stochastic Differential Equations with Nonstationary Multiplicative Noise Eli Hershkovitz and Rigoberto Hernandez pp 2687–2693 DOI: 10.1021/jp0037044

A Quantum Study on the Reaction between C(3P) and Acetylene Erasmo Buonomo and David C. Clary pp 2694–2707 DOI: 10.1021/jp003837p

Electron−Nuclear Coupling in the Classical Limit for the Electronic Degrees of Freedom F. Remacle and R. D. Levine pp 2708–2715 DOI: 10.1021/jp0042922

Interlocking Triplet Electronic States of Isocyanic Acid:  Sources of Nonadiabatic Photofragmentation Dynamics Edward F. Valeev, Wesley D. Allen, and Henry F. Schaefer IIIAttila G. CsászárAllan L. L. East pp 2716–2730 DOI: 10.1021/jp0039114

Predominance of Nonequilibrium Dynamics in the Photodissociation of Ketene in the Triplet State Alexey L. Kaledin, Jeonghee Seong, and Keiji Morokuma pp 2731–2737 DOI: 10.1021/jp003794c

Time-Dependent Reactive Scattering of the H- + H2 ↔ H2 + H- System Ralph Jaquet and Martin Heinen pp 2738–2747 DOI: 10.1021/jp0045078

Explosive Boiling of Water Films Adjacent to Heated Surfaces:  A Microscopic Description Yusheng Dou, Leonid V. Zhigilei, Nicholas Winograd, and Barbara J. Garrison pp 2748–2755 DOI: 10.1021/jp003913o

Toward Polyatomic Wave Packet Decomposition:  Final State Effects Kevin Resch, Valérie Blanchet, Albert Stolow, and Tamar Seideman pp 2756–2763 DOI: 10.1021/jp003666o

The Regularized Resolvent Transform for Quantum Dynamics Calculations, Vladimir A. Mandelshtam pp 2764–2769 DOI: 10.1021/jp0036689

Photodissociation Dynamics of Molecular Fluorine in an Argon Matrix Induced by Ultrashort Laser Pulses Galina Chaban, R. Benny Gerber, Mikhail V. Korolkov, Jörn Manz, Masha Y. Niv, and Burkhard Schmidt pp 2770–2782 DOI: 10.1021/jp004163l

Direct and Chaotic Ionization in the Presence of External Fields:  the Transition-State Theory Point of View Charles Jaffé and T. Uzer pp 2783–2791 DOI: 10.1021/jp0038761

Nearside−Farside Analysis of Differential Cross Sections:  Ar + HF Rotationally Inelastic Scattering T. W. J. Whiteley, C. Noli, and J. N. L. Connor pp 2792–2802 DOI: 10.1021/jp0100046

Semiclassical Quantization Using Invariant Tori:  A Gradient-Descent Approach Emmanuel TannenbaumEric J. Heller* pp 2803–2813 DOI: 10.1021/jp004371d

A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution Martin Čuma, Udo W. Schmitt, and Gregory A. Voth* pp 2814–2823 DOI: 10.1021/jp0038207

Quantum Rate Constants from Short-Time Dynamics:  An Analytic Continuation Approach Eunji Sim, Goran Krilov, and B. J. Berne pp 2824–2833 DOI: 10.1021/jp004307w

Scaling Rules for Resonance Dynamics near a Saddle Point:  The Pendulum as a Zero-Order Model Matthew P. Jacobson and Mark S. Child pp 2834–2841 DOI: 10.1021/jp0045080

Classical Fluctuating Charge Theories:  The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models Jorge Morales and Todd J. Martínez pp 2842–2850 DOI: 10.1021/jp003823j

Finite Temperature Correlation Functions via Forward−Backward Semiclassical Dynamics Eric Jezek and Nancy Makri pp 2851–2857 DOI: 10.1021/jp003838h

Classical Trajectory Study of Energy Transfer in Pyrazine−CO Collisions Cortney Higgins, Quan Ju, Natalie Seiser, and George W. FlynnSally Chapman pp 2858–2866 DOI: 10.1021/jp003980i Supporting Info

A Theoretical Study on Chirped Coherent Raman Spectroscopy Kenji MishimaKoichi Yamashita* pp 2867–2878 DOI: 10.1021/jp003592g

Modeling Proton Mobility in Acidic Zeolite Clusters. 3. A Sudden Approximation via Semiclassical Rate Theory Justin T. Fermann and Scott M. Auerbach pp 2879–2884 DOI: 10.1021/jp003822r

Quantum-Classical Dynamics in a Classical Bath Raymond Kapral pp 2885–2889 DOI: 10.1021/jp0037899

An Eikonal Treatment of Electronically Diabatic Photodissociation:  Branching Ratios of CH3I David A. Micha and Clifford D. Stodden pp 2890–2896 DOI: 10.1021/jp0037910

On the Origin of Pulse Shaping Control of Molecular Dynamics Moshe ShapiroPaul Brumer pp 2897–2902 DOI: 10.1021/jp003878l

Out-of-Plane Modes of cis-1,3,5-Hexatriene:  Frequency Shifts in the 21A1 and 11B1 Excited States Clemens Woywod, James A. Snyder, and John H. Frederick pp 2903–2910 DOI: 10.1021/jp0038254

Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene:  Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, and P. Zimmermann pp 2911–2924 DOI: 10.1021/jp003879d

Issue 13

Laser Excitation Spectra of Large Alkoxy Radicals Containing 5−12 Carbon Atoms Christopher C. Carter, Sandhya Gopalakrishnan, Jeffrey R. Atwell, and Terry A. Miller pp 2925–2928 DOI: 10.1021/jp004358t

Coherent Response of Hydrogen Bonds in Liquids Probed by Ultrafast Vibrational Spectroscopy Jens Stenger, Dorte Madsen, Jens Dreyer, Erik T. J. Nibbering, Peter Hamm, and Thomas Elsaesser pp 2929–2932 DOI: 10.1021/jp003153h

The Effect of Criegee-Intermediate Scavengers on the OH Yield from the Reaction of Ozone with 2-methylbut-2-ene David Johnson, Alison G. Lewin, and George Marston pp 2933–2935 DOI: 10.1021/jp003975e

How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights? Benjamin J. Lynch and Donald G. Truhlar pp 2936–2941 DOI: 10.1021/jp004262z Supporting Info

The Semiclassical Initial Value Representation:  A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations William H. Miller pp 2942–2955 DOI: 10.1021/jp003712k

Experimental and Theoretical Studies of the Reactions of Excited Calcium Atoms with Ethyl and n-Propyl Bromides Ke-Li Han, Li Zhang, Da-Li Xu, Guo-Zhong He, and Nan-Quan Lou pp 2956–2960 DOI: 10.1021/jp002181x

Time-Domain Observation of External Magnetic Field Effects on the Delayed Fluorescence of N,N,N‘,N‘-Tetramethyl-1,4-phenylenediamine in Alcoholic Solution Yohei Iwasaki, Kiminori Maeda, and Hisao Murai pp 2961–2966 DOI: 10.1021/jp002029v

2D-Measurement of Penning Ionization Cross Section upon Molecular Orientation and Collision Energy in Ar(3P2,0) + CHCl3 Crossed Beam Reaction Masanori Yamato, Hiroshi Ohoyama, and Toshio Kasai pp 2967–2972 DOI: 10.1021/jp0020687

Experimental and Theoretical Studies of the VUV Photoionization of Chloropropylene Oxide Fuyi Liu, Chengxiang Li, Guohua Wu, Hui Gao, Fei Qi, Luisi Sheng, and Yunwu ZhangShuqin YuSiu-Hung Chien and Wai-Kee Li pp 2973–2979 DOI: 10.1021/jp0027546

Evidence for a Continuous Transition from Nonadiabatic to Adiabatic Proton Transfer Dynamics in Protic Liquids Boiko Cohen and Dan Huppert pp 2980–2988 DOI: 10.1021/jp002979g

Solvent Effect on Rotational Relaxation Time of Ammonium Ion Yuichi Masuda pp 2989–2996 DOI: 10.1021/jp003300b

Reaction Pathways of the Electron Transfer from Photoexcited 10-Methylphenothiazines to Electron Acceptors in Polar Solvents. Effects of Magnetic Fields and Heavy Atoms on Efficiency of Free Ion Formation Eriko Shimada, Masae Nagano, Makio Iwahashi, Yukie Mori, Yoshio Sakaguchi, and Hisaharu Hayashi pp 2997–3007 DOI: 10.1021/jp003322y Supporting Info

Density Functional Study of Reactions of Phenoxides with Polycarbonate P. Ballone and R. O. Jones pp 3008–3015 DOI: 10.1021/jp003637d

Microscopic Structure in a Shpol'skii System:  A Single-Molecule Study of Dibenzanthanthrene in n-Tetradecane Andreas Bloess, Yannig Durand, Michio Matsushita, Rogier Verberk, Edgar J. J. Groenen, and Jan Schmidt pp 3016–3021 DOI: 10.1021/jp002863k

Line Broadening and Line Shifts in One- and Two-Photon Single-Molecule Spectra D. Walser, G. Zumofen, A. Renn, and T. Plakhotnik pp 3022–3028 DOI: 10.1021/jp003278m

Raman and Fluorescence Spectra of Size-Selected, Matrix-Isolated C14 and C18 Neutral Carbon Clusters Gregory A. Rechtsteiner, Christian Felix, Adina K. Ott, Oliver Hampe, Richard P. Van Duyne, Martin F. Jarrold, and Krishnan Raghavachari pp 3029–3033 DOI: 10.1021/jp003615r

Vibronic Spectroscopy of Benzyl-Type Radicals:  Jet-Cooled o-Fluorobenzyl Radical in the D1 → D0 Transition Sang Kuk Lee and Sang Kyu Lee pp 3034–3038 DOI: 10.1021/jp003627c

Observation of Perfluoromethylnitrene in Cryogenic Matrixes Nina P. Gritsan, Igor Likhotvorik, Zhendong Zhu, and Matthew S. Platz pp 3039–3041 DOI: 10.1021/jp003660z Supporting Info

A Spectroscopic and Theoretical Investigation of Charge Transfer Complexes between Silver and Nitric Oxide:  Infrared Spectra and Density Functional Calculations of AgNO+,0,- and Agx(NO)y Clusters (x, y = 1, 2) in Solid Argon and Neon Angelo Citra and Lester Andrews pp 3042–3051 DOI: 10.1021/jp003706o

Observed and Calculated Infrared Spectra of Pd(H2)1,2,3 Complexes and Palladium Hydrides in Solid Argon and Neon Lester Andrews, Xuefeng Wang, Mohammad Esmaïl Alikhani, and Laurent Manceron pp 3052–3063 DOI: 10.1021/jp003721t

Structure and Dynamics of Maleic Anhydride Stewart F. Parker, Chick C. Wilson, John Tomkinson, David A. Keen, and Kenneth ShanklandAnibal J. Ramirez-Cuesta and Philip C. H. MitchellAlastair J. Florence and Norman Shankland pp 3064–3070 DOI: 10.1021/jp0038005 Supporting Info

Pressure and Temperature Dependence of the 7F0 → 5D0 Excitation Spectrum of Europium(III) as a Probe of the Thermodynamics and Solution Structure of Complexes of Europium(III) with Polyaminocarboxylate Ligands Christine L. Maupin, Anna Mondry, Leslie Leifer, and James P. Riehl pp 3071–3076 DOI: 10.1021/jp003935a

Infrared Spectroscopic Study on Photolysis of Ethyl Iodide in Solid Parahydrogen:  Perdeuterated Iodide System Norihito Sogoshi, Tomonari Wakabayashi, Takamasa Momose, and Tadamasa Shida pp 3077–3086 DOI: 10.1021/jp004027g

Matrix Isolation Infrared and ab Initio Study of the 1:1 Complexes of Cyclopentadiene with Nitrogen and Oxygen Bases:  C−H···N(O) Hydrogen Bonding Involving an sp3-Hybridized Carbon Mark A. Hilfiker, Erin R. Mysak, and Cindy SametAndy Maynard pp 3087–3095 DOI: 10.1021/jp004464v

Heterogeneous Reactivity of Gaseous Nitric Acid on Al2O3, CaCO3, and Atmospheric Dust Samples:  A Knudsen Cell Study F. Hanisch and J. N. Crowley pp 3096–3106 DOI: 10.1021/jp001254+

Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes Mikhail G. Bryukov, Irene R. Slagle, and Vadim D. Knyazev pp 3107–3122 DOI: 10.1021/jp0023359 Supporting Info

Zero-Order Conversion Kinetics of Dilithium Adduct of Diphenyl Acetylene:  Enhanced Stationary State Approximation Claude M. PenchinaMichael Szwarc pp 3123–3131 DOI: 10.1021/jp002501c

Is the H2OCl+ Ion a Viable Intermediate for the Hydrolysis of ClONO2 on Ice Surfaces? Roberto Bianco, Ward H. Thompson, Akihiro Morita, and James T. Hynes pp 3132–3139 DOI: 10.1021/jp002599v Supporting Info

A Theoretical Study of the Gas-Phase Pyrolysis of 2-Azidoacetic Acid M. Natália D. S. Cordeiro, António A. Dias, M. Lourdes Costa, and José A. N. F. Gomes pp 3140–3147 DOI: 10.1021/jp003042i

Thermal Reactions of Isodihydrobenzofuran:  Experimental Results and Computer Modeling Assa Lifshitz,* Aya Suslensky, and Carmen Tamburu pp 3148–3157 DOI: 10.1021/jp003093f

Reversible Photoionization in Liquid Solutions A. I. BurshteinK. L. Ivanov pp 3158–3166 DOI: 10.1021/jp003164a

Kinetic Study of the Reactions of BrO Radicals with HO2 and DO2 Yuri Bedjanian, Véronique Riffault, and Gilles Poulet pp 3167–3175 DOI: 10.1021/jp0032255

Sonolysis of 2,4-Dichlorophenoxyacetic Acid in Aqueous Solutions. Evidence for •OH-Radical-Mediated Degradation Julie Peller, Olaf Wiest, and Prashant V. Kamat pp 3176–3181 DOI: 10.1021/jp003478y

CO Chemiluminescence and Kinetics of the C2 + O2 Reaction Arthur Fontijn, Abel Fernandez, Aleksandra Ristanovic, Mai Y. Randall, and Jerome T. Jankowiak pp 3182–3189 DOI: 10.1021/jp003529r

Sulfite Stabilization and Reduction of the Aqueous Mercuric Ion:  Kinetic Determination of Sequential Formation Constants Lisa L. Van Loon, Elizabeth A. Mader, and Susannah L. Scott pp 3190–3195 DOI: 10.1021/jp003803h

Kinetics of the Reactions of Allyl and Propargyl Radicals with CH3 Vadim D. Knyazev and Irene R. Slagle pp 3196–3204 DOI: 10.1021/jp003890d

Infrared Frequency-Modulation Probing of Product Formation in Alkyl + O2 Reactions:  II. The Reaction of C3H7 with O2 between 296 and 683 K John D. DeSain, Eileen P. Clifford, and Craig A. Taatjes pp 3205–3213 DOI: 10.1021/jp0036543

Delocalization of Electrons in Molecules Rainer Herges and Daniel Geuenich pp 3214–3220 DOI: 10.1021/jp0034426

Conformational Stabilization of 1,3-Benzodioxole:  Anomeric Effect by Natural Bond Orbital Analysis Seongho Moon and Younghi KwonJaebum Lee and Jaebum Choo pp 3221–3225 DOI: 10.1021/jp994354s

Enthalpy Surfaces for Hydrogen Atom Transfer in a Molecular Crystal V. A. Tikhomirov, A. V. Soudackov, and M. V. Basilevsky pp 3226–3231 DOI: 10.1021/jp000334a

Ab initio Based Configuration Interaction Study of the Electronic Spectrum of GeS Antara Dutta, Surya Chattopadhyaya, and Kalyan Kumar Das pp 3232–3239 DOI: 10.1021/jp002650v

DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimination Reactions Alexey Y. TimoshkinHolger F. Bettinger and Henry F. Schaefer, III pp 3240–3248 DOI: 10.1021/jp002379h Supporting Info

DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes Alexey Y. TimoshkinHolger F. Bettinger and Henry F. Schaefer III pp 3249–3258 DOI: 10.1021/jp002380g Supporting Info

Steric Effects in SN2 Reactions. The Influence of Microsolvation Adel Ahmed Mohamed and Frank Jensen pp 3259–3268 DOI: 10.1021/jp002802m Supporting Info

Quantum Chemical Descriptions of FOOF:  The Unsolved Problem of Predicting Its Equilibrium Geometry Elfi Kraka, Yuan He, and Dieter Cremer pp 3269–3276 DOI: 10.1021/jp002852r

Carbon-13 NMR Chemical Shifts of Dimeric Model Compounds of Poly(propylene Oxide):  A Proof of Existence of the (C−H)···O Attraction Yuji Sasanuma, Taisuke Iwata, Yasukazu Kato, and Haruhisa KatoTakashi Yarita and Shinichi KinugasaRobert V. Law pp 3277–3283 DOI: 10.1021/jp002923m Supporting Info

A Theoretical Investigation of the Triplet Carbon Atom C(3P) + Vinyl Radical C2H3(2A‘) Reaction and Thermochemistry of C3Hn (n = 1−4) Species Thanh Lam Nguyen, Alexander M. Mebel, and Ralf I. Kaiser pp 3284–3299 DOI: 10.1021/jp003224c

Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water Bernd Ensing, Evert Jan Meijer, P. E. Blöchl, and Evert Jan Baerends pp 3300–3310 DOI: 10.1021/jp003468x

The Optical Spectra of NiP, NiPz, NiTBP, and NiPc:  Electronic Effects of Meso-tetraaza Substitution and Tetrabenzo Annulation A. Rosa and G. RicciardiE. J. Baerends and S. J. A van Gisbergen pp 3311–3327 DOI: 10.1021/jp003508x Supporting Info

Electron-Spin Magnetic Moment (g Factor) of X2Σ+ Diatomic Radicals MX(±) with Nine Valence Electrons (M = Be, B, Mg, Al; X = N, O, F, P, S, Cl). An ab Initio Study Pablo J. Bruna and Friedrich Grein pp 3328–3339 DOI: 10.1021/jp003557+

The Geometric and Electronic Structures of Niobium Carbon Clusters Hugh Harris and Ian Dance pp 3340–3358 DOI: 10.1021/jp0035535 Supporting Info

Dynamics of the H + O2 → O + OH Chain-Branching Reaction:  Accurate Quantum Mechanical and Experimental Absolute Reaction Cross Sections Mohammed Abu Bajeh, Evelyn M. Goldfield, Alexander Hanf, Christoph Kappel, Anthony J. H. M. Meijer, Hans-Robert Volpp, and Jürgen Wolfrum pp 3359–3364 DOI: 10.1021/jp0036137

Heisenberg Hamiltonian for Poly-ynes. Extraction and Tests Rachida Ghailane, Jean Paul Malrieu, and Daniel Maynau pp 3365–3370 DOI: 10.1021/jp003647e

An ab Initio Study of Anharmonicity and Field Effects in Hydrogen-Bonded Complexes of the Deuterated Analogues of HCl and HBr with NH3 and N(CH3)3 Joseph Bevitt, Karena Chapman, Deborah Crittenden, and Meredith J. T. JordanJanet E. Del Bene pp 3371–3378 DOI: 10.1021/jp003662j

Thiouracils:  Acidity, Basicity, and Interaction with Water Eugene Kryachko, Minh Tho Nguyen, and Thérèse Zeegers-Huyskens pp 3379–3387 DOI: 10.1021/jp003703b

Theoretical Study on Reaction Mechanism of the Methylidyne Radical with Nitrogen Dioxide Yu-guo Tao, Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-Chung Sun pp 3388–3399 DOI: 10.1021/jp003717h

High-Resolution Inner-Shell Photoabsorption and Dissociation of Ozone S. StrangesM. AlagiaG. Fronzoni and P. Decleva pp 3400–3406 DOI: 10.1021/jp003902v

Theoretical Bond Energies:  A Critical Evaluation Kai Exner and Paul von Ragué Schleyer pp 3407–3416 DOI: 10.1021/jp004193o Supporting Info

U-Shaped Donor [Bridge] Acceptor Systems with Remarkable Charge Transfer Fluorescent Properties:  An Experimental and Computational Investigation Mattijs Koeberg, Mattijs de Groot, Jan W. Verhoeven, Nigel R. Lokan, Michael J. Shephard, and Michael N. Paddon-Row pp 3417–3424 DOI: 10.1021/jp0039971 Supporting Info

Thermochromism of Salicylideneanilines in Solution:  Aggregation-controlled Proton Tautomerization Keiichiro Ogawa, Jun Harada, Toshikatsu Fujiwara, and Shiori Yoshida pp 3425–3427 DOI: 10.1021/jp003985f

Comment on “Phantom Activation Volumes” William J. le Noble and Tsutomu Asano pp 3428–3429 DOI: 10.1021/jp0027593

Reply to “Comment on Phantom Activation Volumes” Raymond A. Firestone and Kevin A. Swiss pp 3430–3432 DOI: 10.1021/jp003561l

Issue 14

Quadrupolar Solvent Effects on Solvation and Reactivity of Solutes Dissolved in Supercritical CO2 John F. Kauffman pp 3433–3442 DOI: 10.1021/jp004359l

Wave-Packet-Assisted Decomposition of Femtosecond Transient Ultraviolet−Visible Absorption Spectra:  Application to Excited-State Intramolecular Proton Transfer in Solution N. P. Ernsting, S. A. Kovalenko, T. Senyushkina, J. Saam, and V. Farztdinov pp 3443–3453 DOI: 10.1021/jp003298o

Dependence of Collision Lifetimes on Translational Energy V. Bernshtein and I. Oref pp 3454–3457 DOI: 10.1021/jp0034776

Vibrational Overtone Spectroscopy and Overtone Intensities of Cyclohexadiene Iron Tricarbonyl and 1,3-Cyclohexadiene A. V. Fedorov and D. L. SnavelyH. G. KjaergaardK. M. Gough and B. Billinghurst pp 3458–3465 DOI: 10.1021/jp0020337

IR and UV Absorption Spectrum of the Trifluoromethoxy Radical, CF3O·, Isolated in Rare Gas Matrices Gustavo A. Argüello and Helge Willner pp 3466–3470 DOI: 10.1021/jp002960d

Role of Secondary Interactions in the Conformational Equilibrium of 2,6-Diisopropylphenol Zsolt Bikádi, Gábor Keresztury, Sándor Holly, Orsolya Egyed, István Mayer, and Miklós Simonyi pp 3471–3474 DOI: 10.1021/jp0030387

IR−UV Double-Resonance Spectroscopic Study of 2-Hydroxypyridine and Its Hydrogen-Bonded Clusters in Supersonic Jets Yoshiyuki Matsuda, Takayuki Ebata, and Naohiko Mikami pp 3475–3480 DOI: 10.1021/jp003272x

Integrated Intensities of O−H Stretching Bands:  Fundamentals and Overtones in Vapor-Phase Alcohols and Acids Kristofer R. Lange, Nathan P. Wells, Keetra S. Plegge, and James A. Phillips pp 3481–3486 DOI: 10.1021/jp003277u

Infrared Spectroscopy of H-Bonded Bridges Stretched across the cis-Amide Group:  I. Water Bridges Joel R. Carney, A. V. Fedorov, J. R. Cable, and Timothy S. Zwier pp 3487–3497 DOI: 10.1021/jp003375f

The Intramolecular Sulfur−Nitrogen Bond in Aqueous 3-(Methylthio)propylamine Radical Cation G. N. R. Tripathi and T. Tobien pp 3498–3504 DOI: 10.1021/jp003993w

Reactions of the HO2 Radical with CH3CHO and CH3C(O)O2 in the Gas Phase Alexandre Tomas, Eric Villenave, and Robert Lesclaux pp 3505–3514 DOI: 10.1021/jp003762p

Kinetic Study of the Gas-Phase Reaction of Ca(1S0) with O2 from 296 to 623 K Mark L. CampbellJohn M. C. Plane pp 3515–3520 DOI: 10.1021/jp003808e

Radiation Chemistry of Alternative Fuel Oxygenates:  Substituted Ethers Stephen P. Mezyk and William J. CooperDavid M. BartelsKevin E. O'Shea and Taixing Wu pp 3521–3526 DOI: 10.1021/jp003892y

Turbulent Ion Flow Tube Study of the Cluster-Mediated Reactions of SF6- with H2O, CH3OH, and C2H5OH from 50 to 500 Torr Susan T. Arnold and A. A. Viggiano pp 3527–3531 DOI: 10.1021/jp003967y

The Periodate-Glycol Reaction. 5. Complex Formation and Kinetic Analyses of 1,2-Propanediol and 1,2-Butanediol Jay E. Taylor and Hitoshi Masui pp 3532–3535 DOI: 10.1021/jp003964l

Ferrate(VI) Oxidation of Aqueous Phenol:  Kinetics and Mechanism Hua Huang, David Sommerfeld, Brian C. Dunn, Edward M. Eyring, and Christopher R. Lloyd pp 3536–3541 DOI: 10.1021/jp0039621

Thermal Decomposition of 4-Methylpyrimidine. Experimental Results and Kinetic Modeling Assa Lifshitz, Aya Suslensky, and Carmen Tamburu pp 3542–3554 DOI: 10.1021/jp0040392

Photolysis Dynamics of Cyclopropyl and Oxiranyl Aryl Ketones:  Drastic Ring-Activation Effect of Oxygen Hahkjoon Kim, Taeg Gyum Kim, Joeoong Hahn, and Du-Jeon JangDong Jo Chang and Bong Ser Park pp 3555–3563 DOI: 10.1021/jp004061v

Rate Coefficients and Product Yields from Reaction of OH with 1-Penten-3-ol, (Z)-2-Penten-1-ol, and Allyl Alcohol (2-Propen-1-ol) John J. Orlando, Geoffrey S. Tyndall, and Noah Ceazan pp 3564–3569 DOI: 10.1021/jp0041712

Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems with Localized Spin Moments H. Chevreau, I. de P. R. Moreira, B. Silvi, and F. Illas pp 3570–3577 DOI: 10.1021/jp002453w

Hardness Profile:  A Critical Study Asit K. Chandra and Tadafumi Uchimaru* pp 3578–3582 DOI: 10.1021/jp002733b

Solvent Induced Charge Separation in the Excited States of Symmetrical Ethylene:  A Direct Reaction Field Study Robert W. J. Zijlstra, Ferdinand C. Grozema, Marcel Swart, Ben L. Feringa, and Piet Th. van Duijnen pp 3583–3590 DOI: 10.1021/jp002955+

Theoretical Study of the Oxidative Addition of 16-Electron d4 [n]-Metallocenophane Complexes with Methane Ming-Der Su and San-Yan Chu pp 3591–3597 DOI: 10.1021/jp003037e

Ab Initio Studies of the Glyoxal Unimolecular Dissociation Pathways Denise M. Koch, Nam Huan Khieu, and Gilles H. Peslherbe pp 3598–3604 DOI: 10.1021/jp0039013

Isomerization of Indole. Quantum Chemical Calculations and Kinetic Modeling Faina Dubnikova and Assa Lifshitz pp 3605–3614 DOI: 10.1021/jp004038+

Theoretical Studies on the Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase:  O-Side vs N-Side Mechanisms Harold Basch, Djamaladdin G. Musaev, Koichi Mogi, and Keiji Morokuma pp 3615–3622 DOI: 10.1021/jp004032k Supporting Info

CF2XCF2X and CF2XCF2• Radicals (X = Cl, Br, I):  Ab Initio and DFT Studies and Comparison with Experiments Hyotcherl Ihee, Jeremy Kua, William A. Goddard III, and Ahmed H. Zewail pp 3623–3632 DOI: 10.1021/jp004035x Supporting Info

Characterization of Tricoordinate Boron Chemical Shift Tensors:  Definitive High-Field Solid-State NMR Evidence for Anisotropic Boron Shielding David L. Bryce, Roderick E. Wasylishen, and Myrlene Gee pp 3633–3640 DOI: 10.1021/jp004068c

Density Functional Studies of Hydrogen Atom Addition to the C=S Bond Roderick M. Macrae and Ian Carmichael pp 3641–3651 DOI: 10.1021/jp004170+

ESR, ENDOR, and ESEEM Spectroscopy Study on the Local Structure and Motion of Reactants:  Highly Selective Tunneling Radical Abstraction in a Neopentane−Ethane Mixture Jun Kumagai, Yoshiteru Itagaki, Masanobu Ishizuka, Takayuki Kumada, Anders Lund, and Tetsuo Miyazaki pp 3652–3657 DOI: 10.1021/jp003396+

Reducing Radicals in Nitrate Solutions. The NO32- System Revisited Andrew R. Cook, Nada Dimitrijevic, Benjamin W. Dreyfus, Dan Meisel, Larry A. Curtiss, and Donald M. Camaioni pp 3658–3666 DOI: 10.1021/jp0038052

Traveling Chemical Waves for Measuring Solute Diffusivity in Thermosensitive Poly(N-isopropylacrylamide) Gel Ryo Yoshida, Gaku Otoshi, Tomohiko Yamaguchi, and Etsuo Kokufuta pp 3667–3672 DOI: 10.1021/jp004187s

Issue 15

Homogeneity, Transport, and Signal Properties of Single Ag Particles Studied by Single-Molecule Surface-Enhanced Resonance Raman Scattering C. Eggeling, J. Schaffer, C. A. M. Seidel, J. Korte, G. Brehm, S. Schneider, and W. Schrof pp 3673–3679 DOI: 10.1021/jp002552+

Molecular Structure and Orientation:  Concepts from Femtosecond Dynamics J. Spencer Baskin and Ahmed H. Zewail pp 3680–3692 DOI: 10.1021/jp004525p

Dynamics of the O(3P) + CS2(X1Σg+) → SO(X3Σ-) + CS(X1Σ+) Reaction Yuying Cheng, Jiande Han, Xirong Chen, Yasuyuki Ishikawa, and Brad R. Weiner pp 3693–3700 DOI: 10.1021/jp001762j

Photoelectrons in Rb/THF Solution:  Spectral Dependence of Photodetachment Cross-Section V. Rozenshtein, Y. Heimlich, and H. LevanonL. Lukin pp 3701–3708 DOI: 10.1021/jp003077i

Ultrafast Measurements of Excited State Intramolecular Proton Transfer (ESIPT) in Room Temperature Solutions of 3-Hydroxyflavone and Derivatives Simon Ameer-Beg, Stuart M. Ormson, and Robert G. BrownPavel Matousek and Mike TowrieErik T. J. NibberingPaolo Foggi and Frederik V. R. Neuwahl pp 3709–3718 DOI: 10.1021/jp0031101

Unimolecular Reaction Dynamics from Kinetic Energy Release Distributions. 8. Protonated Fluorobenzene and Structure of the Phenyl Ion J. C. Lorquet and A. J. Lorquet pp 3719–3724 DOI: 10.1021/jp004143j

Ultrafast Dynamics in Superexcited States of Phenol Carolyn P. Schick and Peter M. Weber* pp 3725–3734 DOI: 10.1021/jp003303o Supporting Info

Ultrafast Dynamics in the Three-Photon, Double-Resonance Ionization of Phenol via the S2 Electronic State Carolyn P. Schick and Peter M. Weber* pp 3735–3740 DOI: 10.1021/jp003304g

A Kinetic Study on the Spin Polarization Switching of Benzil in the Presence of Triethylamine Tetsuo Okutsu, Masaki Ooyama, Katsuhiko Tani, and Hiroshi HiratsukaAkio KawaiKinichi Obi pp 3741–3744 DOI: 10.1021/jp0033768

Theoretical Analysis of the Electronic Spectra of Benzaldehyde Vicent Molina and Manuela Merchán pp 3745–3751 DOI: 10.1021/jp004041t

A Laser Flash Photolysis Study of a Carbene−Ether Ylide Jen-Lung Wang, Tetsuro Yuzawa, Manisha Nigam, Igor Likhotvorik, and Matthew S. Platz pp 3752–3756 DOI: 10.1021/jp001726k

Localized Electron Transfer in Nonpolar Solution:  Reaction of Phenols and Thiophenols with Free Solvent Radical Cations Ortwin Brede, Mahalaxmi R. Ganapathi, Sergej Naumov, Wolfgang Naumann, and Ralf Hermann pp 3757–3764 DOI: 10.1021/jp002701o

Real Time Infrared Spectroscopic Probe of the Reactions of Fe(CO)3 and Fe(CO)4 with N2 in the Gas Phase Jiaqiang Wang, Gregory T. Long, and Eric Weitz pp 3765–3772 DOI: 10.1021/jp003096s

Bond Energies and Bonding Interactions in Fe(CO)5-n(N2)n (n = 0−5) and Cr(CO)6-n(N2)n (n = 0−6) Complexes:  Density Functional Theory Calculations and Comparisons to Experimental Data David L. Cedeño and Eric WeitzAttila Bérces pp 3773–3787 DOI: 10.1021/jp003097k Supporting Info

Raman Spectroscopy of the Reaction of Sodium Chloride with Nitric Acid:  Sodium Nitrate Growth and Effect of Water Exposure Christopher D. Zangmeister and Jeanne E. Pemberton pp 3788–3795 DOI: 10.1021/jp003374n

Impact of Ultrasonic Frequency on Aqueous Sonoluminescence and Sonochemistry Michael A. Beckett and Inez Hua pp 3796–3802 DOI: 10.1021/jp003226x

A Matrix Isolation, Laser Flash Photolysis, and Computational Study of Adamantene Eunju Lee Tae, Zhendong Zhu, and Matthew S. Platz pp 3803–3807 DOI: 10.1021/jp003682l Supporting Info

Theoretical Study of Hydroxyisoprene Alkoxy Radicals and Their Decomposition Pathways Wenfang Lei and Renyi Zhang pp 3808–3815 DOI: 10.1021/jp0041353

Direct Experimental Determination of the Energy Barriers for Methyl Cation Transfer in the Reactions of Methanol with Protonated Methanol, Protonated Acetonitrile, and Protonated Acetaldehyde:  A Low Pressure FTICR Study Travis D. Fridgen, Jonathan D. Keller, and Terry B. McMahon pp 3816–3824 DOI: 10.1021/jp0043165

Electronic Structure and Spectra of Actinyl Ions S. Matsika, Z. Zhang, S. R. Brozell, J.-P. Blaudeau, Q. Wang, and R. M. Pitzer pp 3825–3828 DOI: 10.1021/jp003085z

Accurate Intraprotein Electrostatics Derived from First Principles:  An Effective Fragment Potential Method Study of the Proton Affinities of Lysine 55 and Tyrosine 20 in Turkey Ovomucoid Third Domain Ryan M. Minikis, Visvaldas Kairys, and Jan H. Jensen pp 3829–3837 DOI: 10.1021/jp0032659

Aromaticity of Pyrene and Its Cyclopentafused Congeners - Resonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures Remco W. A. Havenith, Joop H. van Lenthe, Fokke Dijkstra, and Leonardus W. Jenneskens pp 3838–3845 DOI: 10.1021/jp003344k

Cooperative Interactions of Unlike Macromolecules 2:  NMR and Theoretical Study of Electrostatic Binding of Sodium Poly(styrenesulfonate)s to Copolymers with Variably Distributed Cationic Groups J. Kříž and H. Dautzenberg pp 3846–3854 DOI: 10.1021/jp003403u

Spectroscopic Properties of Mg−Chlorin, Mg−Bacteriochlorin, and Bacteriochlorophylls a, b, c, d, e, f, g, and h Studied by Semiempirical and Ab Initio MO/CI Methods Juha Linnanto and Jouko Korppi-Tommola pp 3855–3866 DOI: 10.1021/jp0021547

A Role for Dinuclear Aluminum Amidinate Complexes in Ethylene Polymerization? Robert J. MeierEckhard Koglin pp 3867–3874 DOI: 10.1021/jp004597g

Formation of (SiN2SiC) Five-Membered Rings by Intramolecular Insertion into the Si−N Bond:  A Quantum Chemical Study Stefan Schmatz pp 3875–3880 DOI: 10.1021/jp0040897

Acute-Angled Attachment of Cations in Main Group Ion−Molecule Adducts Eric Magnusson pp 3881–3886 DOI: 10.1021/jp003621n

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer Miguel Moreno, Abderrazzak Douhal, José M. Lluch, Obis Castaño, and Luis M. Frutos pp 3887–3893 DOI: 10.1021/jp003797p

Ab Initio Evaluation of the Substitution Effect of the Hydrogen Bond Energy of the Watson−Crick Type Base Pair between 1-Methyluracil and Substituted 9-Methyladenine Derivatives Shun-ichi Kawahara, Tadafumi Uchimaru, Kazunari Taira, and Mitsuo Sekine pp 3894–3898 DOI: 10.1021/jp004117l

Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers:  A Configuration Interaction Description D. Beljonne, Z. Shuai, G. Pourtois, and J. L. Bredas pp 3899–3907 DOI: 10.1021/jp010187w

Gas-Phase Oligomerization of Propene Initiated by Benzene Radical Cation Yezdi B. Pithawalla, Michael Meot-Ner, Junling Gao, and M. Samy El ShallVladimir I. Baranov and Diethard K. Bohme pp 3908–3916 DOI: 10.1021/jp003421b

Statistical Error Propagation Joel Tellinghuisen pp 3917–3921 DOI: 10.1021/jp003484u

A Matrix Isolation Spectroscopic and Quantum Chemical Study of Fumaric and Maleic Acid Ermelinda M. S. Maçôas, Rui Fausto, Jan Lundell, Mika Pettersson, Leonid Khriachtchev, and Markku Räsänen pp 3922–3933 DOI: 10.1021/jp003802p

The Triplet Potential Energy Surface of s-trans-2,4-Hexadiene. A Comparison of Theory and Experiment Jack Saltiel, Olga Dmitrenko, Wolfgang Reischl, and Robert D. Bach pp 3934–3939 DOI: 10.1021/jp003904f Supporting Info

Kinetics and Thermochemistry of the OH Radical Reaction with CF3CCl2H and CF3CFClH Takahiro Yamada, Tunchen D. Fang, Philip H. Taylor, and Rajiv J. Berry: p 3940 DOI: 10.1021/jp010733l

Issue 16

Theoretical Investigation on Stability of the C·H2OCl Radical Joseph W. Bozzelli and Dawoon Jung pp 3941–3946 DOI: 10.1021/jp003401+ Supporting Info

In Situ Formation of Alkylcarbonic Acids with CO2 Kevin N. West, Christy Wheeler, Jonathan P. McCarney, Kris N. Griffith, David Bush, Charles L. Liotta, and Charles A. Eckert pp 3947–3948 DOI: 10.1021/jp003846y

Inelastic Neutron Scattering:  A Tool in Molecular Vibrational Spectroscopy and a Test of ab Initio Methods Bruce S. Hudson pp 3949–3960 DOI: 10.1021/jp004429o

Intramolecular Energy Hopping in Polyphenylene Dendrimers with an Increasing Number of Peryleneimide Chromophores M. Maus, S. Mitra, M. Lor, J. Hofkens, T. Weil, A. Herrmann, K. Müllen, and F. C. De Schryver pp 3961–3966 DOI: 10.1021/jp003643+

Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction:  SiH3F + H → SiH2F + H2 Shen-Min Li, Xin Yu, Zhen-Feng Xu, Ze-Sheng Li, and Chia-Chung Sun pp 3967–3972 DOI: 10.1021/jp003460n

Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution. Direct Observation of Internal Conversion from the S2 to S1 State and Relaxation Processes in the S1 State Kaoru Ohta, Yukito Naitoh, Keisuke Tominaga, and Keitaro Yoshihara pp 3973–3980 DOI: 10.1021/jp003969i

Resonance Raman Spectra and Excited-State Structure of Aggregated Tetrakis(4-sulfonatophenyl)porphyrin Diacid Dong-Ming Chen, Tianjing He, Di-Fei Cong, Ying-Hui Zhang, and Fan-Chen Liu pp 3981–3988 DOI: 10.1021/jp003365e

Protonation Thermochemistry of α,ω-Alkyldiamines in the Gas Phase:  A Theoretical Study Guy Bouchoux, Nadège Choret, and Florence Berruyer-Penaud pp 3989–3994 DOI: 10.1021/jp003753g

Matrix Isolation Infrared Studies of the Reactions of Laser-Ablated Uranium with N2:  Reactions beyond Insertion into N2 K. Sankaran, K. Sundararajan, and K. S. Viswanathan pp 3995–4001 DOI: 10.1021/jp0043120

A Reflection−Absorption Infrared Spectroscopy (RAIRS) Investigation of the Low-Temperature Heterogeneous Hydrolysis of Bromine Nitrate Matt P. Gane, Neil A Williams, and John R. Sodeau pp 4002–4009 DOI: 10.1021/jp002328k

Radical Pair Kinetics in the Hydrogen Abstraction of Benzophenone Derivatives in Micellar Solutions, Studied by Pulsed Microwave Irradiation Jonathan R. Woodward and Yoshio Sakaguchi pp 4010–4018 DOI: 10.1021/jp003801x

Photophysics and Relaxation Dynamics of Ru(4,4‘Dicarboxy-2,2‘-bipyridine)2cis(NCS)2 in Solution M. R. Waterland and D. F. Kelley pp 4019–4028 DOI: 10.1021/jp004111w

Interaction of Ozone and Water Vapor with Spark Discharge Soot Aerosol Particles Coated with Benzo[a]pyrene:  O3 and H2O Adsorption, Benzo[a]pyrene Degradation, and Atmospheric Implications Ulrich Pöschl, Thomas Letzel, Christian Schauer, and Reinhard Niessner pp 4029–4041 DOI: 10.1021/jp004137n

Dynamics of the Gas-Phase Reactions of Fluoride Ions with Chloromethane Laurence A. Angel and Kent M. Ervin pp 4042–4051 DOI: 10.1021/jp0042866

Application of Genetic Algorithm to Chemical Kinetics:  Systematic Determination of Reaction Mechanism and Rate Coefficients for a Complex Reaction Network Masa Tsuchiya and John Ross pp 4052–4058 DOI: 10.1021/jp004439p

Oxygen-for-Sulfur Exchange in the Gas Phase:  Reactions of Al and Si Oxyanions with H2S G. S. Groenewold,* B. D. M. Hodges, J. R. Scott, A. K. Gianotto, A. D. Appelhans, and G. F. KessingerJ. B. Wright pp 4059–4064 DOI: 10.1021/jp004495q Supporting Info

A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory James Tyrrell and Tapas KarLibero J. Bartolotti pp 4065–4070 DOI: 10.1021/jp001868e

Characteristics of the Electronic Structures of Diabatically and Adiabatically Z/E-Isomerizing Olefins in the T1 State Maria Brink, Helene Möllerstedt, and Carl-Henrik Ottosson pp 4071–4083 DOI: 10.1021/jp0034022 Supporting Info

(H2O)6 on a Virtual Metal Surface:  Testing the Surface Ice Rules Timm LankauIan L. Cooper pp 4084–4095 DOI: 10.1021/jp0035986

Possible Products of the End-On Addition of N3- to N5+ and Their Stability Stefan Fau and Rodney J. Bartlett pp 4096–4106 DOI: 10.1021/jp003970h Supporting Info

Structure and Stability of N6 Isomers and Their Spectroscopic Characteristics Motoi Tobita and Rodney J. Bartlett pp 4107–4113 DOI: 10.1021/jp003971+

Thermochemistry of Gaseous OSiI, OSiI2, SiI, and SiI2 D. L. Hildenbrand and K. H. LauJ. W. Baglio and C. W. Struck pp 4114–4117 DOI: 10.1021/jp004026o

Perfluoroalkanes:  Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations Edward K. Watkins and William L. Jorgensen pp 4118–4125 DOI: 10.1021/jp004071w Supporting Info

Structure and Bonding in Magnesium Difluoride Clusters:  The MgF2 Molecule E. Francisco, A. Costales, and A. Martín Pendás pp 4126–4135 DOI: 10.1021/jp0041656

Short-Range Contributions to the Polarization of Cations Carmen Domene, Patrick W. Fowler, Paul A. Madden, Jijun Xu, Richard J. Wheatley, and Mark Wilson pp 4136–4142 DOI: 10.1021/jp004173m

Multi-coefficient Correlation Method:  Comparison of Specific-Range Reaction Parameters to General Parameters for CnHxOy Compounds Patton L. Fast, Nathan E. Schultz, and Donald G. Truhlar* pp 4143–4149 DOI: 10.1021/jp004238l Supporting Info

Quantum Mechanical Study of the Nonbonded Forces in Water−Methanol Complexes Karl N. Kirschner and Robert J. Woods pp 4150–4155 DOI: 10.1021/jp004413y

Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N2 N + CN Reaction L. V. Moskaleva and M. C. Lin pp 4156–4163 DOI: 10.1021/jp0044328

Comment on the Relationship of the Pyramidalization Angle at a Conjugated Carbon Atom to the σ Bond Angles R. C. Haddon pp 4164–4165 DOI: 10.1021/jp010023f

Infrared Absorption Cross-Section Measurements for Nitrous Acid (HONO) at Room Temperature William S. Barney, Lisa M. Wingen, Matthew J. Lakin, Theo Brauers, Jochen Stutz, and Barbara J. Finlayson-Pitts p 4166 DOI: 10.1021/jp010734d

Issue 17

Ultrafast Diffraction Imaging of the Electrocyclic Ring-Opening Reaction of 1,3-Cyclohexadiene Ray C. Dudek and Peter M. Weber pp 4167–4171 DOI: 10.1021/jp010122t

Photoinduced Electron Transfer in Donor−Acceptor Double-Cable Polymers:  Polythiophene Bearing Tetracyanoanthraquinodimethane Moieties Gerald Zerza, Antonio Cravino, Helmut Neugebauer, and N. Serdar SariciftciRafael Gómez, José L. Segura, and Nazario MartínMattias Svensson and Mats R. Andersson pp 4172–4176 DOI: 10.1021/jp0037448

Solvent Effects for Nonadiabatic Proton Transfer in the Benzophenone/N,N-Dimethylaniline Contact Radical Ion Pair Kevin S. Peters and Ganghyeok Kim pp 4177–4181 DOI: 10.1021/jp003889e

Picosecond Infrared Spectra of Isotope-Substituted 4-(Dimethylamino)benzonitriles and Molecular Structure of the Charge-Transfer Singlet Excited State Hiromi Okamoto, Hironori Inishi, Yuko Nakamura, Shigeru Kohtani, and Ryoichi Nakagaki pp 4182–4188 DOI: 10.1021/jp0039363

Two-Dimensional Penning Ionization Electron Spectroscopy of Monohalogenobenzenes by He*(23S):  C6H5X (X = F, Cl, Br, I) Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 4189–4199 DOI: 10.1021/jp004430n

Excited-State Energy Transfer Processes in Phenylene- and Biphenylene-Linked and Directly-Linked Zinc(II) and Free-Base Hybrid Diporphyrins Hyun Sun Cho, Dae Hong Jeong, Min-Chul Yoon, Yong Hee Kim, Yong-Rok Kim, and Dongho KimSae Chae JeoungSeong Keun KimNaoki Aratani, Hideyuki Shinmori, and Atsuhiro Osuka pp 4200–4210 DOI: 10.1021/jp010385n Supporting Info

Investigation of the Structure of the Ternary Cluster of Aniline−Water−Tetrahydrofuran and Its Cation by Infrared Depletion Spectroscopy Taisuke Nakanaga, Naveed K. Piracha, and Fumiyuki Ito pp 4211–4215 DOI: 10.1021/jp001872q

Conformational Analysis, Barriers to Internal Rotation, Vibrational Assignment, and ab Initio Calculations of 3-Fluoro-1-butene James R. Durig, Seung Won Hur, Todor K. Gounev, Fusheng Feng, and Gamil A. Guirgis pp 4216–4225 DOI: 10.1021/jp003763h Supporting Info

Spectral Effects of Excitonic Interactions in Disordered Solid Films Regien G. Stomphorst, Tjeerd J. Schaafsma, and G. van der Zwan pp 4226–4234 DOI: 10.1021/jp004180a

Spectroscopic Study of Erythrosin B in PVA Films Regien G. Stomphorst, Gert van der Zwan, Marc A. M. J. van Zandvoort, Alexander B. Sieval, Han Zuilhof, Frank J. Vergeldt, and Tjeerd J. Schaafsma pp 4235–4240 DOI: 10.1021/jp0041813

Mechanism of Redox Reactions between SO3•- Radicals and Transition-Metal Macrocyclic Complexes:  Oxidative Addition to the Ligand and Outer-Sphere Electron Transfer S. K. Dutta and G. Ferraudi pp 4241–4247 DOI: 10.1021/jp003530q

Kinetic Study for Molecular Recognition of Amino Acid by Cyclodextrin in Aqueous Solution Takaho Ugawa and Sadakatsu Nishikawa pp 4248–4251 DOI: 10.1021/jp003968q

Formation of Amino Acid Precursors in the Interstellar Medium. A DFT Study of Some Gas-Phase Reactions Starting with Methylenimine Vladimir A. Basiuk pp 4252–4258 DOI: 10.1021/jp004116t Supporting Info

Gas-Phase Chemistry of Bare V+ Cation with Oxygen and Water at Room Temperature:  Formation and Hydration of Vanadium Oxide Cations Gregory K. Koyanagi and Diethard K. BohmeIlona Kretzschmar, Detlef Schröder, and Helmut Schwarz pp 4259–4271 DOI: 10.1021/jp004197t

Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions Pratim K. Chattaraj, Patricia Pérez, Jenny Zevallos, and Alejandro Toro-Labbé pp 4272–4283 DOI: 10.1021/jp0021345

Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br):  Implications in Combustion Chemistry Florent Louis, Thomas C. Allison, Carlos A. Gonzalez, and Jean-Pierre Sawerysyn pp 4284–4289 DOI: 10.1021/jp0028498 Supporting Info

Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes Frank Neese pp 4290–4299 DOI: 10.1021/jp003254f Supporting Info

Intramolecular Electronic Redistribution Coupled to Hydrogen Bonding: An Important Mechanism for the “Neutral-to-Ionic” Transition Vincent Oison, Claudine Katan, and Christiane Koenig pp 4300–4307 DOI: 10.1021/jp003425g

Ab Initio Study of the Adamantonium Cations:  the Protonated Adamantane Pierre M. Esteves, Gabriel G. P. Alberto, Alejandro Ramírez-Solís, and Claudio J. A. Mota pp 4308–4311 DOI: 10.1021/jp003431c Supporting Info

Structure of Hyperlithiated Li3O and Evidence for Electronomers Keiichi YokoyamaHiromasa Tanaka and Hiroshi Kudo pp 4312–4315 DOI: 10.1021/jp0037450

Quantum Chemical and RRKM Investigation of the Elementary Channels of the Reaction C6H6 + O (3P) Devin Hodgson, Hai-Yue Zhang, Mark R. Nimlos, and J. Thomas McKinnon pp 4316–4327 DOI: 10.1021/jp004134a

Catalytic Roles of Water Protropic Species in the Tautomerization of Excited 6-Hydroxyquinoline:  Migration of Hydrated Proton Clusters Taeg Gyum Kim, Yongho Kim, and Du-Jeon Jang pp 4328–4332 DOI: 10.1021/jp004174e

First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths Artur Michalak and Tom Ziegler pp 4333–4343 DOI: 10.1021/jp0041297

Interactions and Reactions of Sulfur Trioxide, Water, and Ammonia:  An ab Initio and Density Functional Theory Study Laura J. Larson and Fu-Ming Tao pp 4344–4350 DOI: 10.1021/jp004354o

Real Space Ab Initio Molecular Dynamics Simulations for the Reactions of OH Radical/OH Anion with Formaldehyde Hideaki Takahashi, Takumi Hori, Tadafumi Wakabayashi, and Tomoshige Nitta pp 4351–4358 DOI: 10.1021/jp004348s Supporting Info

Effect of Counterpoise Correction on the Geometries and Vibrational Frequencies of Hydrogen Bonded Systems S. Simon, J. Bertran, and M. Sodupe pp 4359–4364 DOI: 10.1021/jp0043930

Anisotropic Molecular Polarizabilities of HCHO, CH3CHO, and CH3COCH3. Rayleigh Depolarization Ratios of HCHO and CH3CHO and First and Second Kerr Virial Coefficients of CH3COCH3 Vincent W. Couling, Brendan W. Halliburton, Roland I. Keir, and Geoffrey L. D. Ritchie pp 4365–4370 DOI: 10.1021/jp0044173

Ab Initio Bonding, Molecular Structure, and Quadrupole Coupling Constants of Aluminum Chlorides Gilbert J. Mains, Evangelos A. Nantsis, and W. Robert Carper pp 4371–4378 DOI: 10.1021/jp004549w

Comment on “Photoisomerization of trans-Stilbene in Moderately Compressed Gases:  Pressure Dependent Effective Barriers” (J. Phys. Chem. A 1999, 103, 10528−10539) Eli Pollak pp 4379–4380 DOI: 10.1021/jp002903k

Reply to Comment by E. Pollak on “Photoisomerization of trans-Stilbene in Moderately Compressed Gases:  Pressure-Dependent Effective Barriers” (J. Phys. Chem. A 1999, 103, 10528−10529) A. Meyer, J. Schroeder, J. Troe, and M. Votsmeier pp 4381–4382 DOI: 10.1021/jp0042112

Issue 18

Magnetic Orientation and Magnetic Properties of a Single Carbon Nanotube M. Fujiwara, E. Oki, M. Hamada, and Y. TanimotoI. Mukouda and Y. Shimomura pp 4383–4386 DOI: 10.1021/jp004620y

Using the Phase of Light as a Photochemical Tool Robert J. Gordon and Langchi ZhuTamar Seideman pp 4387–4394 DOI: 10.1021/jp003910b

Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 2. Influence of Reactants Internal Energy in HO2 and O3 Formation P. J. S. B. Caridade, L. Zhang, J. D. Garrido, and A. J. C. Varandas* pp 4395–4402 DOI: 10.1021/jp004308o

Cobalt Carbonyl Nitrosyl Complexes:  Matrix Infrared Spectra and Density Functional Calculations Xuefeng Wang and Lester Andrews pp 4403–4409 DOI: 10.1021/jp0043524

Reactions of Niobium and Tantalum Oxide Cluster Cations and Anions with n-Butane K. A. Zemski, D. R. Justes, R. C. Bell, and A. W. Castleman, Jr. pp 4410–4417 DOI: 10.1021/jp010222z

Vibrational Study of Organometallic Complexes with Thiophene Ligands:  Models for Adsorbed Thiophene on Hydrodesulfurization Catalysts Patrick Mills, Scott Korlann, and Mark E. BussellMichael A. Reynolds, Maxim V. Ovchinnikov, and Robert J. AngeliciChristoph Stinner, Thomas Weber, and Roel Prins pp 4418–4429 DOI: 10.1021/jp010258r

Test of Reaction Kinetics Using Both Differential Scanning and Accelerating Rate Calorimetries As Applied to the Reaction of LixCoO2 in Non-aqueous Electrolyte D. D. MacNeil and J. R. Dahn pp 4430–4439 DOI: 10.1021/jp001187j

Night-time Atmospheric Loss Process for Unsaturated Aldehydes:  Reaction with NO3 Radicals B. Cabañas, S. Salgado, P. Martín, M. T. Baeza, and E. Martínez pp 4440–4445 DOI: 10.1021/jp0029459

Mechanism of HOx Formation in the Gas-Phase Ozone-Alkene Reaction. 2. Prompt versus Thermal Dissociation of Carbonyl Oxides to Form OH Jesse H. Kroll, Shailesh R. Sahay, and James G. AndersonKenneth L. DemerjianNeil M. Donahue pp 4446–4457 DOI: 10.1021/jp004136v

Reaction Path of a sub-200 fs Photochemical Electrocyclic Reaction M. Garavelli, C. S. Page, P. Celani, M. Olivucci, W. E. Schmid, S. A. Trushin, and W. Fuss pp 4458–4469 DOI: 10.1021/jp010359p

C−H···X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with First- and Second-Row Hydrides Michael Hartmann, Stacey D. Wetmore, and Leo Radom pp 4470–4479 DOI: 10.1021/jp001672e Supporting Info

Absorption and Electroabsorption Spectra of [(NH3)5Ru(4,4‘-bipyridine)Ru(NH3)5]4+ in Water by ab Initio Calculations Ivo Cacelli, Alessandro Ferretti, and Alessandro Toniolo pp 4480–4487 DOI: 10.1021/jp003676p

First ab Initio and Density Functional Study on the Structure, Bowl-to-Bowl Inversion Barrier, and Vibrational Spectra of the Elusive C3v-Symmetric Buckybowl:  Sumanene, C21H12 U. Deva Priyakumar and G. Narahari Sastry pp 4488–4494 DOI: 10.1021/jp0037549 Supporting Info

An Investigation of the Structures, Vibrational Spectra, and Relative Energetics of CH3COBrO3 Isomers Sujata Guha and Joseph S. Francisco pp 4495–4503 DOI: 10.1021/jp0038409

Structures, Intramolecular Rotation Barriers, and Thermochemical Properties of Radicals Derived from H Atom Loss in Mono-, Di-, and Trichloromethanol and Parent Chloromethanols Hongyan Sun and Joseph W. Bozzelli pp 4504–4516 DOI: 10.1021/jp003877t Supporting Info

Implications of Intramolecular OH···Se Hydrogen Bonding and CH···O Interaction in the Conformational Stabilization of 2-(Methylseleno)ethanol Studied by Vibrational Spectroscopy and Density Functional Theory Takanori Harada, Hiroshi Yoshida, Keiichi Ohno, and Hiroatsu MatsuuraJian Zhang, Michio Iwaoka, and Shuji Tomoda pp 4517–4523 DOI: 10.1021/jp003990j

Looking at Chemical Bonding from Coulomb and Exchange Correlations in NAOs Padeleimon Karafiloglou pp 4524–4534 DOI: 10.1021/jp004092q

Reactions of Phenyl Cations with Methanol and Methyl Fluoride Igor S. IgnatyevTom Sundius pp 4535–4540 DOI: 10.1021/jp004258n

Structure and Bonding in a Series of Neutral and Cationic Transition Metal−Benzene η6 Complexes [M(η6-C6H6)]n+ (M = Ti, V, Cr, Fe, Co, Ni, and Cu). Correlation of Charge Transfer with the Bathochromic Shift of the E1 Ring Vibration Patrick Chaquin, Dominique Costa, Christine Lepetit, and Michel Che pp 4541–4545 DOI: 10.1021/jp004278p

Quantum Chemical Study on Oxygen-17 and Nitrogen-14 Nuclear Quadrupole Coupling Parameters of Peptide Bonds in α-Helix and β-Sheet Proteins Maricel Torrent, Danielle Mansour, Edmund P. Day, and Keiji Morokuma pp 4546–4557 DOI: 10.1021/jp004398x

Theoretical Study of the Electronic Spectrum and ESR of the CH2OH Radical Feiwu Chen and Ernest R. Davidson pp 4558–4562 DOI: 10.1021/jp004458z

Combining Theory and Experiment to Interpret the EPR Spectra of VO2+-Exchanged Zeolites Patrick J. Carl, Sara L. Isley, and Sarah C. Larsen pp 4563–4573 DOI: 10.1021/jp010623e Supporting Info

Effect of Pressure on the Intersystem Crossing between the Encounter Complex Pairs Involved in Triplet−Triplet Annihilation of 2-Acetonaphthone in Liquid Solution Masami Okamoto, Takashi Teratsuji, Yoshinori Tazuke, and Satoshi Hirayama pp 4574–4578 DOI: 10.1021/jp004172u

Interaction of Propargyl Cation with Tetrahydrofuran:  Thermodynamics, Kinetics, and Biological Relevance Pogban Toure, Steven Myer, and Gagik G. Melikyan pp 4579–4584 DOI: 10.1021/jp004391f Supporting Info

Issue 19

Ring Opening of Dioxiranylmethyl Radical:  A Caution on the Use of G2-Type ab Initio MO Methods for Mechanistic Analysis Barry K. Carpenter pp 4585–4588 DOI: 10.1021/jp010797w Supporting Info

Enantioselective Quenching of Luminescence:  Molecular Recognition of Chiral Lanthanide Complexes by Biomolecules in Solution Stefan C. J. Meskers and Harry P. J. M. Dekkers pp 4589–4599 DOI: 10.1021/jp004428w

Exciton-Like and Charge-Transfer States in Cyanine−Oxonol Ion Pairs. An Experimental and Theoretical Study I. Baraldi, F. Momicchioli, G. Ponterini, A. S. Tatikolov, and D. Vanossi pp 4600–4610 DOI: 10.1021/jp004479t

Dual Fluorescence and Intramolecular Charge Transfer with N-Phenylphenanthridinones Attila Demeter and Tibor BércesKlaas A. Zachariasse pp 4611–4621 DOI: 10.1021/jp004555s Supporting Info

Vibrational Relaxation and Hydrogen-Bond Dynamics of HDO:H2O Michel F. Kropman, Han-Kwang Nienhuys, Sander Woutersen, and Huib J. Bakker pp 4622–4626 DOI: 10.1021/jp010057n

Characterization of Six Isomers of [84]Fullerene C84 by Electrochemistry, Electron Spin Resonance Spectroscopy, and Molecular Energy Levels Calculations José Antonio Azamar-Barrios, T. John S. Dennis, Shaumo Sadhukan, Hisanori Shinohara, Gustavo E. Scuseria, and Alain Pénicaud pp 4627–4632 DOI: 10.1021/jp003649z Supporting Info

Solution Phase Cationic Niobium and Tantalum Alkoxide Clusters:  Insights into Formation and Structure K. A. Zemski and A. W. Castleman, Jr.*D. L. Thorn pp 4633–4639 DOI: 10.1021/jp004152s

Temperature and Salt Addition Effect on the Micellized Radical Pairs Recombination Studied by Stimulated Nuclear Polarization N. V. Lebedeva, E. G. Bagryanskaya, V. R. Gorelik, I. V. Koptyug, and R. Z. Sagdeev pp 4640–4647 DOI: 10.1021/jp004481k

Time-Resolved Study of the Triplet State of 4-dimethylaminobenzonitrile (DMABN) C. Ma, W. M. Kwok, P. Matousek, A. W. Parker, D. Phillips, W. T. Toner, and M. Towrie pp 4648–4652 DOI: 10.1021/jp004497a

Studies of Linear CnSe- (1 ≤ n ≤ 11) Clusters Produced from Laser Ablation:  Collision-Induced Dissociation and ab Initio Calculations Hai-Yan Wang, Rong-Bin Huang, Hong Chen, Meng-Hai Lin, and Lan-Sun Zheng pp 4653–4659 DOI: 10.1021/jp004313s

Influence of Hot Bands on Vibrational Spectra of Shock Compressed Materials D. S. Moore pp 4660–4663 DOI: 10.1021/jp010148k

Diamond-Anvil Cell Observations of a New Methane Hydrate Phase in the 100-MPa Pressure Range I-Ming Chou, Anurag Sharma, Robert C. Burruss, Russell J. Hemley, Alexander F. Goncharov, Laura A. Stern, and Stephen H. Kirby pp 4664–4668 DOI: 10.1021/jp002735w

Photoionization of Phenolates and Scavenging of Hydrated Electrons by No3-:  A Study of the Reaction Mechanism by FT-EPR Alejandro Bussandri and Hans van Willigen* pp 4669–4675 DOI: 10.1021/jp0036590

Equilibrium Isotope Effect for the W(CO)3(PCy3)2(H)2/W(Co)3(PCy3)2(η2-H2) Tautomeric Equilibrium:  A Nuclear Dynamics Variable Representation Study Laia Torres, Miquel Moreno, and José M. Lluch pp 4676–4681 DOI: 10.1021/jp0036745

Gas Phase Reaction Kinetics of O Atoms with (CH3)2NNH2, CH3NHNH2, and N2H4, and Branching Ratios of the OH Product Ghanshyam L. Vaghjiani pp 4682–4690 DOI: 10.1021/jp004492d

Relaxation Pathways of Photoexcited Diaminostilbenes. The meta-Amino Effect Frederick D. Lewis, Wilfried Weigel, and Xiaobing Zuo pp 4691–4696 DOI: 10.1021/jp0045282

Gas-Phase Reaction of Trimethylgallium and Ammonia:  Experimental Determination of the Equilibrium Constant and ab Initio Calculations Aleksey Pelekh and Robert W. Carr pp 4697–4701 DOI: 10.1021/jp0100147

Analytical Model for Molecular-Scale Charge Transport Ian R. Peterson, Dominique Vuillaume, and Robert M. Metzger pp 4702–4707 DOI: 10.1021/jp0024571

Gauge-Including Atomic Orbital Proton Chemical Shifts of Strong Hydrogen Bonds:  The Importance of Electron Correlation Dewey H. Barich, John B. Nicholas, and James F. Haw pp 4708–4715 DOI: 10.1021/jp004118d Supporting Info

A Theoretical Study of the S + C2H Reaction:  Potential Energy Surfaces and Dynamics J. R. Flores, C. M. Estévez, L. Carballeira, and I. Pérez Juste pp 4716–4725 DOI: 10.1021/jp004169a

Transition Structures for d-Ribulose-1,5-bisphosphate Carboxylase/Oxygenase-Catalyzed Oxygenation Chemistry:  Role of Carbamylated Lysine in a Model Magnesium Coordination Sphere Mónica Oliva, Vicent S. Safont, and Juan AndrésO. Tapia pp 4726–4736 DOI: 10.1021/jp004287y

C−H Bond-Shortening upon Hydrogen Bond Formation:  Influence of an Electric Field Artëm Masunov and J. J. DannenbergRubén H. Contreras pp 4737–4740 DOI: 10.1021/jp0043470

Hydrogen Bonding in Chloroform Solutions of Ethylenedioxy Ethers. Spectroscopic Evidence of Bifurcated Hydrogen Bonds Nikolay Goutev and Hiroatsu Matsuura pp 4741–4748 DOI: 10.1021/jp004542e

Theoretical Study of the Photophysics of Adenine in Solution:  Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer Benedetta Mennucci, Alessandro Toniolo, and Jacopo Tomasi pp 4749–4757 DOI: 10.1021/jp0045843

Matrix Isolation Study of the Thermal and Photochemical Reaction of OVCl3 with NH3:  Spectroscopic and Theoretical Characterization of Cl2V(O)NH2 Bruce S. Ault pp 4758–4764 DOI: 10.1021/jp004606l

Ethylene Epoxidation with Tungsten Diperoxo Complexes:  Is Relativity the Origin of Reactivity? Dirk V. Deubel pp 4765–4772 DOI: 10.1021/jp0100497

Combined FTIR Matrix Isolation and Ab Initio Studies of Pyruvic Acid:  Proof for Existence of the Second Conformer Igor D. Reva, Stepan G. Stepanian, Ludwik Adamowicz, and Rui Fausto pp 4773–4780 DOI: 10.1021/jp0101458

Structural Characterization of 1:1 van der Waals Complexes of 9-Cyanoanthracene with Aprotic Solvents by Rotational Coherence Spectroscopy Kazuhiro Egashira, Yasuhiro Ohshima, and Okitsugu Kajimoto pp 4781–4789 DOI: 10.1021/jp0102771

Intramolecular Charge Transfer and Photochemical Isomerization in Donor/Acceptor-Substituted Butadienes Riju Davis and Suresh DasMathew George, Sergey Druzhinin, and Klaas A. Zachariasse pp 4790–4798 DOI: 10.1021/jp004245+ Supporting Info

Issue 20

Interaction between Polarized Triplets and Stable Radicals in Liquid Solutions Aharon Blank and Haim Levanon pp 4799–4807 DOI: 10.1021/jp010033g

Anharmonic Quasiclassical Barrier Samplings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions Emilio Martínez-Núñez and Saulo A. Vázquez pp 4808–4813 DOI: 10.1021/jp004267w

Structural Volume Changes upon Photoisomerization:  A Laser-Induced Optoacoustic Study with a Water-Soluble Nitrostilbene Ingolf Michler, Alessandro Feis, Miguel A. Rodríguez, and Silvia E. Braslavsky pp 4814–4821 DOI: 10.1021/jp004334m

Intramolecular Energy Transfer in S1- and S2-States of Porphyrin Trimers Aiko Nakano, Yuzo Yasuda, Tomoko Yamazaki, Seiji Akimoto, Iwao Yamazaki, Hiroshi Miyasaka, Akira Itaya, Masataka Murakami, and Atsuhiro Osuka pp 4822–4833 DOI: 10.1021/jp010596s Supporting Info

Charge Transfer and Solvation of Betaine-30 in Polar Solvents - A Femtosecond Broadband Transient Absorption Study S. A. Kovalenko, N. Eilers-König, T. A. Senyushkina, and N. P. Ernsting pp 4834–4843 DOI: 10.1021/jp004007e

Photofragmentation of Nitryl Chloride in the Ultraviolet Regime and Vacuum Ultraviolet Regime J. Plenge, R. Flesch, M. C. Schürmann, and E. Rühl pp 4844–4850 DOI: 10.1021/jp0044330

Singlet and Triplet Reaction Paths for Gas-Phase Zr + C2H4 by Density Functional Theory Meredith Porembski and James C. Weisshaar pp 4851–4864 DOI: 10.1021/jp010219f Supporting Info

Vibrational Spectroscopy of N-Methylacetamide Revisited W. A. Herrebout, K. Clou, and H. O. Desseyn pp 4865–4881 DOI: 10.1021/jp004396c

Infrared Photodissociation Spectroscopy of n-Propylbenzene−Ar Cluster Cations:  Charge Delocalization between the Aromatic Ring and the Alkyl Chain Eiji Fujimaki, Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 4882–4886 DOI: 10.1021/jp004557c

Characteristic Changes of Bond Energies for Gas-Phase Cluster Ions of Halide Ions with Methane and Chloromethanes Kenzo Hiraoka,* Takayuki Mizuno, Tomoyuki Iino, and Daisuke EguchiShinichi Yamabe* pp 4887–4893 DOI: 10.1021/jp010143n

Electronic Absorption Spectra of C4O- and C4S- in Neon Matrixes Evgueni Riaplov, Muriel Wyss, Nicholas M. Lakin, and John P. Maier pp 4894–4897 DOI: 10.1021/jp010479x

Rate Constants for Slow Conformational Transitions and Their Sampling Errors Using Single-Molecule Fluorescence Spectroscopy Marián Boguñá, Alexander M. Berezhkovskii, and George H. Weiss pp 4898–4901 DOI: 10.1021/jp004023b

Radiolysis of Aqueous Solutions with Pulsed Ion Beams. 4. Product Yields for Proton Beams in Solutions of Thiocyanate and Methyl Viologen/Formate Norihisa Chitose, Yosuke Katsumura, Masafumi Domae, Zongli Cai, Yusa Muroya, Takeshi Murakami, and Jay A. LaVerne pp 4902–4907 DOI: 10.1021/jp004327y

On the Interplay between Advection and Diffusion in Closed Laminar Chaotic Flows A. Adrover, S. Cerbelli, and M. Giona pp 4908–4916 DOI: 10.1021/jp004290h

UV Absorption Spectrum and Rate Constant for Self-Reaction of Silyl Radicals Alexey V. Baklanov and Lev N. Krasnoperov pp 4917–4922 DOI: 10.1021/jp004198l

Diagnostic Studies of a CH4/H2 Microwave Plasma by Mass Spectrometry:  Ionic and Neutral Species Toshihiro Fujii and Michael Kareev pp 4923–4927 DOI: 10.1021/jp003549t

Nitrogen Dioxide Release in the 302 nm Band Photolysis of Spray-Frozen Aqueous Nitrate Solutions. Atmospheric Implications Yael Dubowski, A. J. Colussi, and M. R. Hoffmann pp 4928–4932 DOI: 10.1021/jp0042009

Temperature Dependence of (SCN)2•- in Water at 25−400 °C:  Absorption Spectrum, Equilibrium Constant, and Decay Guozhong Wu, Yosuke Katsumura, Yusa Muroya, Mingzhang Lin, and Tomomi Morioka pp 4933–4939 DOI: 10.1021/jp0100506

The Hydrolysis of Chlorine Nitrate on Ice Is Autocatalytic Franz M. Geiger, Charles D. Pibel, and Janice M. Hicks pp 4940–4945 DOI: 10.1021/jp0101007

Thermoluminescent Charge Recombination in Saturated Hydrocarbons S. D. McGrane and S. Lipsky pp 4946–4952 DOI: 10.1021/jp0102769

Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region Nobuyuki N. Matsuzawa and Akihiko IshitaniDavid A. DixonTsuyoshi Uda pp 4953–4962 DOI: 10.1021/jp003937v

Strength of the N - H···O - H···O=C Bonds in Formamide and N-Methylacetamide Dimers Rubicelia Vargas, Jorge Garza, Richard A. Friesner, Harry Stern, Benjamin P. Hay, and David A. Dixon pp 4963–4968 DOI: 10.1021/jp003888m Supporting Info

Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method Vladimir V. Diky, Natalia V. Martsinovich, and Gennady J. Kabo pp 4969–4973 DOI: 10.1021/jp004042l

Parametrized Valence Bond Studies of the Origin of the N−F Bond Lengthenings of FNO2 and FNO Richard D. Harcourt and P. Peter Wolynec pp 4974–4979 DOI: 10.1021/jp004459r

Theoretical Studies of the Structures and Stabilities of Dumbell-like Fullerene Dimers:  C121 Hidekazu Shimotani, Nita Dragoe, and Koichi Kitazawa pp 4980–4987 DOI: 10.1021/jp004460q Supporting Info

Ab Initio Molecular Orbital Study of the Reaction of GeH2 with H2O and Decomposition Reactions of H3GeOH Suk Ping So pp 4988–4991 DOI: 10.1021/jp003702j

Electronic States of a Novel Smaragdyrin Isomer:  Polarized Spectroscopy and Theoretical Studies A. Gorski, B. Lament, J. M. Davis, J. Sessler, and J. Waluk pp 4992–4999 DOI: 10.1021/jp004255a

Strong Intramolecular Hydrogen Bonding and Molecular Vibrations of 9-Hydroxyphenalen-1-one Attila Kovács, Vladislav Izvekov, Károly Zauer, and Koji Ohta pp 5000–5009 DOI: 10.1021/jp0045033

Classical and Quantum-Mechanical Studies of Crystalline FOX-7 (1,1-Diamino-2,2-dinitroethylene) Dan C. Sorescu, Jerry A. Boatz, and Donald L. Thompson pp 5010–5021 DOI: 10.1021/jp010289m Supporting Info

On the Reaction Path Hamiltonian for Polyatomic Molecules Javier González, Xavier Giménez, and Josep Maria Bofill pp 5022–5029 DOI: 10.1021/jp003793k

Incorporating Nonlinear Solvent Response in Continuum Dielectric Models Using a Two-Sphere Description of the Born Radius C. Satheesan Babu and Carmay Lim pp 5030–5036 DOI: 10.1021/jp0044633

A Systematic Study of the 2B1, Ã 2A1, and 2B2 States of the Neutral Radical PH2 H. Lee Woodcock, Steven S. Wesolowski, Yukio Yamaguchi, and Henry F. Schaefer, III pp 5037–5045 DOI: 10.1021/jp0042258

Spectroscopically Determined Molecular Mechanics Model for the Intermolecular Interactions in Hydrogen-Bonded Formic Acid Dimer Structures Weili Qian and Samuel Krimm pp 5046–5053 DOI: 10.1021/jp010042p

Radical Pair Kinetics in the Hydrogen Abstraction of Benzophenone Derivatives in Micellar Solutions, Studied by Pulsed Microwave Irradiation Jonathan R. Woodward, Yoshio Sakaguchi: p 5054 DOI: 10.1021/jp011346e

Issue 21

Anisotropic Reorientational Dynamics of Toluene in Neat Liquid. A 13C Nuclear Magnetic Relaxation Study Laszlo Sturz and Andreas Dölle pp 5055–5060 DOI: 10.1021/jp004499v

Mechanism of the Major Orientation Polarization in Alcohols, and the Effects of Steric Hindrance-, and Dilution-Induced Decrease on H-Bonding O. E. Kalinovskaya and J. K. VijG. P. Johari pp 5061–5070 DOI: 10.1021/jp0040695

Real-Time Probing of Intramolecular Vibrational Energy Redistribution and Intermolecular Vibrational Energy Transfer of Selectively Excited CH2I2 Molecules in Solution Ales Charvat, Jens Aβmann, and Bernd AbelDirk Schwarzer pp 5071–5080 DOI: 10.1021/jp004293u

Impulsive Control of Ground Surface Dynamics of I3- in Solution Erez Gershgoren, J. Vala, R. Kosloff, and S. Ruhman pp 5081–5095 DOI: 10.1021/jp0039518

A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler−Natta Heterogeneous Catalysis Mauro Boero, Michele Parrinello, Horst Weiss, and Stephan Hüffer pp 5096–5105 DOI: 10.1021/jp010780d

On the Photochemistry of Purine Nucleobases Eyal Nir, Karl Kleinermanns, Louis Grace, and Mattanjah S. de Vries pp 5106–5110 DOI: 10.1021/jp0030645

Electronic Spectroscopy of Jet-Cooled 1,2‘-Binaphthyl Fangtong Zhang, Ondrej Votava, Anthony R. Lacey, and Scott H. Kable pp 5111–5118 DOI: 10.1021/jp0101110

Analysis of Oligosaccharide Conformation by NMR Spectroscopy Utilizing 1H,1H and 1H,13C Residual Dipolar Couplings in a Dilute Liquid Crystalline Phase Kristina Lycknert, Arnold Maliniak, and Göran Widmalm pp 5119–5122 DOI: 10.1021/jp0103068

Kinetic and Product Study of the Cl-Initiated Oxidation of 1,2,3-Trichloropropane (CH2ClCHClCH2Cl) I. Voicu, I. Barnes, and K. H. BeckerT. J. WallingtonY. Inoue and M. Kawasaki pp 5123–5130 DOI: 10.1021/jp002227m

Kinetics of the Reactions of Cl(2P1/2) and Cl(2P3/2) Atoms with C2H6, C2D6, CH3F, C2H5F, and CH3CF3 at 298 K Kanami Hitsuda, Kenshi Takahashi, and Yutaka MatsumiTimothy J. Wallington pp 5131–5136 DOI: 10.1021/jp003222s

Water-Mediated Proton Transfer:  A Mechanistic Investigation on the Example of the Hydration of Sulfur Oxides Thomas Loerting and Klaus R. Liedl pp 5137–5145 DOI: 10.1021/jp0038862

Atmospheric Oxidation Mechanism of Methyl Formate T. J. Wallington and M. D. HurleyT. Maurer, I. Barnes, and K. H. BeckerG. S. Tyndall and J. J. OrlandoA. S. PimentelM. Bilde pp 5146–5154 DOI: 10.1021/jp0041398

Diffusion Kinetics of HCl Hydrates in Ice Measured Using Infrared Laser Resonant Desorption Depth-Profiling Frank E. Livingston and Steven M. George pp 5155–5164 DOI: 10.1021/jp0043773

Heterogeneous Reaction of HOI with Sodium Halide Salts Juliane C. Mössinger and R. Anthony Cox pp 5165–5177 DOI: 10.1021/jp0044678

Uptake and Reaction of ClONO2 on NaCl and Synthetic Sea Salt Michael E. Gebel and Barbara J. Finlayson-Pitts pp 5178–5187 DOI: 10.1021/jp0046290

Quantification of the Tropospheric Removal of Chloral (CCl3CHO):  Rate Coefficient for the Reaction with OH, UV Absorption Cross Sections, and Quantum Yields Ranajit K. Talukdar, Abdelwahid Mellouki, James B. Burkholder, Mary K. Gilles, Georges Le Bras, and A. R. Ravishankara pp 5188–5196 DOI: 10.1021/jp004632j

Internal Coordinate Couplings and Symmetry Properties:  The Search of a Conical Seam in Protonated Oxygen M. Ceotto and F. A. Gianturco pp 5197–5205 DOI: 10.1021/jp002748+

Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives J. Cornil, N. E. Gruhn, D. A. dos Santos, M. Malagoli, P. A. Lee, S. Barlow, S. Thayumanavan, S. R. Marder, N. R. Armstrong, and J. L. Brédas pp 5206–5211 DOI: 10.1021/jp003142o

Isomer Identification for Fullerene C84 by 13C NMR Spectrum:  A Density-Functional Theory Study Guangyu Sun and Miklos Kertesz pp 5212–5220 DOI: 10.1021/jp0108418

Gas-Phase Specific Reactivity of Isomeric 1,3-Benzodithiole Anions:  Tandem Mass Spectrometry and DFT Theoretical Studies Yves Gimbert, Roger Arnaud, Edmond de Hoffman, and J. C. Tabet pp 5221–5231 DOI: 10.1021/jp003294j Supporting Info

Intramolecular Effects and Relative Stabilities of Conformers of Gaseous Glycine L. F. PaciosO. Gálvez and P. C. Gómez pp 5232–5241 DOI: 10.1021/jp004128e

Ground and Excited States of Zinc Phthalocyanine Studied by Density Functional Methods G. Ricciardi and A. RosaE. J. Baerends pp 5242–5254 DOI: 10.1021/jp0042361

Simple Estimation of Electron Correlation Energies for Alkali Metal Diflouride Molecules Shuping Zhuo, Jichong Wei, and Guanzhi Ju pp 5255–5259 DOI: 10.1021/jp004242x

Thermal Decomposition Pathways and Rates for Dimethylaluminum Hydride Stephen P. Walch and Christopher E. Dateo pp 5260–5265 DOI: 10.1021/jp0042462 Supporting Info

A Computational Study of Neutral and Charged Pyrroles. Functionalization of 1-Phenylpyrrole and 2,5-Dimethyl-1-phenylpyrrole with Electron Donating Methylsulfanyl Groups Carlos Alemán, Victor M. Domingo, and Luis Juliá pp 5266–5271 DOI: 10.1021/jp004265b

Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections Frederico V. Prudente, Antonio Riganelli, and António J. C. Varandas pp 5272–5279 DOI: 10.1021/jp0043928

Topological Analysis of Chemical Bonding in Cyclophosphazenes Victor Luaña,* A. Martin Pendás, and Aurora CostalesGabino A. Carriedo and Francisco J. García-Alonso pp 5280–5291 DOI: 10.1021/jp0044577

Evidence of C−H···O Hydrogen Bonds in Liquid 4-Ethoxybenzaldehyde by NMR and Vibrational Spectroscopies M. P. M. Marques, A. M. Amorim da Costa, and Paulo J. A. Ribeiro-Claro pp 5292–5297 DOI: 10.1021/jp0046041

Vicinal NMR Proton−Proton Coupling Constants. An NBO Analysis Angel L. Esteban, Maria P. Galache, and Francisco MoraErnesto Díez, Jorge Casanueva, and Jesús San FabiánVerónica Barone, Juan E. Peralta, and Ruben H. Contreras pp 5298–5303 DOI: 10.1021/jp0100811

Selective Oxidation of Methane to Methanol and Formaldehyde with Nitrous Oxide in a Dielectric-Barrier Discharge−Plasma Reactor Hiroshige Matsumoto, Shuji Tanabe, Kenji Okitsu, Yuji Hayashi, and Steven L. Suib pp 5304–5308 DOI: 10.1021/jp001099z

Issue 22

Common Marcus Type Dependence of the Charge Transfer Induced Processes in the Sensitization and Quenching of Singlet Oxygen by Naphthalene Derivatives Claude Schweitzer, Zahra Mehrdad, Farokh Shafii, and Reinhard Schmidt pp 5309–5316 DOI: 10.1021/jp004540u

Large Electron Transfer Rate Effects from the Duschinsky Mixing of Vibrations Gerald M. Sando, Kenneth G. Spears, and Joseph T. HuppPeder Thusgaard Ruhoff pp 5317–5325 DOI: 10.1021/jp004229c

Ab Initio Computation of the Duschinsky Mixing of Vibrations and Nonlinear Effects Gerald M. Sando and Kenneth G. Spears pp 5326–5333 DOI: 10.1021/jp004230b

Photoactivation of CO in Ti Silicalite Molecular Sieve Young-Hoon Yeom and Heinz Frei pp 5334–5339 DOI: 10.1021/jp004031s

Gas-Phase Reactivity of Ni+ with Glycine L. Rodriguez-Santiago, M. Sodupe, and J. Tortajada pp 5340–5347 DOI: 10.1021/jp004461i

Fluorescence Spectroscopy of All-trans-anhydrorhodovibrin and Spirilloxanthin:  Detection of the 1Bu- Fluorescence Ritsuko Fujii, Tatsuya Ishikawa, Yasushi Koyama, Miwa Taguchi, Yoshie Isobe, Hiroyoshi Nagae, and Yasutaka Watanabe pp 5348–5355 DOI: 10.1021/jp010150b

Calculation of Optical Rotation Using Density Functional Theory P. J. Stephens, F. J. Devlin, J. R. Cheeseman, and M. J. Frisch pp 5356–5371 DOI: 10.1021/jp0105138

Separation of Dielectric Nonideality from Preferential Solvation in Binary Solvent Systems:  An Experimental Examination of the Relationship between Solvatochromism and Local Solvent Composition around a Dipolar Solute Mazdak Khajehpour, Carrie M. Welch, Keith A. Kleiner, and John F. Kauffman pp 5372–5379 DOI: 10.1021/jp010825a

Products of the Chlorine-Atom- and Hydroxyl-Radical-Initiated Oxidation of CH3CN G. S. Tyndall and J. J. OrlandoT. J. Wallington and M. D. Hurley pp 5380–5384 DOI: 10.1021/jp004318p

Kinetic Study of the Reactions of Chlorine Atoms and Cl2•- Radical Anions in Aqueous Solutions. II. Toluene, Benzoic Acid, and Chlorobenzene Daniel O. Mártire, Janina A. Rosso, Sonia Bertolotti, Galo Carrillo Le Roux, André M. Braun, and Mónica C. Gonzalez pp 5385–5392 DOI: 10.1021/jp004630z

Temperature Dependence and Deuterium Kinetic Isotope Effects in the CH (CD) + C2H4 (C2D4) Reaction between 295 and 726 K Holger Thiesemann, Eileen P. Clifford, Craig A. Taatjes, and Stephen J. Klippenstein pp 5393–5401 DOI: 10.1021/jp0045641

Kinetics of the O + ClO Reaction Leah Goldfarb, James B. Burkholder, and A. R. Ravishankara pp 5402–5409 DOI: 10.1021/jp0100351

A Gas-Phase Study of the Kinetics of Formation of Fe(CO)3DMB, Fe(CO)3(DMB)2, and Fe(CO)4DMB:  The Bond Dissociation Enthalpy for Fe(CO)3(DMB)2 (DMB = 3,3-dimethyl-1-butene) Jiaqiang Wang and Eric Weitz pp 5410–5419 DOI: 10.1021/jp010061z

Structure, Torsional Potentials, and Thermodynamic Properties ΔH°f298, S°298, and Cp(T) of Chloro-Dimethyl Ethers:  CH2ClOCH3, CHCl2OCH3, and CCl3OCH3. Density Functional and ab Initio Calculations Dawoon Jung and Joseph W. Bozzelli pp 5420–5430 DOI: 10.1021/jp0029562 Supporting Info

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations 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 5431–5437 DOI: 10.1021/jp003098c

Nature of the Fluorescent State of N−Arylcarbazole Derivatives as Derived from Directly Measured Values of the Excited State Dipole Moment A. Samanta, S. Saha, and R. W. Fessenden pp 5438–5441 DOI: 10.1021/jp0035481

Relating Environmental Effects and Structures, IR, and NMR Properties of Hydrogen-Bonded Complexes:  ClH:Pyridine Karena Chapman, Deborah Crittenden, Joseph Bevitt, and Meredith J. T. JordanJanet E. Del Bene pp 5442–5449 DOI: 10.1021/jp004409m

Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements:  I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3 Molecules (A=N to Bi; X=H, and F to I) M. Atanasov and D. Reinen pp 5450–5467 DOI: 10.1021/jp004511j

Identification for IPR Isomers of Fullerene C82 by Theoretical 13C NMR Spectra Calculated by Density Functional Theory Guangyu Sun and Miklos Kertesz pp 5468–5472 DOI: 10.1021/jp004544z

Polarizabilities (α) of Dendritic Molecular Aggregates:  Visualization of Intermolecular-Interaction and Damping Effects on α Masayoshi Nakano, Masahiro Takahata, Harunori Fujita, Shinji Kiribayashi, and Kizashi Yamaguchi pp 5473–5478 DOI: 10.1021/jp004593b

Evaluating the Activation Barriers for Transition Metal N2O Reactions Annelies Delabie, Chris Vinckier, Michaela Flock, and Kristine Pierloot pp 5479–5485 DOI: 10.1021/jp004613+

B13+ Is Highly Aromatic Jun-ichi Aihara pp 5486–5489 DOI: 10.1021/jp010190f

Calculation of the EPR g-Tensors of High-Spin Radicals with Density Functional Theory S. Patchkovskii and T. Ziegler pp 5490–5497 DOI: 10.1021/jp010457a Supporting Info

Molecular and Electronic Structure of C5H5N−SO3:  Correlation of Ground State Physical Properties with Orbital Energy Gaps in Partially Bound Lewis Acid−Base Complexes S. W. Hunt and K. R. Leopold pp 5498–5506 DOI: 10.1021/jp010460u Supporting Info

Comments on “Anomalous Dielectric Relaxation of Aqueous Protein Solutions” by Nilashis Nandi and Biman Bagchi (J. Phys. Chem. A 1998, 102, 8217) S. Boresch and O. Steinhauser pp 5507–5508 DOI: 10.1021/jp003489r

Reply to the Comment by S. Boresch and O. Steinhauser on the Letter by N. Nandi and B. Bagchi Entitled “Anomalous Dielectric Relaxation of Aqueous Protein Solution” N. NandiB. Bagchi pp 5509–5510 DOI: 10.1021/jp0100250

Issue 23

EDWARD W. SCHLAG FESTSCHRIFT Eberhard Riedle Jürgen Grotemeyer George Atkinson pp 5511–5513 DOI: 10.1021/jp0111721

Autobiographical Anecdotes pp 5514–5515 DOI: 10.1021/jp011703l

Scientific Co-workers and Colleagues of Prof. Edward W. Schlag p 5516 DOI: 10.1021/jp0115704

Publications pp 5517–5527 DOI: 10.1021/jp011173t

Ab Initio Molecular Orbital Calculations on NO+(H2O)n Cluster Ions. 2. Thermodynamic Values for Stepwise Hydration and Nitrous Acid Formation Essam Hammam, E. P. F. Lee, and J. M. Dyke pp 5528–5534 DOI: 10.1021/jp003847q

Study of the Recombination Reaction CCl3 + O2 (+M) → CCl3O2 (+M) at Pressures of 2−900 bar and Temperatures of 260−346 K Klaus Luther, Kawon Oum, and Jürgen Troe pp 5535–5541 DOI: 10.1021/jp003844d

Self-Assembly of Platinum Nanoparticles of Various Size and Shape Janet M. Petroski, Travis C. Green, and Mostafa A. El-Sayed pp 5542–5547 DOI: 10.1021/jp0019207

Variation of the Thickness and Number of Wells in the CdS/HgS/CdS Quantum Dot Quantum Well System Markus Braun, Clemens Burda, and Mostafa A. El-Sayed pp 5548–5551 DOI: 10.1021/jp010002l

An Electrospray Ionization−Flow Tube Study of H/D Exchange in Protonated Bradykinin Elchanan Levy-Seri, Grielof Koster, Alexandra Kogan, Karnit Gutman, Bryan G. Reuben, and Chava Lifshitz pp 5552–5559 DOI: 10.1021/jp0037145

Improper, Blue-Shifting Hydrogen Bond between Fluorobenzene and Fluoroform Bernd Reimann, Konstantin Buchhold, Sascha Vaupel, Bernhard Brutschy, Zdeněk Havlas, Vladimír Špirko, and Pavel Hobza pp 5560–5566 DOI: 10.1021/jp003726q

The Ã2E/2B2 Photoelectron Bands of Allene beyond the Linear Coupling Scheme:  An ab Initio Dynamical Study Including All Fifteen Vibrational Modes S. Mahapatra, G. A. Worth, H.-D. Meyer, L. S. Cederbaum, and H. Köppel pp 5567–5576 DOI: 10.1021/jp003727i

Ultrafast Dissociation Dynamics of Ferrocene and [3]-Ferrocenophan M. Clara and H. J. Neusser pp 5577–5585 DOI: 10.1021/jp0026888

Estimation of Vibrational Frequencies and Vibrational Densities of States in Isotopically Substituted Nonlinear Triatomic Molecules B. C. Hathorn and R. A. Marcus pp 5586–5589 DOI: 10.1021/jp003849a

Multichannel Quantum Defect Theory (MQDT) Analysis of the (2 + 1‘) Mass Analyzed Threshold Ionization (MATI) Spectroscopy of NH3 H. Dickinson, D. Rolland, and T. P. Softley pp 5590–5600 DOI: 10.1021/jp003728a

Acid Dissolution by Aqueous Surfaces and Ice:  Insights from a Study of Water Cluster Ions J. J. Gilligan and A. W. Castleman, Jr. pp 5601–5605 DOI: 10.1021/jp003480p

Avoided Curve Crossing between the A1 and B1 States in CF2Br2 Photolysis at 234 and 265 nm Moon Soo Park, Tae Kyu Kim, Sung-Hae Lee, and Kyung-Hoon JungHans-Robert Volpp and Jürgen Wolfrum pp 5606–5612 DOI: 10.1021/jp003284i

Ultrafast Internal Conversion in Highly Excited Toluene Monomers and Dimers† P. Farmanara, V. Stert, W. Radloff, and I. V. Hertel pp 5613–5617 DOI: 10.1021/jp003818f

Probing Benzene in a New Way:  High-Resolution Time-resolved Rotational Spectroscopy Christoph Riehn, Andreas Weichert, and Bernhard Brutschy pp 5618–5621 DOI: 10.1021/jp0039767

Nondissociative Electron Capture by Disulfide Bonds S. Carles, F. Lecomte, J. P. Schermann, and C. DesfrançoisS. Xu, J. M. Nilles, and K. H. BowenJ. BergèsC. Houée-Levin pp 5622–5626 DOI: 10.1021/jp0040603

A Theoretical Study of Electronic Dynamics and Deformation of CO2 in Intense Laser Fields Hirohiko Kono, Shiro Koseki, Masahiro Shiota, and Yuichi Fujimura pp 5627–5636 DOI: 10.1021/jp003848i

Microsolvation of the Phenol Cation (Ph+) in Nonpolar Environments:  Infrared Spectra of Ph+−Ln (L = He, Ne, Ar, N2, CH4) Nicola Solcà and Otto Dopfer pp 5637–5645 DOI: 10.1021/jp004002h

Internal Rotation of the CF3 Group in the (Trifluoromethyl)anilines:  A Zero-Kinetic-Energy Pulsed-Field-Ionization Study Neil A. MacleodKenneth P. Lawley and Robert J. Donovan pp 5646–5654 DOI: 10.1021/jp004001p

Competition between Conformational Relaxation and Intramolecular Electron Transfer within Phenothiazine−Pyrene Dyads J. Daub, R. Engl, J. Kurzawa, S. E. Miller, S. Schneider, A. Stockmann, and M. R. Wasielewski pp 5655–5665 DOI: 10.1021/jp0037293 Supporting Info

Conformationally Gated Rate Processes in Biological Macromolecules Yuri A. Berlin, Alexander L. Burin, Laurens D. A. Siebbeles, and Mark A. Ratner pp 5666–5678 DOI: 10.1021/jp004436c

High-Resolution Rotational Coherence Spectroscopy of the Phenol Dimer Andreas Weichert, Christoph Riehn, and Bernhard Brutschy pp 5679–5691 DOI: 10.1021/jp003816v

Collective Electronic Oscillators for Second-Order Polarizabilities of Push−Pull Carotenoids Timothée Toury, Joseph Zyss, Vladimir Chernyak, and Shaul Mukamel pp 5692–5703 DOI: 10.1021/jp004471j

Symmetry-Selective Observation of the N 1s Shape Resonance in N2 U. Hergenhahn, O. Kugeler, A. Rüdel, E. E. Rennie, and A. M. Bradshaw pp 5704–5708 DOI: 10.1021/jp0038456

Vibrationally Resolved Photoelectron Spectroscopy of MgO- and ZnO- and the Low-Lying Electronic States of MgO, MgO-, and ZnO Jeong Hyun Kim, Xi Li, and Lai-Sheng WangHelen L. de Clercq, Charles A. Fancher, Owen C. Thomas, and Kit H. Bowen pp 5709–5718 DOI: 10.1021/jp010331d

Photocycle Dynamics and Vibrational Spectroscopy of the E46Q Mutant of Photoactive Yellow Protein Yidong Zhou, Laszlo Ujj, T. E. Meyer, M. A. Cusanovich, and G. H. Atkinson pp 5719–5726 DOI: 10.1021/jp004575u

Issue 24

Photofragment-Detected IR Spectroscopy (PFDIRS) for the OH Stretching Vibration of the Hydrogen-Bonded Clusters in the S1 State - Application to 2-Naphthol-B (B = H2O and CH3OH) Clusters Yoshiteru Matsumoto, Takayuki Ebata, and Naohiko Mikami pp 5727–5730 DOI: 10.1021/jp010653h

The Anomalous Excited-State Temperature Behavior of trans-4,4‘-Diaminostilbene and trans-4,4‘-Di(phenyl-ureanyl)-stilbene Matthias Seydack and Jürgen Bendig pp 5731–5733 DOI: 10.1021/jp0105037 Supporting Info

Temperature Dependence of Solvation Dynamics in Alkylcyanobiphenyls J. Rau, C. Ferrante, E. Kneuper, F. W. Deeg, and C. Bräuchle pp 5734–5742 DOI: 10.1021/jp003828g

Wave Packet Calculation of Cross Sections, Product State Distributions, and Branching Ratios for the O(1D) + HCl Reaction Valentina Piermarini and Gabriel G. Balint-KurtiStephen K. GrayFahrettin GögtasAntonio Laganà and Marıa Luz Hernández pp 5743–5750 DOI: 10.1021/jp004237t

Unimolecular and Photoinduced Dissociations of Aromatic C8H10+• Molecular Ions Yeon Ho Kim, Joong Chul Choe, and Myung Soo Kim pp 5751–5758 DOI: 10.1021/jp0044072

Determination of the Branching Ratios for the Reaction of Hot H Atoms with BrCN and ClCN Brian K. Decker, G. He, I. Tokue, and R. Glen Macdonald pp 5759–5767 DOI: 10.1021/jp004465n

Excited State Dynamics of Methyl Viologen. Ultrafast Photoreduction in Methanol and Fluorescence in Acetonitrile Jorge Peon, Xin Tan, J. David Hoerner, Chungeng Xia, Yin Fei Luk, and Bern Kohler pp 5768–5777 DOI: 10.1021/jp010084d

Single Site Electronic Spectroscopy of Zinc and Magnesium Chlorin in n-Octane Matrixes at 7 K Amarnauth Singh, Wen-Ying Huang, Rachel Egbujor, and Lawrence W. Johnson pp 5778–5784 DOI: 10.1021/jp002687f

Diffusional Anisotropy of Simple Sorbates in Silicalite Sudeshna Kar and Charusita Chakravarty pp 5785–5793 DOI: 10.1021/jp0038658

Influence of the Pyrolysis Conditions on the Nature of Lithium Inserted in Hard Carbons S. Gautier, F. Leroux, E. Frackowiak, A. M. Faugère, J.-N. Rouzaud, and F. Béguin pp 5794–5800 DOI: 10.1021/jp000892p

Reactions of Mn with H2O and MnO with H2. Matrix-Isolation FTIR and Quantum Chemical Studies Mingfei Zhou, Luning Zhang, Limin Shao, Wenning Wang, Kangnian Fan, and Qizong Qin pp 5801–5807 DOI: 10.1021/jp0043118 Supporting Info

Vibrational Mode Assignments of Jet-Cooled m-Chlorobenzyl Radical in the Ground Electronic State Sang Kuk Lee and Sang Youl Chae pp 5808–5811 DOI: 10.1021/jp0045437

Precious Metal−Molecular Oxygen Complexes:  Neon Matrix Infrared Spectra and Density Functional Calculations for M(O2), M(O2)2 (M = Pd, Pt, Ag, Au) Xuefeng Wang and Lester Andrews pp 5812–5822 DOI: 10.1021/jp010058f

ESR and Optical Properties of Copper Atoms in γ-Irradiated Organic Solutions at 77 K Yoko MiyatakeHirotomo Hase and Takeshi SaitoMasayoshi OnishiYusuke Tajima and Mikio Hoshino pp 5823–5828 DOI: 10.1021/jp010281c

Hydrogen Bonding and Chain Conformational Isomerization of Alcohols Probed by Ultrasonic Absorption and Shear Impedance Spectrometry R. Behrends and U. Kaatze pp 5829–5835 DOI: 10.1021/jp0103777

Temporary π* and σ* Anions and Dissociative Electron Attachment in Chlorobenzene and Related Molecules Alberto Modelli and Marco Venuti pp 5836–5841 DOI: 10.1021/jp010430r

Conformational Analysis and Dynamics of 9-Propylfluorene and 9-Ethylfluorene Swarna Basu and J. L. Knee pp 5842–5848 DOI: 10.1021/jp010684c

Measurement of the Rate Coefficient for the Reaction of OH with BrO Mary K. Gilles, David C. McCabe, James B. Burkholder, and A. R. Ravishankara pp 5849–5853 DOI: 10.1021/jp0039666

Temperature-Dependent Kinetic Isotope Effects in the Gas-Phase Reaction:  OH + HBr Veronica I. Jaramillo and Mark A. Smith pp 5854–5859 DOI: 10.1021/jp004328q

A Direct Sampling Mass Spectrometer Investigation of Oxidation Mechanisms for Acetic Acid in Supercritical Water Sean P. Maharrey and David R. Miller pp 5860–5867 DOI: 10.1021/jp004512b

Challenge in Accurate Measurement of Fast Reversible Bimolecular Reaction Kyril M. Solntsev and Dan HuppertNoam Agmon pp 5868–5876 DOI: 10.1021/jp004569y

Occurrence of Multiple Steady States in the Biphasic Alkaline Hydrolysis of C-4 to C-8 Ethyl Alkanoates C. Roque, V. Pimienta, D. Lavabre, and J. C. Micheau pp 5877–5880 DOI: 10.1021/jp010139b

Kinetics and Mechanism of Reactions between Methyl Aromatic Compounds and the Dibromide Radical Peter D. Metelski and James H. Espenson pp 5881–5884 DOI: 10.1021/jp010311b Supporting Info

Theoretical Study on the Potential Energy Surface of the 1CH2+N2O Reaction Jian-jun Liu, Ji-kang Feng, Yi-hong Ding, Ai-min Ren, Su-fan Wang, and Chia-chung SunFan-ao Kong pp 5885–5895 DOI: 10.1021/jp001524o

Theoretical Study on Potential Energy Surface of the Interstellar Molecule SiC2N Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-chung Sun pp 5896–5901 DOI: 10.1021/jp0031451

Interaction of Dihydrogen with Gold (I) Hydride:  Prospects for Matrix-Isolation Studies Craig A. Bayse pp 5902–5905 DOI: 10.1021/jp003853m Supporting Info

Lowest Singlet and Triplet States of Copper, Silver, and Gold Trihydrides:  an ab Initio Study Nikolai B. Balabanov and James E. Boggs pp 5906–5910 DOI: 10.1021/jp003934i

Computational Studies of the Arabinofuranose Ring:  Conformational Preferences of Fully Relaxed Methyl α-d-arabinofuranoside Patrick R. McCarren, Matthew T. Gordon, Todd L. Lowary, and Christopher M. Hadad pp 5911–5922 DOI: 10.1021/jp004611p Supporting Info

Single-Valued DMBE Potential Energy Surface for HSO:  A Distributed n-Body Polynomial Approach E. Martínez-Núñez and A. J. C. Varandas pp 5923–5932 DOI: 10.1021/jp0101460

Stereoelectronic Effects in the Si−C Bond:  A Study of the Molecular Structure and Conformation of Tetraphenylsilane by Gas-Phase Electron Diffraction and Theoretical Calculations Anna Rita CampanelliFabio Ramondo and Aldo DomenicanoIstván Hargittai pp 5933–5939 DOI: 10.1021/jp010259j Supporting Info

A Consistent Approach toward Atomic Radii C. H. Suresh and Nobuaki Koga* pp 5940–5944 DOI: 10.1021/jp010432b

Stability of Tetraoxocyclobutane Revised:  Perturbation Theory and Density Functional Scheme Haijun Jiao, Gilles Frapper, Jean-François Halet, and Jean-Yves Saillard pp 5945–5947 DOI: 10.1021/jp010738i Supporting Info

Comparison of Diffusion Coefficients of Aryl Carbonyls and Aryl Alcohols in Hydroxylic Solvents. Evidence that the Diffusion of Ketyl Radicals in Hydrogen-Bonding Solvents Is Not Anomalous? Tom Autrey, Pramod Kandanarachchi, and James A. Franz pp 5948–5953 DOI: 10.1021/jp004291+

Absorption Spectra, pKa, and Reduction Potential of Phenoxyl Radical from 4,4‘-Biphenol in Aqueous Medium Tomi Nath Das pp 5954–5959 DOI: 10.1021/jp0045686

A Study on the Solvation Phenomena of Some Sodium Salts in 1,2-Dimethoxyethane from Conductance, Viscosity, Ultrasonic Velocity, and FT-Raman Spectral Measurements Pitchai J. Victor, Bijan Das, and Dilip K. Hazra pp 5960–5964 DOI: 10.1021/jp010510v

Issue 25

Simultaneous Determination of Structural and Kinetic Parameters Characterizing the Interconversion of Highly Dispersed Species:  the Interaction of NO with RhI(CO)2/γ-Al2O3 Mark A. Newton, Daryl G. Burnaby, Andrew J. Dent, Sofia Diaz-Moreno, John Evans, Steven G. Fiddy, Thomas Neisius, Sakura Pascarelli, and Sandra Turin pp 5965–5970 DOI: 10.1021/jp011621x

Has the Excited State Proton Transfer Ever Been Observed in Phenol−(NH3)n Molecular Clusters? G. Grégoire, C. Dedonder-Lardeux, C. Jouvet, S. Martrenchard, and D. Solgadi pp 5971–5976 DOI: 10.1021/jp0046039

Kinetics of Atomic Nitrogen Photofragment Produced by Laser Photodissociation of N2O Steven F. Adams and Charles A. DeJoseph, Jr.Christopher C. Carter and Terry A. MillerJames M. Williamson pp 5977–5983 DOI: 10.1021/jp0039058

N,N-Dialkylanilines:  The S1 State Absorption Spectrum and Efficient Intramolecular Triplet−Triplet Energy Transfer to an Olefinic Bond Wibren D. Oosterbaan, Mattijs Koeberg, Jorge Piris, Remco W. A. Havenith, Cornelis A. van Walree, Bastiaan R. Wegewijs, Leonardus W. Jenneskens, and Jan W. Verhoeven pp 5984–5989 DOI: 10.1021/jp0044983 Supporting Info

Chemical Reactions Involving Multi-Solvated Electrons on Liquid Beam Surface of CaI2 Alcohol Solutions Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 5990–5993 DOI: 10.1021/jp0046288

Charge Recombination Dynamics of Geminate Ion Pairs Formed by Electron Transfer Quenching of Molecules in an Upper Excited State Pierre-Alain Muller and Eric Vauthey pp 5994–6000 DOI: 10.1021/jp010015z

Time-Resolved ESR Study on the Photochemistry of Naphthoquinones Included in Cyclodextrins Daisuke Takamori, Tomoyuki Aoki, Haruhiko Yashiro, and Hisao Murai pp 6001–6007 DOI: 10.1021/jp0102015

Complete Structure of anti-1,1,2,2-Tetrafluoroethane by High-Resolution Infrared Spectroscopy Norman C. Craig, Catherine M. Oertel, and David C. OertelMichael Lock pp 6008–6019 DOI: 10.1021/jp010539z Supporting Info

Anthracene as the Origin of the Red-Shifted Emission from Commercial Zone-Refined Phenanthrene Sorbed on Mineral Surfaces Z. Wang, S. L. Hemmer, D. M. Friedrich, and A. G. Joly pp 6020–6023 DOI: 10.1021/jp003983v

Photodissociation of the Fluorene Cation:  A Fourier Transform Ion Cyclotron Resonance Mass Spectrometric Study Mark J. Dibben, David Kage, Jan Szczepanski, John R. Eyler, and Martin Vala pp 6024–6029 DOI: 10.1021/jp0100708

Detection of OH(X,v‘ ‘,J‘ ‘) via the B 2Σ+−X 2Π Transition and Properties of the B 2Σ+ State Eunsook S. Hwang and Jennifer B. LipsonRobert W. FieldJames A. Dodd pp 6030–6037 DOI: 10.1021/jp010088i

THz Time-Domain Spectroscopy on Ammonia H. Harde and J. ZhaoM. Wolff, R. A. Cheville, and D. Grischkowsky pp 6038–6047 DOI: 10.1021/jp0101099

The Δν = 3, 4, and 5 Vibrational Overtones and Conformations of the Hydroxyl Group of Isobutyl Alcohol Shucheng Xu, Yonglin Liu, Jinchun Xie, Guohe Sha, and Cunhao Zhang pp 6048–6053 DOI: 10.1021/jp010214i

Infrared Spectrum of the H3N−HCl Complex in Solid Ne, Ne/Ar, Ar, and Kr. Matrix Effects on a Strong Hydrogen-Bonded Complex Lester Andrews, Xuefeng Wang, and Zofia Mielke pp 6054–6064 DOI: 10.1021/jp010323x

Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities Hai Lin and Hans BürgerSheng-Gui He and Lan-Feng YuanJürgen Breidung and Walter Thiel pp 6065–6072 DOI: 10.1021/jp010404t Supporting Info

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Difluorobenzenes:  Anisotropic Interaction of Difluorobenzenes with He*(23S) and Assignments of Ionic States Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 6073–6083 DOI: 10.1021/jp010477c

Electron Paramagnetic Resonance Studies of the Lowest Triplet States of Polyphenyl Molecules in Rigid Glasses Jiro Higuchi, Kazuyoshi Hayashi, Kanekazu Seki, and Mikio YagiKazuhiko IshizuMasahiro KohnoEiichi IbukiKunihiko Tajima pp 6084–6091 DOI: 10.1021/jp0106101

Formation of Peroxy Radicals from OH−Toluene Adducts and O2 Birger Bohn pp 6092–6101 DOI: 10.1021/jp0033972

Redox Kinetics of Chini-Type Platinum Carbonyl Clusters Studied by Time-Resolved Pulse Radiolysis Mona Treguer, Hynd Remita, Pascal Pernot, Jamal Khatouri, and Jacqueline Belloni pp 6102–6108 DOI: 10.1021/jp0037201

Heterogeneous Uptake of Sulfur Dioxide On Aluminum and Magnesium Oxide Particles A. L. Goodman, P. Li, C. R. Usher, and V. H. Grassian pp 6109–6120 DOI: 10.1021/jp004423z

Reactions of NH2 with NO2 and of OH with NH2O F. Sun, J. D. DeSain, Graham Scott, P. Y. Hung, R. I. Thompson, G. P. Glass, and R. F. Curl pp 6121–6128 DOI: 10.1021/jp004570x

Kinetics of the Gas-Phase Reactions of Alcohols, Aldehydes, Carboxylic Acids, and Water with the C13 Stabilized Criegee Intermediate Formed from Ozonolysis of 1-Tetradecene Herbert J. Tobias and Paul J. Ziemann pp 6129–6135 DOI: 10.1021/jp004631r

Chemical Kinetics Study of the Sol−Gel Processing of GeS2 Vesna Stanić, Alain C. Pierre, and Thomas H. EtsellRandy J. Mikula pp 6136–6143 DOI: 10.1021/jp010138j

Anomalous Dispersion and Attractive Pulse Interaction in the 1,4-Cyclohexanedione Belousov−Zhabotinsky Reaction Chad T. Hamik, Niklas Manz, and Oliver Steinbock pp 6144–6153 DOI: 10.1021/jp010270j

Kinetics and Mechanism of the OH and OD Reactions with BrO Yuri Bedjanian, Véronique Riffault, Georges Le Bras, and Gilles Poulet pp 6154–6166 DOI: 10.1021/jp010369q

Photoinduced Reaction between Chlorine Dioxide and Iodine in Acidic Aqueous Solution Gyula Rábai and Klára M. Kovács pp 6167–6170 DOI: 10.1021/jp010370p

Spectroscopy of Hydrothermal Reactions 16:  Kinetics of Decarboxylation/Hydrolysis of Methyl Propiolate Ester and Decarboxylation of Propiolic Acid at 150−210 °C and 275 Bar Jun Li and Thomas B. Brill pp 6171–6175 DOI: 10.1021/jp010694d

Density Functional Study of Metal−Arene Compounds:  Mono(benzene)chromium, Bis(benzene)chromium and Their Cations Riadh Sahnoun and Claude Mijoule pp 6176–6181 DOI: 10.1021/jp0034271

Theoretical Study of the Effect of the Substituents on the Gas Phase Acidity of Alcohols and Silanols Patricia Pérez pp 6182–6186 DOI: 10.1021/jp004431f

A Reactivity Index Study to Choose the Best Template for a Particular Zeolite Synthesis Abhijit Chatterjee and Takashi Iwasaki pp 6187–6196 DOI: 10.1021/jp0042617

Vibrational Properties and Structure of Pentaerythritol Tetranitrate Yuri A. Gruzdkov and Yogendra M. Gupta pp 6197–6202 DOI: 10.1021/jp004425j Supporting Info

Tuning Intermolecular Interactions:  A Study of the Structural and Vibrational Properties of p-Hexaphenyl under Pressure S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H. R. Chandrasekhar, R. Glaser, and G. Leising pp 6203–6211 DOI: 10.1021/jp0045540

Vibrations, Tunneling, and Transition Dipole Moments in the Water Dimer Michael J. Smit, Gerrit C. Groenenboom, Paul E. S. Wormer, and Ad van der AvoirdRobert Bukowski and Krzysztof Szalewicz pp 6212–6225 DOI: 10.1021/jp004609y Supporting Info

Theoretical Prediction of EPR Coupling Constants for the Determination of the Selectivity in the OH Addition to Toluene Victor Hugo Uc, Isidoro García-Cruz, André Grand, and Annik Vivier-Bunge pp 6226–6231 DOI: 10.1021/jp0100405 Supporting Info

Distance Matrices, Wiener Indices, and Related Invariants of Fullerenes P. W. Fowler, G. Caporossi, and P. Hansen pp 6232–6242 DOI: 10.1021/jp0104379

The CH3 + HO2 Reaction:  First-Principles Prediction of Its Rate Constant and Product Branching Probabilities Rongshun Zhu and M. C. Lin pp 6243–6248 DOI: 10.1021/jp010698i

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction Jordi Poater, Miquel Solà, Miquel Duran, and Xavier Fradera pp 6249–6257 DOI: 10.1021/jp0108364

Structure and Stability of Small Nitrile Sulfides and Their Attempted Generation from 1,2,5-Thiadiazoles Tibor Pasinszki, Tamás Kárpáti, and Nicholas P. C. Westwood pp 6258–6265 DOI: 10.1021/jp010830e

Variation of the Dissociation Constant of Triflic Acid with Hydration Stephen J. Paddison, Lawrence R. Pratt, and Thomas A. Zawodzinski, Jr. pp 6266–6268 DOI: 10.1021/jp010737q

Issue 26

Effect of Pressure on the Vibronic Luminescence Spectrum of a trans-Dioxo Rhenium(V) Complex John K. Grey, Myriam Triest, Ian S. Butler, and Christian Reber pp 6269–6272 DOI: 10.1021/jp010849h

On the Origin of Nonvertical Triplet Excitation Transfer:  The Relative Role of Double-Bond and Phenyl-Vinyl Torsions in the Stilbenes Javier Catalán and Jack Saltiel pp 6273–6276 DOI: 10.1021/jp010848p Supporting Info

Conical Intersections:  The New Conventional Wisdom David R. Yarkony pp 6277–6293 DOI: 10.1021/jp003731u

Relaxation Dynamics in the Excited States of LDS-821 in Solution Dipak K. Palit, Ajay K. Singh, A. C. Bhasikuttan, and Jai P. Mittal pp 6294–6304 DOI: 10.1021/jp004142r

NOE (Nuclear Overhauser Effect) Transfers from para-H2 Enhanced Magnetizations in Alkene Moieties at Rh(I) Centers Silvio Aime, Daniel Canet, Walter Dastrù, Roberto Gobetto, Francesca Reineri, and Alessandra Viale pp 6305–6310 DOI: 10.1021/jp004424r

Field Dependence of Chemically Induced Dynamic Nuclear Polarization (CIDNP) in the Photoreaction of N-Acetyl Histidine with 2,2‘-Dipyridyl in Aqueous Solution Stefan Grosse, Alexandra V. Yurkovskaya, Jakob Lopez, and Hans-Martin Vieth pp 6311–6319 DOI: 10.1021/jp004582i

Fluorescein Excited-State Proton Exchange Reactions:  Nanosecond Emission Kinetics and Correlation with Steady-State Fluorescence Intensity Jose M. Alvarez-Pez, Luis Ballesteros, Eva Talavera, and Juan Yguerabide pp 6320–6332 DOI: 10.1021/jp010372+

Mechanism of the Vinylcyclopropane−Cyclopentene Rearrangement Studied by Quasiclassical Direct Dynamics Charles Doubleday pp 6333–6341 DOI: 10.1021/jp010464z Supporting Info

The 193-nm Photodissociation of NCO S. Gómez, H. M. Lambert, and P. L. Houston pp 6342–6352 DOI: 10.1021/jp010509w

Efficiency of Charge Transport in a Polypeptide Chain:  The Isolated System Sheh-Yi Sheu, E. W. Schlag, Dah-Yen Yang, and H. L. Selzle pp 6353–6361 DOI: 10.1021/jp010603c

Simulation of the Raman Optical Activity of l-Alanyl−l-Alanine Petr Bouř, Josef Kapitán, and Vladimír Baumruk pp 6362–6368 DOI: 10.1021/jp002572b

Hole-Burning Studies of the Splitting in the Ground and Excited Vibronic States of Tetracene in Helium Droplets Matthias Hartmann, Albrecht Lindinger, J. Peter Toennies, and Andrej F. Vilesov pp 6369–6377 DOI: 10.1021/jp003600t

Anisotropic Interaction of Halogen Atom in C2H5X (X = Cl, F) with He*(23S) As Probed by Two-Dimensional Penning Ionization Electron Spectroscopy Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 6378–6385 DOI: 10.1021/jp004036p

Black Body Fragmentation of Cationic Ammonia Clusters Brigitte S. Fox, Martin K. Beyer, and Vladimir E. Bondybey pp 6386–6392 DOI: 10.1021/jp0100452 Supporting Info

Molecular Beam Studies of the “Super” Photoacid 5-Cyano-2-naphthol in Solvent Clusters Richard Knochenmuss, Kyril M. Solntsev, and Laren M. Tolbert pp 6393–6401 DOI: 10.1021/jp010011u

Ground- and Excited-State Aggregation Properties of a Pyrene Derivative in Aqueous Media Guilford Jones, II and Valentine I. Vullev pp 6402–6406 DOI: 10.1021/jp010087q

Chromium Oxide Complexes with Dinitrogen. Formation and Characterization of the (NN)xCrO and (NN)xCrO2 (x = 1,2) Mingfei Zhou, Luning Zhang, and Qizong Qin pp 6407–6413 DOI: 10.1021/jp0101514

Cross-Correlation of Nuclear Quadrupolar Interactions as a Probe in Structure Elucidation:  Liquid-Phase Nuclear Magnetic Resonance Studies on Bis(hexamethyldisilylamido)mercury(II) Piotr Bernatowicz, Sławomir Szymański, and Bernd Wrackmeyer pp 6414–6419 DOI: 10.1021/jp010707n

Infrared Spectra of the H3N−HBr Complex in Solid Ne, Ne/Ar, Ar, Kr, and N2. Strong Matrix Effects on a Hydrogen-Bonded Complex Lester Andrews and Xuefeng Wang pp 6420–6429 DOI: 10.1021/jp010812x

Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H2O2 with NH3 and N(CH3)3 James R. Goebel and Bruce S. AultJanet E. Del Bene pp 6430–6435 DOI: 10.1021/jp010813p

Dynamics of the Excited State of Polysilane Dendrimers:  Origin of the Broad Visible Emission of Branched Silicon Chains Akira Watanabe, Masato Nanjo, Tomoyasu Sunaga, and Akira Sekiguchi pp 6436–6442 DOI: 10.1021/jp010840f

Spectroscopic Study of Nitric Acid and Water Adsorption on Oxide Particles:  Enhanced Nitric Acid Uptake Kinetics in the Presence of Adsorbed Water A. L. Goodman, E. T. Bernard, and V. H. Grassian pp 6443–6457 DOI: 10.1021/jp003722l

Heterogeneous Freezing of Aqueous Particles Induced by Crystallized (NH4)2SO4, Ice, and Letovicite Bilal Zuberi, Allan K. Bertram, Thomas Koop, Luisa T. Molina, and Mario J. Molina pp 6458–6464 DOI: 10.1021/jp010094e

Heterogeneous Uptake of Gaseous N2O5 by (NH4)2SO4, NH4HSO4, and H2SO4 Aerosols Sean M. Kane, Francois Caloz, and Ming-Taun Leu pp 6465–6470 DOI: 10.1021/jp010490x

Experimental and Theoretical Studies of Isoprene Reaction with NO3 Inseon Suh, Wenfang Lei, and Renyi Zhang pp 6471–6478 DOI: 10.1021/jp0105950

HCl Yield from the OH + ClO Reaction at Temperatures between 218 and 298 K Jin Jin Wang and Leon F. Keyser pp 6479–6489 DOI: 10.1021/jp0106449

Kinetics of the Reactions of n-Alkyl (C2H5, n-C3H7, and n-C4H9) Radicals with CH3 Vadim D. Knyazev and Irene R. Slagle pp 6490–6498 DOI: 10.1021/jp010878s

On the Empirical Determination of Some Harmonic and Anharmonic Force Constants in Benzene S. Rashev pp 6499–6505 DOI: 10.1021/jp010188o

A Density Functional Theory Study of the Structure and Energetics of Zincate Complexes Grant D. Smith, Richard Bell, and Oleg BorodinRichard L. Jaffe pp 6506–6512 DOI: 10.1021/jp0100710

Positional Isomerization of Dialkylnaphthalenes:  A Comprehensive Interpretation of the Selective Formation of 2,6-DIPN over HM Zeolite Gyula Tasi, Fujio Mizukami, István Pálinkó, Makoto Toba, and Ákos Kukovecz pp 6513–6518 DOI: 10.1021/jp003428t

Interaction of H2S with the X/MoS2 Surface (X = Zn, Cu, Ni, Co). A Theoretical Study Anibal Sierraalta, Armando Herize, and Rafael Añez pp 6519–6525 DOI: 10.1021/jp010195c

G2(MP2) Investigation of Alane-[X(CH3)3]- (X = C, Si, and Ge) and Alane-Y(CH3)3 (Y = N, P, and As) Interactions Abderrahim Boutalib, Abdellah Jarid, Ignacio Nebot-Gil, and Francisco Tomás pp 6526–6529 DOI: 10.1021/jp010290l

Polarization and Charge-Transfer Effects in Lewis Acid−Base Complexes Yirong Mo and Jiali Gao pp 6530–6536 DOI: 10.1021/jp010348w

Carbon and Nitrogen Basicity of Aminothiophenes and Anilines Alessandro Bagno and François Terrier pp 6537–6542 DOI: 10.1021/jp010439t Supporting Info

Ab Initio Study of Hydrolysis of Amino Malononitrile:  Formation of Amino Acetonitrile Hong-Shun Zhu and Jia-Jen Ho pp 6543–6551 DOI: 10.1021/jp010455q

Coming to Grips with N−H···N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point Osvald Knop, Kathryn N. Rankin, and Russell J. Boyd pp 6552–6566 DOI: 10.1021/jp0106348

The Effect of Alkylation of N- and O-Donor Atoms on Their Strength of Coordination to Silver(I) Asaph N. Widmer-Cooper, Leonard F. Lindoy, and Jeffrey R. Reimers pp 6567–6574 DOI: 10.1021/jp010687p Supporting Info

Amino−Imino Tautomerism in Derivatives of Cytosine:  Effect on Hydrogen-Bonding and Stacking Properties Manuel Rueda, F. Javier Luque, Josep Maria López, and Modesto Orozco pp 6575–6580 DOI: 10.1021/jp010838o

Issue 27

Excitation, Hole-Burning, and Stark Spectroscopy of Free Base Isobacteriochlorin in an n-Octane Matrix at Liquid Helium Temperatures Benjamin L. Davis and John R. Lombardi pp 6581–6585 DOI: 10.1021/jp010154g

Translational Diffusion of Ion Radicals Created by Electron Transfer in Charged Micellar Solutions Probed by the Transient Grating Method and the Taylor Dispersion Method Koichi Okamoto, Noboru Hirota, Toshihiro Tominaga, and Masahide Terazima pp 6586–6593 DOI: 10.1021/jp004536i

Excited-State Dynamics of Organic Radical Ions in Liquids and in Low-Temperature Matrices Pierre Brodard, Alexandre Sarbach, Jean-Claude Gumy, Thomas Bally, and Eric Vauthey pp 6594–6601 DOI: 10.1021/jp010808l

Photodissociation Spectroscopy of Li−H2O and Li−D2O Complexes Ryozo Takasu, Kaori Nishikawa, Nobuaki Miura, Akiyoshi Sabu, Kenro Hashimoto, Claus P. Schulz, Ingolf V. Hertel, and Kiyokazu Fuke pp 6602–6608 DOI: 10.1021/jp004202t Supporting Info

A Knudsen Cell Study of the Heterogeneous Reactivity of Nitric Acid on Oxide and Mineral Dust Particles G. M. Underwood, P. Li, H. Al-Abadleh, and V. H. Grassian pp 6609–6620 DOI: 10.1021/jp002223h

Enthalpies of Formation for Gaseous Polychlorinated Biphenyls:  A Modified Group Additivity Scheme Olga V. Dorofeeva and Vladimir S. YungmanPauline Saks pp 6621–6629 DOI: 10.1021/jp010082t

Uptake of Gas-Phase SO2 and H2O2 by Ice Surfaces:  Dependence on Partial Pressure, Temperature, and Surface Acidity S. M. Clegg and J. P. D. Abbatt pp 6630–6636 DOI: 10.1021/jp010062r

Tellurium(V). A Pulse Radiolysis Study U. K. KläningK. Sehested pp 6637–6645 DOI: 10.1021/jp010577i

Infrared Frequency-Modulation Probing of Product Formation in Alkyl + O2 Reactions:  III. The Reaction of Cyclopentyl Radical (c-C5H9) with O2 between 296 and 723 K John D. DeSain and Craig A. Taatjes pp 6646–6654 DOI: 10.1021/jp010364t

Kinetics and Mechanism of the Reactions of Ground-State Y (4d15s2, 2D) with Ethylene and Propylene:  Experiment and Theory Meredith Porembski and James C. Weisshaar pp 6655–6667 DOI: 10.1021/jp010646t Supporting Info

Vibrational Analysis of Metalloporphyrins with Electron-Withdrawing NO2 Substituents at Different Meso Positions Christina Lemke, Reinhard Schweitzer-Stenner, John A. Shelnutt, J. Martin E. Quirke, and Wolfgang Dreybrodt pp 6668–6679 DOI: 10.1021/jp011137u Supporting Info

Conformational Distortions of Metalloporphyrins with Electron-Withdrawing NO2 Substituents at Different Meso Positions. A Structural Analysis by Polarized Resonance Raman Dispersion Spectroscopy and Molecular Mechanics Calculations Reinhard Schweitzer-Stenner, Christina Lemke, Raid Haddad, Yan Qiu, John A. Shelnutt, J. Martin E. Quirke, and Wolfgang Dreybrodt pp 6680–6694 DOI: 10.1021/jp010936+ Supporting Info

Outer-Valence Green's Function Study of Cycloalkane and Cycloalkyl−Alkane Compounds M. S. DeleuzeJ. Delhalle pp 6695–6702 DOI: 10.1021/jp004406+

Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia Robert Balawender, Bennasser Safi, and Paul Geerlings pp 6703–6710 DOI: 10.1021/jp0045538

Molecular Structures of Related Compounds of Mesogens Studied by 1H NMR Using a Liquid Crystal Solvent:  Tolan and trans-Azobenzene Kaori Inoue, Hiroshi Takeuchi, and Shigehiro Konaka pp 6711–6716 DOI: 10.1021/jp0045944 Supporting Info

On the Ability of Modified Peptide Links to Form Hydrogen Bonds Carlos Alemán pp 6717–6723 DOI: 10.1021/jp010198p

Structure and Stability of AlC2N Isomers:  A Comparative ab Initio and DFT Study Carmen Barrientos, Alvaro Cimas, and Antonio Largo pp 6724–6728 DOI: 10.1021/jp010263v

Theoretical Calculation of Bond Dissociation Energies and Enthalpies of Formation for Halogenated Molecules Yannis G. LazarouAlexandros V. Prosmitis, Vassileios C. Papadimitriou, and Panos Papagiannakopoulos pp 6729–6742 DOI: 10.1021/jp010309k

Ab Initio Study of the Energetics of Protonation and Homocomplexed Cation Formation in Systems with Pyridine and Its Derivatives Mariusz Makowski, Rafał Sadowski, Danuta Augustin-Nowacka, and Lech Chmurzyñski pp 6743–6749 DOI: 10.1021/jp010329m

Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl Radicals David J. Henry, Christopher J. Parkinson, Paul M. Mayer, and Leo Radom* pp 6750–6756 DOI: 10.1021/jp010442c Supporting Info

CO Desorption from Oxygen Species on Carbonaceous Surface:  1. Effects of the Local Structure of the Active Site and the Surface Coverage Alejandro Montoya, Thanh-Thai T. Truong, Fanor Mondragón, and Thanh N. Truong pp 6757–6764 DOI: 10.1021/jp010572l

Internal Rotation in Energetic Systems:  TATB M. Riad Manaa and Laurence E. Fried pp 6765–6768 DOI: 10.1021/jp010890k

Propagation and Interaction of Cellular Fronts in a Closed System M. Fuentes, M. N. Kuperman, and P. De Kepper pp 6769–6774 DOI: 10.1021/jp0037192

Issue 28

Photodissociation Dynamics of Acetic Acid and Trifluoroacetic Acid at 193 nm Hyuk Tae Kwon, Seung Keun Shin, Sang Kyu Kim, and Hong Lae KimChan Ryang Park pp 6775–6779 DOI: 10.1021/jp010787v

Investigation of the Structural Conformation of Biphenyl by Solid State 13C NMR and Quantum Chemical NMR Shift Calculations Dewey H. Barich, Ronald J. Pugmire, and David M. GrantRobbie J. Iuliucci pp 6780–6784 DOI: 10.1021/jp004314k

Orientational and Vibrational Relaxation Dynamics of Perylene and 1-Methylperylene in Aldehydes and Ketones S. N. Goldie and G. J. Blanchard pp 6785–6793 DOI: 10.1021/jp0044680

Relationship between Electron Spin Polarization, Electron Exchange Interaction, and Lifetime:  The Excited Multiplet States of Phthalocyaninatosilicon Covalently Linked to One Nitroxide Radical Kazuyuki Ishii, Shoji Takeuchi, and Nagao Kobayashi pp 6794–6799 DOI: 10.1021/jp010077p

Very Slow Intramolecular Vibrational Energy Redistribution (IVR) for Molecules in Planar Conformations Caitlin Engelhardt, John C. Keske, Frances S. Rees, Yehudi B. Self-Medlin, Hyun S. Yoo, and Brooks H. Pate pp 6800–6807 DOI: 10.1021/jp010300i

Anion Rotation and Cation Diffusion in Low-Temperature Sodium Orthophosphate:  Results from Solid-State NMR Michael Witschas and Hellmut EckertHans Freiheit and Andrew PutnisGaby Korus and Martin Jansen pp 6808–6816 DOI: 10.1021/jp003635t

Channeling of Products in the Hot Atom Reaction H + (CN)2 → HCN/HNC + CN and in the Reaction of CN with CH3SH Brian K. Decker and R. Glen Macdonald pp 6817–6825 DOI: 10.1021/jp0108061

Spectroscopic Investigations of Polyamido Amine Starburst Dendrimers Using the Solvatochromic Probe Phenol Blue Dana L. Richter-Egger, Jeff C. Landry, Aaron Tesfai, and Sheryl A. Tucker pp 6826–6833 DOI: 10.1021/jp0100396

Spectral Properties of Fluorophores Combining the Boronic Acid Group with Electron Donor or Withdrawing Groups. Implication in the Development of Fluorescence Probes for Saccharides Nicolas DiCesare and Joseph R. Lakowicz pp 6834–6840 DOI: 10.1021/jp010076x

Hydrogen-Bonded Bridges in Complexes of o-Cyanophenol:  Laser-Induced Fluorescence and IR/UV Double-Resonance Studies M. Broquier, F. Lahmani, and A. Zehnacker-RentienV. Brenner and Ph. MilliéA. Peremans pp 6841–6850 DOI: 10.1021/jp010218n

Two New Concepts to Measure Fluorescence Resonance Energy Transfer via Fluorescence Correlation Spectroscopy:  Theory and Experimental Realizations Jerker Widengren, Enno Schweinberger, Sylvia Berger, and Claus A. M. Seidel pp 6851–6866 DOI: 10.1021/jp010301a

Oxidation Processes of N,S-Diacetyl-l-cysteine Ethyl Ester:  Influence of S-Acetylation Nicolas Varmenot, Samy Remita, Zohreh Abedinzadeh, Pawel Wisniowski, Grazyna Strzelczak, and Krzysztof Bobrowski pp 6867–6875 DOI: 10.1021/jp010341e

An Infrared and X-ray Absorption Study of the Structure and Equilibrium of Chromate, Bichromate, and Dichromate in High-Temperature Aqueous Solutions Markus M. Hoffmann, John G. Darab, and John L. Fulton pp 6876–6885 DOI: 10.1021/jp0104740

Anion Photoelectron Spectroscopy of Aluminum Phosphide Clusters Harry Gómez, Travis R. Taylor, and Daniel M. Neumark pp 6886–6893 DOI: 10.1021/jp0105544

Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran Daniel Autrey and Jaan Laane pp 6894–6899 DOI: 10.1021/jp0106810

Kinetics of Reactions of H Atoms With Ethane and Chlorinated Ethanes Mikhail G. Bryukov, Irene R. Slagle, and Vadim D. Knyazev pp 6900–6909 DOI: 10.1021/jp0106505 Supporting Info

Reaction Rate Prediction via Group Additivity Part 1:  H Abstraction from Alkanes by H and CH3 R. Sumathi, H.-H. Carstensen, and William H. Green, Jr. pp 6910–6925 DOI: 10.1021/jp010697q Supporting Info

Theoretical Study of Molecular Structure, Tautomerism, and Geometrical Isomerism of Moxonidine:  Two-Layered ONIOM Calculations Milan Remko, Owen A. Walsh, and W. Graham Richards pp 6926–6931 DOI: 10.1021/jp010637k

B3LYP and CCSD(T) Studies of the Mechanisms of Unimolecular Reactions of HXCS (X = H and F) Chin-Hung Lai, Ming-Der Su, and San-Yan Chu pp 6932–6937 DOI: 10.1021/jp010648d

A Model for Resonance-Assisted Hydrogen Bonding in Crystals and Its Graph Set Analysis Robert W. Munn and Craig J. Eckhardt pp 6938–6942 DOI: 10.1021/jp011038g

Does H2 Rotate Freely Inside Fullerenes? R. J. Cross pp 6943–6944 DOI: 10.1021/jp011054d

Understanding the Facile Photooxidation of Ru(bpy)32+ in Strongly Acidic Aqueous Solution Containing Dissolved Oxygen Amitava Das, Vishwas Joshi, Dilip Kotkar, Vinit S. Pathak, V. Swayambunathan, Prashant V. Kamat, and Pushpito K. Ghosh pp 6945–6954 DOI: 10.1021/jp0039924 Supporting Info

Production of a Chemically-Bound Dimer of 2,4,6-TNT by Transient High Pressure Ray Engelke, Normand C. Blais, Stephen A. Sheffield, and Robert K. Sander pp 6955–6964 DOI: 10.1021/jp010492h

Issue 29

An Investigation of the Dynamic and Conformational Properties of Alkylcyclohexanes Absorbed in Siliceous Zeolite ZSM-5 Yining Huang and James Leech pp 6965–6970 DOI: 10.1021/jp010048e

14N/15N Isotope Effect on the Electron Transfer Process between N,N,N‘,N‘-Tetramethyl-p-phenylenediamine and Wurster's Blue Jian-Ming Lü, Xiao-Lin Wen, Long-Ming Wu, You-Cheng Liu, and Zhong-Li Liu pp 6971–6975 DOI: 10.1021/jp010668f

Low-Temperature Rotational Relaxation of N2 in Collisions with Ne F. J. Aoiz, L. Bañares, V. J. Herrero, B. Martínez-Haya, M. Menéndez, P. Quintana, I. Tanarro, and E. Verdasco pp 6976–6982 DOI: 10.1021/jp010845c

Discrimination and Interpretation of Spectral Phenomena by Room-Temperature Single-Molecule Spectroscopy Christian Blum, Frank Stracke, Stefan Becker, Klaus Müllen, and Alfred J. Meixner pp 6983–6990 DOI: 10.1021/jp0031092

Predominant Conformations of (2R,3R)-(−)-2,3-Butanediol Feng Wang and P. L. Polavarapu pp 6991–6997 DOI: 10.1021/jp010550z

Reactions of Fe with H2O and FeO with H2. A Combined Matrix Isolation FTIR and Theoretical Study Luning Zhang, Mingfei Zhou, Limin Shao, Wenning Wang, Kangnian Fan, and Qizong Qin pp 6998–7003 DOI: 10.1021/jp010914n

Direct Molecular Dynamics Using Quantum Chemical Hamiltonians:  C60 Impact on a Passive Surface Ya-Wen Hsiao, Keith Runge, Marshall G. Cory, and Rodney J. Bartlett pp 7004–7010 DOI: 10.1021/jp011394z

Mechanism of the Hydrolysis of Halogen Nitrates in Small Water Clusters Studied by Electronic Structure Methods Jonathan P. McNamara and Ian H. Hillier pp 7011–7024 DOI: 10.1021/jp0100304

Methane Chemistry in the Hot Supersonic Nozzle L. Romm, Y. H. Kim, and G. A. Somorjai pp 7025–7030 DOI: 10.1021/jp010366d

Simultaneous Uptake of DMS and Ozone on Water M. Gershenzon and P. DavidovitsJ. T. Jayne, C. E. Kolb, and D. R. Worsnop pp 7031–7036 DOI: 10.1021/jp010696y

First-Principles Theoretical Study of Molecular HCl Adsorption on a Hexagonal Ice (0001) Surface Yves A. Mantz, Franz M. Geiger, Luisa T. Molina, and Mario J. MolinaBernhardt L. Trout pp 7037–7046 DOI: 10.1021/jp010817u Supporting Info

Kinetic Study of the Reactions of CaO with H2O, CO2, O2, and O3:  Implications for Calcium Chemistry in the Mesosphere J. M. C. Plane and R. J. Rollason pp 7047–7056 DOI: 10.1021/jp010810c

Excited-State Molecular Dynamics Simulations of Conjugated Oligomers Using the Electronic Density Matrix Matteo Tommasini, Giuseppe Zerbi, Vladimir Chernyak, and Shaul Mukamel pp 7057–7071 DOI: 10.1021/jp010275g

Density Functional Theory and Ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of SiH4-n(CH3)n + H → SiH3-n(CH3)n + H2, n = 1−3 Xin Yu, Shen-Min Li, Zhen-Feng Xu, Ze-Sheng Li, and Chia-Chung Sun pp 7072–7078 DOI: 10.1021/jp004087m

A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Methane on a Zeolite Cluster N. B. OkulikR. Pis Diez and A. H. JubertP. M. Esteves and C. J. A. Mota pp 7079–7084 DOI: 10.1021/jp0046142

Theoretical Study on Structures and Stability of HCCNN+ Isomers Yi-Hong Ding, Ze-Sheng Li, Xu-Ri Huang, and Chia-Chung Sun pp 7085–7090 DOI: 10.1021/jp0103225

Photoinduced Electron Attachment to N2 Adsorbed on Platinum J. L. Whitten pp 7091–7095 DOI: 10.1021/jp010807t

Addition vs Abstraction Reactions of the Methyl Radical with Nitrones, Alkenes, Aldehydes, and Imines Susan L. Boyd and Russell J. Boyd pp 7096–7105 DOI: 10.1021/jp0108115

Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical Investigation Aristotle Papakondylis and Aristides Mavridis pp 7106–7110 DOI: 10.1021/jp010832z

Structure and Bonding in Dinuclear Oxoanions of V, Nb, Ta, Mo, and W Adam J. Bridgeman and Germán Cavigliasso pp 7111–7117 DOI: 10.1021/jp010894p

Theoretical Study of the CH···O Interaction in Fluoromethanes·H2O and Chloromethanes·H2O Complexes Eugene S. Kryachko and Thérèse Zeegers-Huyskens pp 7118–7125 DOI: 10.1021/jp010880j

Theoretical Study of Guanine from Gas Phase to Aqueous Solution:  Role of Tautomerism and Its Implications in Absorption and Emission Spectra Benedetta Mennucci, Alessandro Toniolo, and Jacopo Tomasi pp 7126–7134 DOI: 10.1021/jp0111362

Issue 30

Collisional Properties of the OH Molecule Anthony J. McCaffery and Richard J. Marsh pp 7135–7143 DOI: 10.1021/jp004351b

Spin Sublevel Selectivity in Radiative and Non-Radiative Processes of the Lowest Excited Triplet State of 2,2‘-Bipyridine Takeshi IkeyamaNoriyuki Okabe and Tohru Azumi pp 7144–7150 DOI: 10.1021/jp0100856

Change in Reaction Mechanism with Driving Force in Photoinduced Dissociative Electron Transfer (PDET) Reaction − A Subpicosecond Transient Absorption Study Sukhendu Nath,* Ajay K. Singh, Dipak K. Palit, Avinash V. Sapre, and Jai P. Mittal pp 7151–7156 DOI: 10.1021/jp010303v Supporting Info

Excited State Proton-Transfer Reactions of Coumarin 4 in Protic Solvents Boiko Cohen and Dan Huppert pp 7157–7164 DOI: 10.1021/jp010576q

Diffusion-Limited Acid−Base Nonexponential Dynamics Boiko Cohen and Dan HuppertNoam Agmon pp 7165–7173 DOI: 10.1021/jp0106911

Pressure Effect on Solvation Dynamics in Micellar Environment Kimihiko Hara, Hiroaki Kuwabara, and Okitsugu Kajimoto pp 7174–7179 DOI: 10.1021/jp0109776

Anionic Polymerization of an Acrylonitrile Trimer Studied by Photoelectron Spectroscopy Yuji Fukuda, Masahiko Ichihashi, Akira Terasaki, Tamotsu Kondow, Kazuhiko Osoda, and Koichi Narasaka pp 7180–7184 DOI: 10.1021/jp003143g

ONIOM Study of Chemical Reactions in Microsolvation Clusters:  (H2O)nCH3Cl + OH-(H2O)m (n + m = 1 and 2) Suyong Re and Keiji Morokuma pp 7185–7197 DOI: 10.1021/jp004623a

Conformational Characteristics of Methyl Nitrite:  A Cryospectroscopic Study Benjamin J. van der Veken and Wouter A. Herrebout pp 7198–7204 DOI: 10.1021/jp010476k

Vibrational Spectra of Nickel and Platinum Dioxide Molecules Isolated in Solid Argon Delphine Danset, Laurent Manceron, and Lester Andrews pp 7205–7210 DOI: 10.1021/jp010605x

High Mobility Solvent Holes in Methylcyclohexane I. A. Shkrob, A. D. Liu, M. C. Sauer, Jr., and A. D. Trifunac pp 7211–7215 DOI: 10.1021/jp003052j Supporting Info

Experimentally Coupled Thermokinetic Oscillators:  Phase Death and Rhythmogenesis K.-P. Zeyer, M. Mangold, and E. D. Gilles pp 7216–7224 DOI: 10.1021/jp0041454

Atmospheric Oxidation Mechanism of Methyl Pivalate, (CH3)3CC(O)OCH3 T. J. WallingtonY. Ninomiya, M. Mashino, and M. KawasakiV. L. Orkin, R. E. Huie, and M. J. KuryloW. P. L. Carter, D. Luo, and I. L. Malkina pp 7225–7235 DOI: 10.1021/jp010308s

Pulse Radiolysis Studies of Solvated Electrons in Supercritical Ethane with Methanol as Cosolvent Nada M. Dimitrijevic, Kenji Takahashi, David M. Bartels, and Charles D. Jonah pp 7236–7240 DOI: 10.1021/jp010855d

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species Josefredo R. Pliego, Jr. and José M. Riveros pp 7241–7247 DOI: 10.1021/jp004192w

Electronic Structures and Related Properties of Complexes M(bpy)3n+(M = Re, Os, and Ir; n = 1, 2, and 3, Respectively) Kangcheng Zheng, Juping Wang, Yong Shen, Daibin Kuang, and Fengcun Yun pp 7248–7253 DOI: 10.1021/jp004487+

The Recombination of Propargyl Radicals:  Solving the Master Equation James A. Miller and Stephen J. Klippenstein pp 7254–7266 DOI: 10.1021/jp0102973

DFT Study of the Metal Coordination Center Domain of Fe(II)−Bleomycin Marek Freindorf and Pawel M. Kozlowski pp 7267–7272 DOI: 10.1021/jp010406d Supporting Info

Theoretical Study of 5-phenyltropolone in the S0 and S1 States Yukio Nishimura, Takeshi Tsuji, and Hiroshi Sekiya pp 7273–7280 DOI: 10.1021/jp010638c

A Jahn−Teller Geometric Distortion Effect on the Woodward−Hoffmann Rule in Thermal Decompositions of Diazetines Shinichi Yamabe and Tsutomu Minato pp 7281–7286 DOI: 10.1021/jp0106808

Solvent Effects on Nuclear Shieldings:  Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects? Benedetta Mennucci, José M. Martínez, and Jacopo Tomasi pp 7287–7296 DOI: 10.1021/jp010837w

An Exploration of Long Range Electronic Effects in Substituted Alkanes Elizabeth M. Nolan and R. G. Linck pp 7297–7307 DOI: 10.1021/jp010833r Supporting Info

Gas-Phase Experimental and Theoretical Near Edge X-ray Absorption Fine Structure Study of 2-Mercaptobenzothiazole G. Contini, V. Carravetta, V. Di Castro, S. Stranges, R. Richter, and M. Alagia pp 7308–7314 DOI: 10.1021/jp010865e

Comment on “Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1 State:  A Theoretical Insight into Its Photophysics” (J. Phys. Chem. A 2000, 104, 8424) J. Catalán and J. L. G. de Paz pp 7315–7316 DOI: 10.1021/jp010641w

Reply to “Comment on ‘Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1 State:  A Theoretical Insight into Its Photophysics' ” (J. Phys. Chem. A 2000, 104, 8424) J. A. Organero, A. Vargas Diaz, M. Moreno, L. Santos, and A. Douhal pp 7317–7320 DOI: 10.1021/jp0111463

Issue 31

A Linear Chemical Cycle and Oscillations Jun Suzuki and Akio Morita pp 7321–7325 DOI: 10.1021/jp011210g

Mechanism of Collisional Heating in Electrospray Mass Spectrometry:  Ion Trajectory Calculations A. Hoxha, C. Collette, E. De Pauw, and B. Leyh pp 7326–7333 DOI: 10.1021/jp002575o

Excimer and Exciplex Formation in van der Waals Dimers of Toluene and Benzene Hiroyuki SaigusaMika Morohoshi and Soji Tsuchiya pp 7334–7340 DOI: 10.1021/jp010910i

Photoinduced Electron-Transfer from Mono-/Oligo-1,4-phenylenevinylenes Containing Aromatic Amines to C60/C70 and Electron-Mediating Process to Viologen Dication in Polar Solution Hitoshi Onodera, Yasuyuki Araki, Mamoru Fujitsuka, Shinji Onodera, Osamu Ito, Fenglian Bai, Min Zheng, and Jun-Lin Yang pp 7341–7349 DOI: 10.1021/jp011007l

Methyl Group Rotation and 1H and 2H Zeeman Relaxation in Organic Solids Peter A. BeckmannCecil Dybowski and Edward J. GaffneyClelia W. MalloryFrank B. Mallory pp 7350–7355 DOI: 10.1021/jp0111160

Electrochemical Waves on Patterned Surfaces:  Propagation through Narrow Gaps and Channels Konstantin Agladze, Stephanie Thouvenel-Romans, and Oliver Steinbock pp 7356–7363 DOI: 10.1021/jp011294t

Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems Philippe Aplincourt, Christophe Bureau, Jean-Luc Anthoine, and Delano P. Chong pp 7364–7370 DOI: 10.1021/jp0100194

Phase Synchronization of Nonidentical Light-Sensitive Belousov−Zhabotinsky Systems Induced by Variability in a High−Low Illumination Program Marc R. Roussel and Jichang Wang pp 7371–7380 DOI: 10.1021/jp004317x

Ab Initio Study of Energetics of Cationic Heteroconjugation in Pyridine N-Oxide and Its Derivatives Systems Mariusz Makowski, Rafal Tomaszewski, Anna Kozak, and Lech Chmurzynski pp 7381–7390 DOI: 10.1021/jp004240c

Information Theory Thermodynamics of Molecules and Their Hirshfeld Fragments Roman F. Nalewajski and Robert G. Parr pp 7391–7400 DOI: 10.1021/jp004414q

Bond Dissociation Energies of CF3-X Bonds (X = C, O, N, S, Br):  Ab Initio Molecular Orbital Calculation and Application to Evaluation of Fire Suppression Ability Haruhiko Fukaya, Taizo Ono, and Takashi Abe pp 7401–7404 DOI: 10.1021/jp011641z

Charge Density and Topological Analysis of Pentafluorobenzoic Acid Ansgar Bach, Dieter Lentz, and Peter Luger pp 7405–7412 DOI: 10.1021/jp004626n Supporting Info

Quantum Mechanical Studies of Pressure Effects in Crystalline Ammonium Dinitramide Dan C. Sorescu and Donald L. Thompson pp 7413–7422 DOI: 10.1021/jp011175d

Simulation Studies of Proton Transfer in N2H7+ Cluster by Classical ab Initio Monte Carlo and Quantum Wave Packet Dynamics Toshio Asada, Haruya Haraguchi, and Kazuo Kitaura pp 7423–7428 DOI: 10.1021/jp004514w

Stabilization of Hydrate Structure H by N2 and CH4 Molecules in 435663 and 512 Cavities, and Fused Structure Formation with 51268 Cage:  A Theoretical Study Arshad Khan pp 7429–7434 DOI: 10.1021/jp010264n

Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 3. Dissociation in Collisions of Vibrationally Excited Reactants P. J. S. B. Caridade, M. Betancourt, J. D. Garrido, and A. J. C. Varandas pp 7435–7440 DOI: 10.1021/jp010291d

Propagation of 3D Wave Packets for Nonzero Total Angular Momentum Using the Split Operator Method irts Barinovs, Nikola Marković, and Gunnar Nyman pp 7441–7445 DOI: 10.1021/jp011036w

Aluminum (III) Interactions with Sulfur-Containing Amino Acid Chains Jose M. Mercero, Arantxa Irigoras, Xabier Lopez, Joseph E. Fowler, and Jesus M. Ugalde pp 7446–7453 DOI: 10.1021/jp0112121

Disilane Internal Rotation Vojislava Pophristic, Lionel Goodman, and Cheryl T. Wu pp 7454–7459 DOI: 10.1021/jp011326c

Theoretical Study of the Reaction Mechanism of Fe Atoms with H2O, H2S, O2 and H+ Alexander M. Mebel and Der-Yan Hwang pp 7460–7467 DOI: 10.1021/jp011324s

Cluster Analysis of 13C Chemical Shift Tensor Principal Values in Polycyclic Aromatic Hydrocarbons Julio C. Facelli, Bret K. Nakagawa, Anita M. Orendt, and Ronald J. Pugmire pp 7468–7472 DOI: 10.1021/jp0113228 Supporting Info

Energetics of Aluminum Combustion Peter Politzer, Pat Lane, and M. Edward Grice pp 7473–7480 DOI: 10.1021/jp011401j

Hydrogen Bond vs Proton Transfer between Neutral Molecules in the Gas Phase Ibon Alkorta, Isabel Rozas, Otilia Mó, Manuel Yáñez, and José Elguero pp 7481–7485 DOI: 10.1021/jp0116407

Cooperative Interactions of Unlike Macromolecules:  3. NMR and Theoretical Study of the Electrostatic Coupling of Sodium Polyphosphates with Diallyl(dimethyl)ammonium Chloride−Acrylamide Copolymers Jaroslav Kříž and Jiří DybalHerbert Dautzenberg pp 7486–7493 DOI: 10.1021/jp010185b

Mechanisms of in Situ Scanning Tunnelling Microscopy of Organized Redox Molecular Assemblies. Alexander M. Kuznetsov and Jens Ulstrup: p 7494 DOI: 10.1021/jp011838r

Issue 32

Fluorescence Anisotropy Decay in Polymer−Surfactant Aggregates Sobhan Sen, Dipankar Sukul, Partha Dutta, and Kankan Bhattacharyya pp 7495–7500 DOI: 10.1021/jp004275c

Phase and Energy Relaxation of Vibrational Motion and Its Manifestation in Femtosecond Pump−Probe Experiments on I2 in Rare Gas Environments V. A. Ermoshin and V. EngelA. K. Kazansky pp 7501–7507 DOI: 10.1021/jp004408u

Elementary Reactions of Energy-Selected Fluoroethene and 1,1-Difluoroethene Ions. 2. The Kinetics of HF-Loss Felix Güthe, Helmut Baumgärtel, and Karl-Michael Weitzel pp 7508–7513 DOI: 10.1021/jp010847x

Polarized Infrared Absorption Spectra of Matrix-Isolated Allyl Radicals Sreela Nandi, Pamela A. Arnold, Barry K. Carpenter, Mark R. Nimlos, David C. Dayton, and G. Barney Ellison pp 7514–7524 DOI: 10.1021/jp011163s

Distinction between Light and Heavy Lanthanide(III) Ions Based on the 1H NMR Spectra of Heteroleptic Triple-Decker Phthalocyaninato Sandwich Complexes Dennis P. Arnold and Jianzhuang Jiang pp 7525–7533 DOI: 10.1021/jp0105847 Supporting Info

Photoelectron Spectroscopy of Yttrium Oxide Cluster Anions:  Effects of Oxygen and Metal Atom Addition Axel Pramann, Yoshiaki Nakamura, and Atsushi NakajimaKoji Kaya pp 7534–7540 DOI: 10.1021/jp010749b

Infrared Spectrum of the H3N−HI Complex in Solid Ne, Ar, Ne/Ar, Kr, and N2. Comparisons of Matrix Effects on Hydrogen-Bonded Complexes Lester Andrews and Xuefeng Wang pp 7541–7550 DOI: 10.1021/jp011205c

Theoretical Investigation of the H3O+(H2O)4 Cluster R. A. Christie and K. D. Jordan pp 7551–7558 DOI: 10.1021/jp011241b

Laser-Induced Fluorescence of the CHClCHO Radical and Reaction of Oxygen Atoms with Halogenated Ethylenes Satoshi Inomata, Isabelle Bridier, Masashi Furubayashi, Takashi Imamura, and Gen InoueMakoto YamaguchiNobuaki Washida pp 7559–7568 DOI: 10.1021/jp011253x Supporting Info

UV Spectrum of the High Energy Conformer of 1,3-Butadiene in the Gas Phase Jack Saltiel, Donald F. Sears Jr., and Andrzej M. Turek pp 7569–7578 DOI: 10.1021/jp011493c

CH2 + CO2 → CH2O + CO, One-Step Oxygen Atom Abstraction or Addition/Fragmentation via α-Lactone? Dalila Kovacs and James E. Jackson pp 7579–7587 DOI: 10.1021/jp003510o Supporting Info

Rate Coefficients and Mechanistic Analysis for the Reaction of Hydroxyl Radicals with 1,1-Dichloroethylene and trans-1,2-Dichloroethylene over an Extended Temperature Range Takahiro Yamada, Abdulaziz El-Sinawi, Masud Siraj, and Philip H. TaylorJingping Peng, Xiaohua Hu, and Paul Marshall pp 7588–7597 DOI: 10.1021/jp0109067 Supporting Info

Atmospheric Chemistry of Three C10 Alkanes Sara M. Aschmann, Janet Arey, and Roger Atkinson pp 7598–7606 DOI: 10.1021/jp010909j

Reaction Kinetics in Ionic Liquids:  Pulse Radiolysis Studies of 1-Butyl-3-methylimidazolium Salts David Behar, Carlos Gonzalez, and Pedatsur Neta pp 7607–7614 DOI: 10.1021/jp011405o

Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1:  A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants Piotr Kaszynski pp 7615–7625 DOI: 10.1021/jp003459o Supporting Info

Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 2: A Comparison of Ab Initio and Density Functional Methods in the Description of Redox Processes Piotr Kaszynski pp 7626–7633 DOI: 10.1021/jp0109574 Supporting Info

Ab Initio Investigation of Hydrogenation of C60 Yasuharu Okamoto pp 7634–7637 DOI: 10.1021/jp0104583

On the Full Topology of the Laplacian of the Electron Density II:  Umbrella Inversion of the Ammonia Molecule Nathaniel O. J. Malcolm and Paul L. A. Popelier pp 7638–7645 DOI: 10.1021/jp0113937

Classical and Mixed Quantum Mechanical/Molecular Mechanical Simulation of Hydrated Manganous Ion Jorge Iglesias Yagüe, Ahmed M. Mohammed, Hannes Loeffler, and Bernd M. Rode pp 7646–7650 DOI: 10.1021/jp010436g

A Gaussian-2 ab Initio Study of the [C2H5S]- Potential Energy Surface:  I. Structures and Energetics of [C2H5S]- Anions and Fragmentation Pathways of the Thioethoxide Anion S.-W. ChiuWai-Kee Li pp 7651–7664 DOI: 10.1021/jp010063j

Stable Hexacoordinated Neutral Complexes between Silyl Halides and Two Water or Two Ammonia Molecules:  SiX4Y2 (X = H, F, Cl; Y = H2O, NH3) Igor S. Ignatyev and Henry F. Schaefer, III pp 7665–7671 DOI: 10.1021/jp0104334

Accurate Theoretical Study of the Excited States of Boron and Aluminum Carbides, BC, AlC. 2 Demeter Tzeli and Aristides Mavridis pp 7672–7685 DOI: 10.1021/jp010459v

Ab Initio Study of the HF(Χ1 )−H(2S) van der Waals Complex Vladimír Lukeš, Imrich Vrábel, Viliam Laurinc, and Stanislav Biskupi pp 7686–7692 DOI: 10.1021/jp010583e

Stabilization of the Pseudo-Benzene N6 Ring with Oxygen Kenneth J. Wilson, S. Ajith Perera, and Rodney J. BartlettJohn D. Watts pp 7693–7699 DOI: 10.1021/jp010783q

Vibrational Structure and Vibronic Coupling in the Carbon 1s Photoelectron Spectra of Ethane and Deuteroethane Tor Karlsen, Leif J. Sthre, Knut J. Børve, Nora Berrah, Edwin Kukk, John D. Bozek, Thomas X. Carroll, and T. Darrah Thomas pp 7700–7706 DOI: 10.1021/jp010863u

Direct ab Initio Dynamics Calculations of the Reaction Rates for the Hydrogen Abstraction OH + HBr → H2O + Br Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun pp 7707–7712 DOI: 10.1021/jp010879k

Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) V. Van Speybroeck, Y. Borremans, D. Van Neck, and M. WaroquierS. Wauters, M. Saeys, and G. B. Marin pp 7713–7723 DOI: 10.1021/jp010992a

A Systematic Study of the Reactions of OH- with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions Yurii A. BorisovEdgar E. Arcia, Steven L. Mielke, Bruce C. Garrett, and Thom H. Dunning, Jr. pp 7724–7736 DOI: 10.1021/jp011447c Supporting Info

Electronic Structure, Stability, and Nature of Bonding of the Complexes of C2H2 and C2H4 with H+, Li+, and Na+ Ions. Extensive ab Initio and Density Functional Study Tapas KarR. PonecA. B. Sannigrahi pp 7737–7744 DOI: 10.1021/jp011513a

C5H4:  Pyramidane and Its Low-Lying Isomers Joseph P. Kenny, Karl M. Krueger, Jonathan C. Rienstra-Kiracofe, and Henry F. Schaefer III pp 7745–7750 DOI: 10.1021/jp011642r

Multidimensional Electron Transfer Pathways in a Tetrahedral Tetrakis{4-[N,N-di(4-methoxyphenyl)amino]phenyl}Phosphonium Salt:  One-Step vs Two-Step Mechanism Christoph Lambert, Gilbert Nöll, and Frank Hampel pp 7751–7758 DOI: 10.1021/jp004515o

Two-Photon Spectroscopy of π-Conjugated Polymers:  The Case of Poly[1,6-bis(3,6-dihexadecyl-N-carbazolyl)-2,4-hexadiyne] (PolyDCHD-HS) Laura Moroni, Pier Remigio Salvi, and Cristina GelliniGiovanna Dellepiane, Davide Comoretto, and Carla Cuniberti pp 7759–7764 DOI: 10.1021/jp010677o

Issue 33

High Dimensional Model Representations Genyuan Li, Carey Rosenthal, and Herschel Rabitz pp 7765–7777 DOI: 10.1021/jp010450t

Time Resolved Resonance Raman, Ab Initio Hartree−Fock, and Density Functional Theoretical Studies on the Transients States of Perfluoro-p-Benzoquinone G. Balakrishnan, P. Mohandas, and S. Umapathy pp 7778–7789 DOI: 10.1021/jp003933q

Consecutive Photolyses of Naphthalenedicarboxylic Anhydrides in Low Temperature Matrixes:  Experimental and Computational Studies on Naphthynes and Benzocyclopentadienylideneketenes Tadatake Sato, Hiroyuki Niino, and Akira Yabe pp 7790–7798 DOI: 10.1021/jp010746z Supporting Info

Reactions of Laser-Ablated Platinum with Nitrogen:  Matrix Infrared Spectra of Platinum Nitride, Complexes, and Anions Angelo Citra, Xuefeng Wang, William D. Bare, and Lester Andrews pp 7799–7811 DOI: 10.1021/jp011542l

Infrared Spectrum of the Palladium Nitrosyl Complex Isolated in Solid Argon Lahouari Krim, Esmaïl M. Alikhani, and Laurent Manceron pp 7812–7816 DOI: 10.1021/jp0111416

Infrared Spectra and Structures of Nickel and Palladium Dinitrosyl Complexes Isolated in Solid Argon Mohammad Esmaïl Alikhani, Lahouari Krim, and Laurent Manceron pp 7817–7822 DOI: 10.1021/jp011142y

Stark Shift of Rotational Lines in the UV Spectrum of the Charge-Transfer Molecule Benzonitrile Klaus Siglow and Hans Jürgen Neusser pp 7823–7827 DOI: 10.1021/jp011414x

Free-Jet Electronic Spectroscopy of the PO2 Radical Jie Lei, Alexey Teslja, Boris Nizamov, and Paul J. Dagdigian pp 7828–7833 DOI: 10.1021/jp011778p

Reactions of Hydroxyl Radical with Dimethyl Methylphosphonate and Diethyl Methylphosphonate. A Fundamental Mechanistic Study Ailette Aguila, Kevin E. O'Shea, Thomas Tobien, and Klaus-Dieter Asmus pp 7834–7839 DOI: 10.1021/jp002367w

Kinetics and Products of the IO Self-Reaction William J. Bloss, David M. Rowley, R. Anthony Cox, and Roderic L. Jones pp 7840–7854 DOI: 10.1021/jp0044936 Supporting Info

Kinetics and Products of the IO + BrO Reaction David M. Rowley, William J. Bloss, R. Anthony Cox, and Roderic L. Jones pp 7855–7864 DOI: 10.1021/jp004494y

Primary and Secondary Glyoxal Formation from Aromatics:  Experimental Evidence for the Bicycloalkyl−Radical Pathway from Benzene, Toluene, and p-Xylene R. Volkamer, U. Platt, and K. Wirtz pp 7865–7874 DOI: 10.1021/jp010152w

Polar Effects Control Hydrogen-Abstraction Reactions of Charged, Substituted Phenyl Radicals Jenny L. Heidbrink, Luis E. Ramírez-Arizmendi, Kami K. Thoen, Leo Guler, and Hilkka I. Kenttämaa pp 7875–7884 DOI: 10.1021/jp0103676

Period-Adding Bifurcations in Mixed-Mode Oscillations in the Belousov−Zhabotinsky Reaction at Various Residence Times in a CSTR Malgorzata RachwalskaAndrzej L. Kawczyński pp 7885–7888 DOI: 10.1021/jp0108059

Low-Temperature Kinetics of Reactions of the OH Radical with Propene and 1-Butene Studied by a Pulsed Laval Nozzle Apparatus Combined with Laser-Induced Fluorescence Andrei B. Vakhtin, Seonkyung Lee, Dwayne E. Heard, Ian W. M. Smith, and Stephen R. Leone pp 7889–7895 DOI: 10.1021/jp010809d

Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory François Lorant and Françoise BeharWilliam A. Goddard, IIIYongchun Tang pp 7896–7904 DOI: 10.1021/jp004094a

DFT Calculations for Cu-, Ag-, and Au-Containing Molecules F. Sue Legge, Graeme L. Nyberg, and J. Barrie Peel pp 7905–7916 DOI: 10.1021/jp0101918

Properties of Small Bimetallic Ni−Cu Clusters Pedro A. Derosa, Jorge M. Seminario, and Perla B. Balbuena pp 7917–7925 DOI: 10.1021/jp0104637

Energy of Crowded Molecules:  3,4,5-Trimethoxybenzoic Acid Maria Victoria Roux, Pilar Jiménez, Paola-Andrea Mayorga, and Juan Z. DávalosStanislav BöhmOtto Exner pp 7926–7932 DOI: 10.1021/jp011188r

Density Functional Theory Study of the β-Carotene Radical Cation Fahmi Himo pp 7933–7937 DOI: 10.1021/jp011473a

Are the Properties of Shells Ligand Dependent? An ab Initio Study of Mixed H3+Arn(H2)m (n + m = 6) Cations Malgorzata Kaczorowska, Szczepan Roszak, and Jerzy Leszczynski pp 7938–7944 DOI: 10.1021/jp011475v

Excited Singlet (S1) State Interactions of 6,11-Dihydroxy-5,12-naphthacenequinone with Aromatic Hydrocarbons M. C. Rath, H. Pal, and T. Mukherjee pp 7945–7956 DOI: 10.1021/jp003420j

Issue 34

Anomalous Magnetic Behaviors of O2−CO2 Mixed Solid A. Tohdoh and K. Kaneko pp 7957–7959 DOI: 10.1021/jp0114945

Analysis of Intermolecular Coordinate Contributions to Third-Order Ultrafast Spectroscopy of Liquids in the Harmonic Oscillator Limit Dale McMorrow, Napoleon Thantu, Valeria Kleiman, and Joseph S. MelingerWilliam T. Lotshaw pp 7960–7972 DOI: 10.1021/jp002449k

Molecular Dynamics Study of the Self-Diffusion of Ions in B2O3 Melt at High Pressure Jason DiefenbacherPaul F. McMillan pp 7973–7978 DOI: 10.1021/jp003756t

Investigation of Electron Delocalization and Ultrafast Studies of RuII/OsII Dyads with Ethynyl/Butadiynyl-Bridged Polyphosphines Dengfeng Xu, Jin Z. Zhang, and Bo Hong pp 7979–7988 DOI: 10.1021/jp003907s Supporting Info

Photophysical Dynamics of Single Molecules Studied by Spectrally-Resolved Fluorescence Lifetime Imaging Microscopy (SFLIM) Philip Tinnefeld, Dirk-Peter Herten, and Markus Sauer pp 7989–8003 DOI: 10.1021/jp010365l

Ultrafast Rotational Anisotropy Measurements:  Strong-Field Nonlinear Saturation Effects Emily J. Brown, Igor Pastirk, and Marcos Dantus pp 8004–8010 DOI: 10.1021/jp010543a

Microwave-Induced Quantum Beats in Micellized Radical Pairs under Spin-Locking Conditions Vitaly R. Gorelik, Kiminori Maeda, Haruhiko Yashiro, and Hisao Murai pp 8011–8017 DOI: 10.1021/jp0109628

Controlling the Energy and Electron Transfer in a Novel Ruthenium Bipyridyl Complex:  An ESR Study Eylon Yavin, Lev Weiner, Rina Arad-Yellin, and Abraham Shanzer pp 8018–8024 DOI: 10.1021/jp0111113

Correlation Effects in the Two-Dimensional Vibrational Spectroscopy of Coupled Vibrations N. Demirdöven, M. Khalil, O. Golonzka, and A. Tokmakoff pp 8025–8030 DOI: 10.1021/jp011215d

Control of Intramolecular Proton Transfer by a Laser Field Y. Ohta, T. Bando, T. Yoshimoto, K. Nishi, H. Nagao, and K. Nishikawa pp 8031–8037 DOI: 10.1021/jp004209a

Study of the Extinction Dynamics of the Mercury Beating Heart Reaction in Acid Solution and in the Presence of γ-Radiation Susana Castillo-RojasJosé Luz González-ChávezLuis VicenteGuillermina Burillo pp 8038–8045 DOI: 10.1021/jp010823q

Generation of Xanthenium and 9-Phenylxanthenium Carbocations in Subcritical Water and Reactivity with Amylamine Sudhir N. V. K. Aki, Junbo Feng, John E. Chateauneuf, and Joan F. Brennecke pp 8046–8052 DOI: 10.1021/jp010915f

Front Propagation in Patterned Precipitation. 1. Simulation of a Migrating Co(OH)2 Liesegang Pattern M. Al-Ghoul and R. Sultan pp 8053–8058 DOI: 10.1021/jp011158o

Elucidation of Fragmentation Pathways for the Collision-Induced Dissociation of the Binary Ag(I) Complex with Phenylalanine Erach R. Talaty, B. Asiri Perera, Andrea L. Gallardo, Jessica M. Barr, and Michael J. Van Stipdonk pp 8059–8068 DOI: 10.1021/jp011411k

Spur Decay Kinetics of the Solvated Electron in Heavy Water Radiolysis David M. Bartels, David Gosztola, and Charles D. Jonah pp 8069–8072 DOI: 10.1021/jp012153u

Sulfur Isotopic Fractionation in the Gas-Phase Oxidation of Sulfur Dioxide Initiated by Hydroxyl Radicals Fok-Yan Leung, A. J. Colussi, and M. R. Hoffmann pp 8073–8076 DOI: 10.1021/jp011014+

Bonding Interactions in Olefin (C2X4, X = H, F, Cl, Br, I, CN) Iron Tetracarbonyl Complexes:  Role of the Deformation Energy in Bonding and Reactivity David L. Cedeño and Eric WeitzAttila Bérces pp 8077–8085 DOI: 10.1021/jp011392e

A Systematic ab Initio Study of the Hydration of Selected Palladium Square-Planar Complexes. A Comparison with Platinum Analogues Michal Zeizinger, Jaroslav V. Burda, Jiří Šponer, Vojtěch Kapsa, and Jerzy Leszczynski pp 8086–8092 DOI: 10.1021/jp010636s

Density Functional Theory Calculation of Molecular Structure and Vibrational Spectra of Dibenzothiophene in the Ground and the Lowest Triplet State Sang Yeon Lee pp 8093–8097 DOI: 10.1021/jp010991i

Theoretical Investigation of 19F NMR Chemical Shielding Tensors in Fluorobenzenes Lori K. Sanders and Eric Oldfield pp 8098–8104 DOI: 10.1021/jp011114f Supporting Info

Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNx and C70-xBx (x = 2−10) Zhongfang Chen, Uwe Reuther, and Andreas HirschWalter Thiel pp 8105–8110 DOI: 10.1021/jp0118773

Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements Catherine E. Check, Timothy O. Faust, John M. Bailey, Brian J. Wright, Thomas M. Gilbert, and Lee S. Sunderlin pp 8111–8116 DOI: 10.1021/jp011945l Supporting Info

Issue 35

Efficient Generation of the Ligand Field Excited State of Tris-(2,2‘-bipyridine)-ruthenium(II) through Sequential Two-Photon Capture by [Ru(bpy)3]2+ or Electron Capture by [Ru(bpy)3]3+ David W. Thompson, James F. Wishart, Bruce S. Brunschwig, and Norman Sutin pp 8117–8122 DOI: 10.1021/jp011854o

Femtosecond Time-Resolved Fluorescence Study of Photoisomerization of trans-Azobenzene Tatsuya Fujino, Sergei Yu. Arzhantsev, and Tahei Tahara pp 8123–8129 DOI: 10.1021/jp0110713

Formation and Autoionization of a Dipole-Forbidden Superexcited State of CS2 Yasumasa Hikosaka and Koichiro Mitsuke pp 8130–8135 DOI: 10.1021/jp011112v

Solvent Dependence of Electronic Relaxation in All-trans Retinal Studied by One- and Two-Photon Induced Transient Absorption Erica J. Larson, Sarah J. Pyszczynski, and Carey K. Johnson pp 8136–8144 DOI: 10.1021/jp011557j

Substituent Effects in the Binding of Alkali Metal Ions to Pyridines Studied by Threshold Collision-Induced Dissociation and ab Initio Theory:  The Aminopyridines M. T. Rodgers pp 8145–8153 DOI: 10.1021/jp011555z Supporting Info

Excited State Processes in Ruthenium(II)/Pyrenyl Complexes Displaying Extended Lifetimes Daniel S. Tyson, Kevin B. Henbest, Jason Bialecki, and Felix N. Castellano pp 8154–8161 DOI: 10.1021/jp011770f Supporting Info

Infrared Spectroscopy of H-Bonded Bridges Stretched across the cis-Amide Group:  II. Ammonia and Mixed Ammonia/Water Bridges A. V. Fedorov and J. R. CableJoel R. Carney and Timothy S. Zwier pp 8162–8175 DOI: 10.1021/jp011178q

Cage Structure and Long-Range Order in Solid Rare Gas Matrixes:  A Combined FTIR and XRD Study Erich Knözinger,* Ewald Babka, and Doris Hallamasek pp 8176–8182 DOI: 10.1021/jp012023l

Adsorption of Water on 8−15 nm NaCl and (NH4)2SO4 Aerosols Measured Using an Ultrafine Tandem Differential Mobility Analyzer Sami Romakkaniemi, Kaarle Hämeri, Minna Väkevä, and Ari Laaksonen pp 8183–8188 DOI: 10.1021/jp010647l

Logical Functions of a Cross Junction of Excitable Chemical Media Jakub Sielewiesiuk and Jerzy Górecki pp 8189–8195 DOI: 10.1021/jp011072v Supporting Info

Wide Temperature Range Kinetics of the O + CHF3 Reaction Abel Fernandez and Arthur Fontijn pp 8196–8199 DOI: 10.1021/jp011492k

Electronic Structure of 1,5-Cyclooctadiene-copper(I)-hexafluoroacetylacetonate L. G. Bulusheva, A. V. Okotrub, T. I. Liskovskaya, S. A. Krupoder, A. V. Gusel'nikov, A. V. Manaev, and V. F. Traven pp 8200–8205 DOI: 10.1021/jp004531l

Is the C2H+H2O Reaction Anomalous? Yi-hong Ding, Xiang Zhang, Ze-sheng Li, Xu-ri Huang, and Chia-chung Sun pp 8206–8215 DOI: 10.1021/jp0045484

Quantum Chemical Studies of Carbohydrate Reactivity:  Acid Catalyzed Ring Opening Reactions Matthias Mohr, Richard A. Bryce, and Ian H. Hillier pp 8216–8222 DOI: 10.1021/jp010901+ Supporting Info

Are Guanine Tetrads Stabilized by Bifurcated Hydrogen Bonds? Michael Meyer, Maria Brandl, and Jürgen Sühnel pp 8223–8225 DOI: 10.1021/jp011179i

Identity Hydrogen Abstraction Reactions, X• + H−X‘ → X−H + X‘• (X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3):  A Valence Bond Modeling Sason Shaik, Wei Wu, Kunming Dong, Lingchun Song, and Philippe C. Hiberty pp 8226–8235 DOI: 10.1021/jp011251c

Symmetry, Radical Ions, and Butadienes:  Exploring the Limits of Density Functional Theory Jonas Oxgaard and Olaf Wiest pp 8236–8240 DOI: 10.1021/jp011336d Supporting Info

MC/MO Study of the Solvent Effect on the Excitation Energies of the (CH3)2NO Radical in Hydrogen-Bonding and Non-Hydrogen-Bonding Solvents Toru Yagi, Kenji Morihashi, and Osamu Kikuchi pp 8241–8247 DOI: 10.1021/jp0113230

Equilibrium Structure, Spectroscopic Constants, and Gas-Phase Basicity of the Silaformyl Anion, HSiO- Jacek Koput and Zbigniew Dutkiewicz pp 8248–8253 DOI: 10.1021/jp011568c

Convergence of the Electrostatic Interaction Based on Topological Atoms P. L. A. Popelier, L. Joubert, and D. S. Kosov pp 8254–8261 DOI: 10.1021/jp011511q

Spin−Orbit Splittings in the Third-Row Transition Elements:  Comparison of Effective Nuclear Charge and Full Breit−Pauli Calculations Shiro Koseki, Dmitri G. Fedorov, Michael W. Schmidt, and Mark S. Gordon pp 8262–8268 DOI: 10.1021/jp011677r

Issue 36

Delocalizing Electrons in Water with Light Dong Hee Son, Patanjali Kambhampati, Tak W. Kee, and Paul F. Barbara pp 8269–8272 DOI: 10.1021/jp012431p

Dynamics in the Early Stages of Decomposition in Liquid Nitromethane and Nitromethane−Diethylamine Mixtures Ephraim Woods, III, Yury Dessiaterik, Roger E. Miller, and Tomas Baer pp 8273–8280 DOI: 10.1021/jp0117765

Hydrodynamics of Shape Relaxation in Viscous Langmuir Monolayer Domains P. Steffen, S. Wurlitzer, and Th. M. Fischer pp 8281–8283 DOI: 10.1021/jp011787y

Complete Bond Force Fields for Trivalent and Deltahedral Cages:  Group Theory and Applications to Cubane, Closo-dodecaborane, and Buckminsterfullerene Arnout Ceulemans, Bruno C. Titeca, Liviu F. Chibotaru, and Ingrid VosPatrick W. Fowler pp 8284–8295 DOI: 10.1021/jp0036792

Ionization Energy of CF3 Deduced from Photoionization of Jet-Cooled CF3Br Gustavo A. GarciaPaul-Marie GuyonIvan Powis pp 8296–8301 DOI: 10.1021/jp011008d

Gas Phase Infrared Spectroscopy of Cationic Indane, Acenaphthene, Fluorene, and Fluoranthene Jos Oomens, Gerard Meijer, and Gert von Helden pp 8302–8309 DOI: 10.1021/jp0110455

Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model Stefano Corni, Chiara Cappelli, Roberto Cammi, and Jacopo Tomasi pp 8310–8316 DOI: 10.1021/jp011079c

A Microwave Spectroscopic Investigation of the Networked Structure of 3-Hydroxytetrahydrofuran-H2O Richard J. Lavrich, Charles R. Torok, and Michael J. Tubergen pp 8317–8322 DOI: 10.1021/jp011437b Supporting Info

Transition from Hydrogen Bonding to Ionization in (HCl)n(NH3)n and (HCl)n(H2O)n Clusters:  Consequences for Anharmonic Vibrational Spectroscopy Galina M. Chaban, R. Benny Gerber, and Kenneth C. Janda pp 8323–8332 DOI: 10.1021/jp011567k

DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+:  Comparison with Proton ENDOR Data Sarah C. Larsen pp 8333–8338 DOI: 10.1021/jp0116003 Supporting Info

Direct Observation of a Hydrogen Atom Adduct to C-5 in Uracil. A Neutralization-Reionization Mass Spectrometric and ab Initio Study Erik A. Syrstad, Shetty Vivekananda, and František Tureek pp 8339–8351 DOI: 10.1021/jp011349r

Direct Observation of a Hydrogen Atom Adduct to O-4 in Uracil. Energetics and Kinetics of Uracil Radicals Jill K. Wolken and František Tureek pp 8352–8360 DOI: 10.1021/jp011348z

Theoretical and Experimental Investigation of the Dynamics of the Production of CO from the CH3 + O and CD3 + O Reactions Timothy P. Marcy, Robert Richard Díaz, Dwayne Heard, and Stephen R. LeoneLawrence B. HardingStephen J. Klippenstein pp 8361–8369 DOI: 10.1021/jp010961f

Structure and Spectra of UO2F2 and Its Hydrated Species Qi Wang and Russell M. Pitzer pp 8370–8375 DOI: 10.1021/jp004009z

Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes:  C60-2x(BN)x (x = 1−7) Jayasree Pattanayak, Tapas Kar, and Steve Scheiner pp 8376–8384 DOI: 10.1021/jp011391m

Issue 37

Resonance Raman and ab Initio Studies of the Electronic Transitions of Aqueous Azide Anion Mark R. Waterland and Anne Myers Kelley pp 8385–8392 DOI: 10.1021/jp010925g

A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer Anders Engdahl, Bengt Nelander, and Gunnar Karlström pp 8393–8398 DOI: 10.1021/jp011082w

Vibrational Effects on the F−F Spin−Spin Coupling Constant (2hJF-F) in FHF- and FDF- Janet E. Del Bene, Meredith J. T. Jordan, S. Ajith Perera, and Rodney J. Bartlett pp 8399–8402 DOI: 10.1021/jp011094h

Fragmentation of Energy-Selected SF5CF3+ Probed by Threshold Photoelectron Photoion Coincidence Spectroscopy: Bond Dissociation Energy of SF5-CF3 and Its Atmospheric Implications R. Y. L. Chim, R. A. Kennedy, R. P. Tuckett, and Weidong ZhouG. K. JarvisD. J. Collins and P. A. Hatherly pp 8403–8412 DOI: 10.1021/jp0116050

Matrix and Time-Resolved Infrared Spectroscopy of Chloro-p-nitrophenylcarbene and Related Species Meng-Lin Tsao, Zhendong Zhu, and Matthew S. Platz pp 8413–8416 DOI: 10.1021/jp011841a Supporting Info

Kinetic and Thermodynamic Investigations of the Photochromism and Solvatochromism of Semipermanent Merocyanines A. V. Metelitsa, J. C. Micheau, N. A. Voloshin, E. N. Voloshina, and V. I. Minkin pp 8417–8422 DOI: 10.1021/jp010419r

Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and Water Francesco Mercuri, Christopher J. Mundy, and Michele Parrinello pp 8423–8427 DOI: 10.1021/jp011046x

Study of the Perpendicular Band Intensities of the CH Chromophore in CHCl3, CHBr3, and CHI3 with Three-Dimensional Dipole Moment Surface from Density Functional Calculations Sheng-Gui He, Lan-Feng Yuan, Hai Lin, and Qing-Shi ZhuXiao-Gang Wang pp 8428–8433 DOI: 10.1021/jp0040906

A Unified Electron Transfer Model for the Different Precursors and Excited States of the Hydrated Electron Tak W. Kee, Dong Hee Son, Patanjali Kambhampati, and Paul F. Barbara pp 8434–8439 DOI: 10.1021/jp004516g

Diffusion Coefficients in Cold Sulfuric Acid Solution J. G. Klenø, M. W. Kristiansen, C. J. Nielsen, E. J. Pedersen, L. R. Williams, and T. Pedersen pp 8440–8444 DOI: 10.1021/jp0106754

Size-Dependent Switching of the Spatiotemporal Structure between a Traveling Wave and Global Rhythm Ryoichi Aihara and Kenichi Yoshikawa pp 8445–8448 DOI: 10.1021/jp010908r

Direct Measurement of the Rate Constant for the CH2(3B1) + CH3 Reaction at 300 K Baoshan Wang and Christopher Fockenberg pp 8449–8455 DOI: 10.1021/jp011350q

Guided Ion Beam Studies of the Reactions of Fe+ and Co+ with CS2 and COS Chad Rue and P. B. ArmentroutIlona Kretzschmar, Detlef Schröder, and Helmut Schwarz pp 8456–8464 DOI: 10.1021/jp0120716

Molecular Mechanics for Chemical Reactions:  A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling Titus V. Albu, José C. Corchado, and Donald G. Truhlar pp 8465–8487 DOI: 10.1021/jp011951h Supporting Info

Barrier to Rotation around the Csp2-Csp2 Bond of the Ketoaldehyde Enol Ether MeC(O)CH=CH−OEt As Determined by 13C NMR and ab Initio Calculations Hans-Christian Siebert, Emad Tajkhorshid, and Janusz Dabrowski pp 8488–8494 DOI: 10.1021/jp004476g

Use of DFT Methods for the Calculation of the Entropy of Gas Phase Organic Molecules:  An Examination of the Quality of Results from a Simple Approach J. Peter Guthrie pp 8495–8499 DOI: 10.1021/jp010321c

Structural and Electronic Properties of an Azamacrocycle, C26H18N6 K. Doll and G. Zwicknagl pp 8500–8503 DOI: 10.1021/jp010736y

Ion Pairs in Polymer Electrolytes Revisited:  An Ab Initio Study Patrik Johansson and Per Jacobsson pp 8504–8509 DOI: 10.1021/jp0109832

Structure and Binding Energies of Monohydrated Cd and Cd2+ Edmond P. F. Lee, Pavel Soldán, and Timothy G. Wright pp 8510–8515 DOI: 10.1021/jp0110410

Understanding the Optical Band Shape:  Coumarin-153 Steady-State Spectroscopy Dmitry V. Matyushov and Marshall D. Newton pp 8516–8532 DOI: 10.1021/jp011074f

Chlorofluoroamines: Ab Initio and DFT Studies on Their Structure, Enthalpies of Formation, and Unimolecular Reaction Pathways K. R. Shamasundar and E. Arunan pp 8533–8540 DOI: 10.1021/jp011331g Supporting Info

New Insight into the Nature of Electron Delocalization:  the Driving Forces for Distorting the Geometry of Stilbene-Like Species Zhong-Heng Yu and Xiao-Qi Peng pp 8541–8553 DOI: 10.1021/jp011487g

1,10-Phenanthroline and Its Complexes with Magnesium Compounds. Disproportionation Equilibria Jaana Tammiku, Peeter Burk, and Ants Tuulmets pp 8554–8561 DOI: 10.1021/jp011476n

Pyramidalized Cycloalkenes (Cyclohexene, Cycloheptene, and cis-Cyclooctene):  An MM4 and ab Initio Study Vladimir S. MastryukovKuo-Hsiang Chen and Norman L. Allinger pp 8562–8566 DOI: 10.1021/jp011596v

Kinetic Isotope Effects and Variable Reaction Coordinates in Barrierless Recombination Reactions Craig A. TaatjesStephen J. Klippenstein pp 8567–8578 DOI: 10.1021/jp011632q

Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase Robert Flammang, Monique Barbieux-Flammang, Emmanuel Gualano, and Pascal GerbauxHung Thanh Le and Minh Tho NguyenFrantisek Turecek and Shetty Vivekananda pp 8579–8587 DOI: 10.1021/jp011702t

(V2O5)n Gas-Phase Clusters (n = 1−12) Compared to V2O5 Crystal:  DFT Calculations Sergei F. Vyboishchikov and Joachim Sauer pp 8588–8598 DOI: 10.1021/jp012294w Supporting Info

The Electronic Spectrum of H2COH Revisited Pablo J. Bruna and Friedrich Grein pp 8599–8603 DOI: 10.1021/jp012385t

Tellurium(V). A Pulse Radiolysis Study U. K. Kläning and K. Sehested: p 8604 DOI: 10.1021/jp012505x

Issue 38

Time-Resolved Raman Studies of Photoionization of Aromatic Compounds in Polar Solvents:  Picosecond Relaxation Dynamics of Aromatic Cation Radicals Takakazu Nakabayashi, Satoshi Kamo, Hirochika Sakuragi, and Nobuyuki Nishi pp 8605–8614 DOI: 10.1021/jp0110105

Photoinduced Microsecond-Charge-Separation in Retinyl-C60 Dyad Mariko Yamazaki, Yasuyuki Araki, Mamoru Fujitsuka, and Osamu Ito pp 8615–8622 DOI: 10.1021/jp0105490 Supporting Info

Picosecond IR−UV Pump−Probe Spectroscopy. IVR of OH Stretching Vibration of Phenol and Phenol Dimer Takayuki Ebata, Masakazu Kayano, Shin Sato, and Naohiko Mikami pp 8623–8628 DOI: 10.1021/jp011043k

Time-Dependent Quantum Dynamics Study of the C + CH Reaction on the 2A‘ Surface Bi-Yu Tang, Mao-Du Chen, Ke-Li Han, and John Z. H. Zhang pp 8629–8634 DOI: 10.1021/jp011757v

Multiphoton Excited Conductance Spectroscopy. 1. Application of the Born Model to Femtosecond Laser Excited Multiphoton Ionization of Nonpolar Liquids Jesse S. Greever, Joseph B M. Turner, and John F. Kauffman pp 8635–8641 DOI: 10.1021/jp010692t

Electronic and Vibrational Spectroscopy of Dihydrogen Bonded 2-Pyridone−Borane−Trimethylamine Complex in Supersonic Jets G. Naresh Patwari, Takayuki Ebata, and Naohiko Mikami pp 8642–8645 DOI: 10.1021/jp011436j

Dielectric Spectroscopy of the Room Temperature Molten Salt Ethylammonium Nitrate H. Weingärtner and A. KnocksW. Schrader and U. Kaatze* pp 8646–8650 DOI: 10.1021/jp0114586

Structures of Carbazole−(H2O)n (n = 1−3) Clusters Studied by IR Dip Spectroscopy and a Quantum Chemical Calculation Makoto Sakai, Kota Daigoku, Shun-ichi Ishiuchi, Morihisa Saeki, Kenro Hashimoto, and Masaaki Fujii pp 8651–8657 DOI: 10.1021/jp012218t Supporting Info

Measurement of Relative Product Yields from the Photolysis of Dichlorine Monoxide (Cl2O) Geoffrey D. Smith, Francisco M. G. Tablas, Luisa T. Molina, and Mario J. Molina pp 8658–8664 DOI: 10.1021/jp0100957

Wavelength Dependence of Photooxidation vs Photofragmentation of Chromocene Peter T. Muraoka, Daniel Byun, and Jeffrey I. Zink pp 8665–8671 DOI: 10.1021/jp0110152

Photolysis of Nitrous Oxide Isotopomers Studied by Time-Dependent Hermite Propagation Matthew S. Johnson, Gert Due Billing, Alytis Gruodis, and Maurice H. M. Janssen pp 8672–8680 DOI: 10.1021/jp011449x

Absolute Rate Constants and Yields of Transients from Hydroxyl Radical and H Atom Attack on Glycine and Methyl-Substituted Glycine Anions Igor Štefanić, Marija Bonifaić, Klaus-Dieter Asmus, and David A. Armstrong pp 8681–8690 DOI: 10.1021/jp011975o

MALDI-TOF-MS of Saturated Polyolefins by Coordination of Metal Cations: A Theoretical Study A. W. Ehlers, C. G. de Koster, Robert J. Meier, and K. Lammertsma pp 8691–8695 DOI: 10.1021/jp010627j

Role of the Hydrogen Bonds in Nitroanilines Aggregation:  Charge Density Study of 2-Methyl-5-nitroaniline Javier Ellena, Andrés E. Goeta, Judith A. K. Howard, and Graciela Punte pp 8696–8708 DOI: 10.1021/jp010688h Supporting Info

Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices Oksana Tishchenko, Nguyen-Nguyen Pham-Tran, Eugene S. Kryachko, and Minh Tho Nguyen pp 8709–8717 DOI: 10.1021/jp011017m

A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds Stacey D. Wetmore, Robyn Schofield, David M. Smith, and Leo Radom pp 8718–8726 DOI: 10.1021/jp011087t Supporting Info

Enhanced Nonlinear Optical Response in Zwitterionic Molecules:  A Computational Study on the Role of Orbital Interactions through σ Bonds1 Sanyasi Sitha, J. Laxmikanth Rao, K. Bhanuprakash, and B. M. Choudary pp 8727–8733 DOI: 10.1021/jp011134h

“Troublesome” Vibrations of Aromatic Molecules in Second-Order Möller−Plesset and Density Functional Theory Calculations:  Infrared Spectra of Phenol and Phenol-OD Revisited Danuta Michalska, Wiktor Zierkiewicz, Dariusz C. Bieńko, Walter Wojciechowski, and Thérèse Zeegers-Huyskens pp 8734–8739 DOI: 10.1021/jp0113376 Supporting Info

Energetics of Uracil Cation Radical and Anion Radical Ion−Molecule Reactions in the Gas Phase František Tureek and Jill K. Wolken pp 8740–8747 DOI: 10.1021/jp0116860

Capability of LEP-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems J. Espinosa-García pp 8748–8755 DOI: 10.1021/jp011594a

Self-Consistent Reaction Field Calculations of Aqueous Al3+, Fe3+, and Si4+:  Calculated Aqueous-Phase Deprotonation Energies Correlated with Experimental ln(Ka) and pKa J. D. Kubicki pp 8756–8762 DOI: 10.1021/jp011793u

Density Functional Theory and X-ray Investigations of P- and M-Hexamethylene Triperoxide Diamine and Its Dialdehyde Derivative Andrzej Wierzbicki, E. Alan Salter, Eugene A. Cioffi, and Edwin D. Stevens pp 8763–8768 DOI: 10.1021/jp0123841 Supporting Info

Ab Initio Study of the Structures and π* ← n Electronic Transition in Formic Acid−(Water)n (n = 3, 4, and 5) Hydrogen Bonded Complexes Gustavo F. Velardez and Juan C. FerreroJ. Alberto Beswick and Jean Pierre Daudey pp 8769–8774 DOI: 10.1021/jp0100295

Protonation of Bipyridines and Their Vinylene−Phenylene−Vinylene Derivatives:  Theoretical Analysis of the Positive Charge Effects Jing-Fang Pan, Zhi-Kuan Chen, Soo-Jin Chua, and Wei Huang pp 8775–8781 DOI: 10.1021/jp010356c

Diffuse-Bound and Valence-Bound Anions of Cytosine O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 8782–8786 DOI: 10.1021/jp0110760

Electronic Structure of Al3On and Al3On- (n = 1−3) Clusters Ana Martínez and Francisco J. TenorioJ. V. Ortiz pp 8787–8793 DOI: 10.1021/jp011763r

Density Functional Calculations on Alanine-Derived Radicals:  Influence of Molecular Environment on EPR Hyperfine Coupling Constants E. Pauwels, V. Van Speybroeck, P. Lahorte, and M. Waroquier pp 8794–8804 DOI: 10.1021/jp0110657

Systematic Study of the Quality of Various Quantum Similarity Descriptors. Use of the Autocorrelation Function and Principal Component Analysis Greet Boon, Wilfried Langenaeker, Frank De Proft, Hans De Winter, Jan P. Tollenaere, and Paul Geerlings pp 8805–8814 DOI: 10.1021/jp011441n

Scrutiny of the HSAB Principle in Some Representative Acid−Base Reactions Pratim K. Chattaraj, Badhin Gómez, E. Chamorro, J. Santos, and P. Fuentealba pp 8815–8820 DOI: 10.1021/jp011767w

Collective Electronic Oscillators for Second-Order Polarizabilities of Push−Pull Carotenoids Timothée Toury, Joseph Zyss, Vladimir Chernyak, and Shaul Mukamel: pp 8821–8822 DOI: 10.1021/jp012875l

Issue 39

Novel Resonance Raman Enhancement of Local Structure around Solvated Electrons in Water Misao Mizuno and Tahei Tahara pp 8823–8826 DOI: 10.1021/jp0119173

Laser Spectroscopy of Jet-Cooled Biomolecules and Their Water-Containing Clusters:  Water Bridges and Molecular Conformation Timothy S. Zwier pp 8827–8839 DOI: 10.1021/jp011659+

Molecular Mechanism of the Intermolecular Hydrogen Bond between 2-Piperidinoanthraquinone and Alcohol in the Excited State:  Direct Observation of the Out-of-Plane Mode Interaction with Alcohol by Transient Absorption Studies Akimitsu Morimoto, Tomoyuki Yatsuhashi, Tetsuya Shimada, Shigeichi Kumazaki, Keitarou Yoshihara, and Haruo Inoue pp 8840–8849 DOI: 10.1021/jp004560w

Characterization of Cross-Linked Rubber Materials via Proton Rotating-Frame Relaxation Measurements H. Chaumette, D. Grandclaude, P. Tekely, and D. CanetC. Cardinet and A. Verschave pp 8850–8856 DOI: 10.1021/jp010140a

Belousov−Zhabotinsky Oscillations in Bromate−Oxalic Acid−MnSO4−H2SO4−Acetone System in Nonionic Surfactant Medium. A Calorimetric Study S. Biswas, K. Mukherjee, D. C. Mukherjee, and S. P. Moulik pp 8857–8863 DOI: 10.1021/jp0107154

Optimizing Raman Ladder Climbing:  Theory and Application in Na2 Bo Y. Chang, Ignacio R. Solá, and Jesús Santamaría pp 8864–8870 DOI: 10.1021/jp011077s

Influence of Charge Transfer Interactions on the Sensitization of Singlet Oxygen:  Formation of O2(1Σg+), O2(1Δg), and O2(3Σg-) during Oxygen Quenching of Triplet Excited Biphenyl Derivatives Reinhard Schmidt and Farokh Shafii pp 8871–8877 DOI: 10.1021/jp011209h

Investigations of Ultrafast Exciton Dynamics in Allophycocyanin Trimer J. M. Zhang, Y. J. Shiu, M. Hayashi, K. K. Liang, C. H. Chang, V. Gulbinas, C. M. Yang, T.-S. Yang, H. Z. Wang, Yit-Tsong Chen, and S. H. Lin pp 8878–8891 DOI: 10.1021/jp011266a

Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump−Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters R. Mitrić, M. Hartmann, B. Stanca, V. Bonaić-Koutecký, and P. Fantucci pp 8892–8905 DOI: 10.1021/jp011759f

Characterization of Protonated Formamide-Containing Clusters by Infrared Spectroscopy and ab Initio Calculations. II. Hydration of Formamide in the Gas Phase C. Chaudhuri, J. C. Jiang, C.-C. Wu, X. Wang, and H.-C. Chang pp 8906–8915 DOI: 10.1021/jp004103f

Temperature Dependence of the Visible-Near-Infrared Absorption Spectrum of Liquid Water Vaughan S. Langford, Allan J. McKinley, and Terence I. Quickenden pp 8916–8921 DOI: 10.1021/jp010093m

Dispersed Fluorescence Spectra and ab Initio Calculations of o-Cyanophenol Petra Imhof and Karl Kleinermanns pp 8922–8925 DOI: 10.1021/jp010788n

Bisquaric Acid:  Unusual Solid State NMR, Electronic Structure, and a Predicted Order−Disorder Transition J. Palomar, A. N. Klymachyov, D. Panizian, and N. S. Dalal pp 8926–8930 DOI: 10.1021/jp011067r

Vibrational Circular Dichroism of 1,1‘-Binaphthyl Derivatives:  Experimental and Theoretical Study Vladimír Setnika, Marie Urbanová, Petr Bouř, Vladimír Král, and Karel Volka pp 8931–8938 DOI: 10.1021/jp011485w

IR Laser Evaporation of Phenol Solvated with Water Molecules from Liquid Beam of Aqueous Phenol Solution Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 8939–8943 DOI: 10.1021/jp0116151

Photoinduced Intermolecular Electron Transfer in Micelles:  Dielectric and Structural Properties of Micelle Headgroup Regions H. L. Tavernier, Florence Laine, and M. D. Fayer pp 8944–8957 DOI: 10.1021/jp0106597

Application of Aerosol Techniques to Study the Catalytic Formation of Methane on Gasborne Nickel Nanoparticles Alfred P. Weber, Martin Seipenbusch, and Gerhard Kasper pp 8958–8963 DOI: 10.1021/jp0115594

Oxidation Reactions of Lanthanide Cations with N2O and O2:  Periodicities in Reactivity Gregory K. Koyanagi and Diethard K. Bohme pp 8964–8968 DOI: 10.1021/jp011627m

Reaction Rate Prediction via Group Additivity, Part 2:  H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms R. Sumathi, H.-H. Carstensen, and William H. Green, Jr. pp 8969–8984 DOI: 10.1021/jp011827y Supporting Info

Direct Kinetic Studies of Reactions of 3-Pentoxy Radicals with NO and O2 Wei Deng, Andrew J. Davis, Lei Zhang, David R. Katz, and Theodore S. Dibble pp 8985–8990 DOI: 10.1021/jp011875i

DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 1. Ground State and Metastable States P. Boulet, M. Buchs, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, C. W. Schläpfer, and J. Weber pp 8991–8998 DOI: 10.1021/jp010988z

DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 2. Excited States P. Boulet, M. Buchs, H. Chermette, C. Daul, E. Furet, F. Gilardoni, F. Rogemond, C. W. Schläpfer, and J. Weber pp 8999–9003 DOI: 10.1021/jp010989r

Ab Initio Study of the CH3F···H2O Complex Jeremy E. Monat, Rafał R. Toczyłowski, and Sławomir M. Cybulski pp 9004–9013 DOI: 10.1021/jp011279o

Modeling Polymerization Reactions at Aluminum-Based Catalysts:  Is DFT a Reliable Computational Tool? Giovanni Talarico, Vincenzo Barone, Peter H. M. Budzelaar, and Carlo Adamo pp 9014–9023 DOI: 10.1021/jp011334t Supporting Info

Density Functional Theory Studies on the Reaction Mechanisms of Silver Ions with Ethylene in Facilitated Transport Membranes:  A Modeling Study Chang Kon Kim, Chan Kyung Kim, Bon-Su Lee, Jongok Won, Hoon Sik Kim, and Yong Soo Kang pp 9024–9028 DOI: 10.1021/jp011338y

A Theoretical Study of the Scavenging of O2- by NO in the Gas Phase and in Condensed Media S. J. Knak Jensen, P. Mátyus, M. A. McAllister, and I. G. Csizmadia pp 9029–9033 DOI: 10.1021/jp011402b

A Quantum Chemical and TST Study of the OH Hydrogen-Abstraction Reaction from Substituted Aldehydes:  FCHO and ClCHO Nelaine Mora-Diez, J. Raúl Alvarez-Idaboy, and Russell J. Boyd pp 9034–9039 DOI: 10.1021/jp011472i Supporting Info

A Concise Set of “Large”, Symmetric Molecules for Evaluation of Modern Computational Methods Robert A. Pascal, Jr. pp 9040–9048 DOI: 10.1021/jp011482j

Theoretical Study of the Electronic Spectrum of Indium Arsenide Antara Dutta, Dipankar Giri, and Kalyan Kumar Das pp 9049–9057 DOI: 10.1021/jp0115695

Ab Initio and Cryospectroscopic Investigation of the Van der Waals Complexes of Methylcyclopropane with Hydrogen Chloride and Boron Trifluoride Gert P. Everaert, Wouter A. Herrebout, and Benjamin J. van der Veken pp 9058–9067 DOI: 10.1021/jp011894s Supporting Info

A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods Laurent Joubert and Pascale Maldivi pp 9068–9076 DOI: 10.1021/jp012301g

Dielectric Dependence of Magnetic Field Effect: A Tool for Identification of Exciplex and Triplex Kakali Sen, Suchandra Bandyopadhyay, Dhananjay Bhattacharya, and Samita Basu pp 9077–9084 DOI: 10.1021/jp011063m

Issue 40

A Comparison of Simulated and Experimental Voltammograms Obtained for the [Fe(CN)6]3-/4- Couple in the Absence of Added Supporting Electrolyte at a Rotating Disk Electrode N. P. C. Stevens, M. B. Rooney, A. M. Bond, and S. W. Feldberg pp 9085–9093 DOI: 10.1021/jp0103878

A Model of Inhomogeneous Broadening and Pressure Induced Hole Shifts in the Optical Spectra of Organic Chromophores in Glasses Indrek Renge pp 9094–9103 DOI: 10.1021/jp010928t

The 5s−4d Rydberg States of C2H2 and C2D2 Studied by Resonant Multiphoton Ionization and Synchrotron Radiation: Structure and Stability A. Campos, S. Boyé, S. Douin, C. Fellows, J. H. Fillion, N. Shafizadeh, and D. Gauyacq pp 9104–9110 DOI: 10.1021/jp0115392

Two-Dimensional Penning Ionization Electron Spectroscopy of Dichlorobenzenes:  Orbital Reactivity and Anisotropic Interaction of Dichlorobenzenes with He*(23S) Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 9111–9122 DOI: 10.1021/jp011970r

Quantum-Chemical Modeling and Analysis of the Vibrational Structure in the Phosphorescence Spectrum of C60 Maria Grazia Giuffreda, Fabrizia Negri, and Giorgio Orlandi pp 9123–9129 DOI: 10.1021/jp0121769

Hydroxyl Radical Adducts to Pyridine. The Generation and Properties of the Elusive N-Hydroxypyridyl Radical Shetty Vivekananda, Jill K. Wolken, and František Tureek pp 9130–9141 DOI: 10.1021/jp010844k

Reactivity and Role of SO5•- Radical in Aqueous Medium Chain Oxidation of Sulfite to Sulfate and Atmospheric Sulfuric Acid Generation Tomi Nath Das pp 9142–9155 DOI: 10.1021/jp011255h

Application of the Unequal Distances of Closest Approach Theory to the Analysis of Double-Layer Effects on Zn(II) Reduction at a Mercury Electrode G. López-Pérez, R. Andreu, D. González-Arjona, M. Molero, and J. J. Calvente pp 9156–9165 DOI: 10.1021/jp0113984

Unimolecular Reactivity of Protonated α,ω-Alkanediamines in the Gas Phase Guy Bouchoux, Nadège Choret, Florence Berruyer-Penaud, and Robert Flammang pp 9166–9177 DOI: 10.1021/jp0115446

Mechanisms of Formation of Vinoxy Radicals in the Reaction of O(3P) with Terminal Alkenes Hongmei Su and Richard Bersohn pp 9178–9182 DOI: 10.1021/jp0119126

Large Amplitude pH Oscillations in the Hydrogen Peroxide−Dithionite Reaction in a Flow Reactor Klára M. Kovács and Gyula Rábai pp 9183–9187 DOI: 10.1021/jp012007o

Chemical Shifts and Spin−Spin Coupling Constants in Me α-d-Xylopyranoside:  A DFT Approach O. L. Malkina, M. Hricovíni, F. Bízik, and V. G. Malkin pp 9188–9195 DOI: 10.1021/jp004530t Supporting Info

Heats of Formation from DFT Calculations:  An Examination of Several Parameterizations J. Peter Guthrie pp 9196–9202 DOI: 10.1021/jp010355k Supporting Info

Theoretical Conformational Analysis of 1,3-Dimethoxypropane and 14-Crown-4: Importance of Stabilizing Intramolecular Interactions Patrick Bultinck Christian Van Alsenoy, and Andre Goeminne pp 9203–9210 DOI: 10.1021/jp010829f

The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+ M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends pp 9211–9218 DOI: 10.1021/jp011239k

Kinetic Equations in Hamiltonian Treatments Robert W. Finkel pp 9219–9221 DOI: 10.1021/jp011250k

Evidence of A Possible Cycloaddition Channel in the Ethene + NO3 Reaction Rocío Cartas-Rosado, María Esther Ruíz Santoyo, J. Raúl Alvarez-Idaboy, and Annik Vivier-Bunge pp 9222–9230 DOI: 10.1021/jp011631y

Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato)(hexamethylphosphoramide)molybdenum(VI):  Implications for Olefin Epoxidation by Peroxo Transition Metal Complexes P. Macchi, A. J. Schultz, F. K. Larsen, and B. B. Iversen pp 9231–9242 DOI: 10.1021/jp011328x Supporting Info

Transition State Structures and Intermediates Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and Its Coordination Sphere Mónica Oliva, Vicent S. Safont, and Juan AndrésO. Tapia pp 9243–9251 DOI: 10.1021/jp0113533

S0 and S1 States of Monochlorophenols:  Ab Initio CASSCF MO Study Shoji Hirokawa, Totaro Imasaka, and Tomoko Imasaka pp 9252–9257 DOI: 10.1021/jp011533c

Ab Initio Structures and Vibrational Spectra of Li[C(CF3SO2)3] and Li[CH(CF3SO2)2] Patrik Johansson pp 9258–9264 DOI: 10.1021/jp011797z

Can Fulvenes Form from Enediynes? A Systematic High-Level Computational Study on Parent and Benzannelated Enediyne and Enyne−Allene Cyclizations Matthias Prall, Alexander Wittkopp, and Peter R. Schreiner pp 9265–9274 DOI: 10.1021/jp0028002 Supporting Info

Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia Andrzej L. Sobolewski and Wolfgang Domcke pp 9275–9283 DOI: 10.1021/jp011260l

An Interpretation of the Vapor Phase Second Virial Coefficient Isotope Effect:  Correlation of Virial Coefficient and Vapor Pressure Isotope Effects W. Alexander Van HookLuis Paulo N. RebeloMax Wolfsberg pp 9284–9297 DOI: 10.1021/jp004302z

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 Roger A. Klein and Victor Pacheco pp 9298–9304 DOI: 10.1021/jp010470v

Ionic Liquids:  Novel Media for Characterization of Radical Ions Andrzej Marcinek, Jacek Zielonka, and Jerzy GbickiCharles M. Gordon and Ian R. Dunkin pp 9305–9309 DOI: 10.1021/jp0117718

The Effect of Solvent and Ions on the Structure and Rheological Properties of Guar Solutions M. R. Gittings, Luca Cipelletti, V. Trappe, D. A. Weitz, M. In, and J. Lal pp 9310–9315 DOI: 10.1021/jp0121825

Effect of Molecular Hydrogen on Hydrogen Peroxide in Water Radiolysis Barbara Pastina and Jay A. LaVerne pp 9316–9322 DOI: 10.1021/jp012245j

Issue 41

Direct Measurement of Fast Electron Spin−Lattice Relaxation:  Method and Application to Nitroxide Radical Solutions and Gd3+ Contrast Agents V. A. Atsarkin, V. V. Demidov, G. A. Vasneva, B. M. Odintsov, R. L. Belford, B. Radüchel, and R. B. Clarkson pp 9323–9327 DOI: 10.1021/jp0111158

Reorientation Dynamics of Rhodamine 640 in Normal Alcohols:  Measurement of the Length and Time Scale of Transient Local Heating in Solution J. L. Dela Cruz and G. J. Blanchard pp 9328–9335 DOI: 10.1021/jp011727s

Molecular Dynamics Simulations of Liquid Nitromethane Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson pp 9336–9346 DOI: 10.1021/jp0122530

Molecular Structure and Torsional Potential of trans-Azobenzene. A Gas Electron Diffraction Study Takemasa Tsuji, Hiroyuki Takashima, Hiroshi Takeuchi, Toru Egawa, and Shigehiro Konaka pp 9347–9353 DOI: 10.1021/jp004418v Supporting Info

Transferability and Physicochemical Interpretation of Canonical Force Fields in Redundant Internal Coordinates:  Pyridazine and 3,6-Dichloropyridazine J. Vázquez, Juan J. López González, and Fernando MárquezEmilio Martínez TorresJames E. Boggs pp 9354–9365 DOI: 10.1021/jp010456i Supporting Info

Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation Hiroshi Yokoyama, Hidekazu Watanabe, Takuichiro Omi, Shun-ichi Ishiuchi, and Masaaki Fujii pp 9366–9374 DOI: 10.1021/jp011245g

Resonance Raman Spectroscopy of Mass Selected Chromium Trimers in an Argon Matrix Li Fang, Ben Davis, Haiyan Lu, and John R. Lombardi pp 9375–9378 DOI: 10.1021/jp011248t

An ab Initio Molecular Orbital and Dynamics Study on Penning Ionization of Ar with He Metastables(He*(21S,23S)) into the Spin−Orbit Ar+(2P3/2,2P1/2) States Toshimasa IshidaHideki Katagiri pp 9379–9387 DOI: 10.1021/jp011395r

Theoretical Study of the Photodissociation and Hydrogenation of the Fluorene Cation Jan Szczepanski, Mark J. Dibben, Wright Pearson, John R. Eyler, and Martin Vala pp 9388–9395 DOI: 10.1021/jp011870l

ReaxFF:  A Reactive Force Field for Hydrocarbons Adri C. T. van Duin, Siddharth Dasgupta, Francois Lorant, and William A. Goddard III pp 9396–9409 DOI: 10.1021/jp004368u

Effect of Spin-Surface Crossing on the Kinetics of Sequential Ligation of Ru+ with Ammonia in the Gas Phase at Room Temperature S. I. Gorelsky, V. V. Lavrov, G. K. Koyanagi, A. C. Hopkinson, and D. K. Bohme pp 9410–9414 DOI: 10.1021/jp010205+

The Reaction Probability of OH on Organic Surfaces of Tropospheric Interest Allan K. Bertram, Andrey V. Ivanov, Martin Hunter, Luisa T. Molina, and Mario J. Molina pp 9415–9421 DOI: 10.1021/jp0114034

Observations on the Interpretation and Analysis of Sulfuric Acid Hydrate Infrared Spectra Karen L. Nash, K. Jessica Sully, and Andrew B. Horn pp 9422–9426 DOI: 10.1021/jp0114541

Kinetics of a Diels−Alder Reaction of Maleic Anhydride and Isoprene in Supercritical CO2 Evgeni M. Glebov, Larisa G. Krishtopa, Victor Stepanov, and Lev N. Krasnoperov pp 9427–9435 DOI: 10.1021/jp011548a

Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 293 and 730 K Takahiro Yamada, Masud Siraj, and Philip H. TaylorJingping Peng, Xiaohua Hu, and Paul Marshall pp 9436–9444 DOI: 10.1021/jp011545y Supporting Info

Modeling of the Tridentate Amorphous Silica Ligand Jean-Michel Garrot, Christine Lepetit, and Michel ChePatrick Chaquin pp 9445–9453 DOI: 10.1021/jp011329p

Molecular Scale Rectifier:  Theoretical Study Chiranjib Majumder, Hiroshi Mizuseki, and Yoshiyuki Kawazoe pp 9454–9459 DOI: 10.1021/jp011888w

Topological Analysis of Multiple Metal−Metal Bonds in Dimers of the M2(Formamidinate)4 Type with M = Nb, Mo, Tc, Ru, Rh, and Pd R. Llusar, A. Beltrán, J. Andrés, F. Fuster, and B. Silvi pp 9460–9466 DOI: 10.1021/jp011906+

Valence-State Atoms in Molecules. 6. Universal Ionic−Covalent Potential Energy Curves László von Szentpály and Devon O. Niel Gardner pp 9467–9477 DOI: 10.1021/jp012604a

Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices 3. Reactions of HOCH2NH2 Formed in H2CO/NH3/H2O Ices David E. Woon pp 9478–9481 DOI: 10.1021/jp011830h Supporting Info

Structural Investigations on Octaethylporphyrin Using Density Functional Theory and Polarization-Sensitive Resonance Coherent Anti-Stokes Raman Scattering Spectroscopy S. Schlücker, J. Koster, M. Nissum, J. Popp, and W. Kiefer pp 9482–9488 DOI: 10.1021/jp012350t

Ab Initio Study of the Structure and Polarizability of Sulfur Clusters, Sn (n = 2−12) S. Millefiori and A. Alparone pp 9489–9497 DOI: 10.1021/jp0121466

Nonisotropic Excitation Energy Transport in Organized Molecular Systems:  Monte Carlo Simulation-Based Analysis of Fluorescence and Fluorescence Anisotropy Decay Mikalai M. Yatskou, Harry Donker, Eugene G. Novikov, Rob B. M. Koehorst, Arie van Hoek, Vladimir V. Apanasovich, and Tjeerd J. Schaafsma pp 9498–9508 DOI: 10.1021/jp0044227

Chiral Molecules with Achiral Excited States:  A Computational Study of 1,3-Dimethylallene Eugen Deretey, Moshe Shapiro, and Paul Brumer pp 9509–9517 DOI: 10.1021/jp010557g

On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures Antonio Riganelli, Frederico V. Prudente, and António J. C. Varandas pp 9518–9521 DOI: 10.1021/jp011330o

Estimation of the Interaction-Induced Effects on the Far-Infrared and Infrared Correlation Functions of HCl Dissolved in CCl4:  A Molecular Dynamics Study George Chatzis and Jannis Samios pp 9522–9527 DOI: 10.1021/jp011602n

Mechanism of Dissolution of Neutral Silica Surfaces:  Including Effect of Self-Healing Alexander Pelmenschikov, Jerzy Leszczynski, and Lars G. M. Pettersson pp 9528–9532 DOI: 10.1021/jp011820g

Ab Initio Calculations on the (1)2Δ Excited State and Low-Lying Quartet States of Ga·N2:  Simulation of Its LIF Spectrum Edmond P. F. Lee, John M. Dyke, Daniel K. W. Mok, Robert P. Claridge, and Foo-Tim Chau pp 9533–9542 DOI: 10.1021/jp011925j

Structures, Intramolecular Rotation Barriers, and Thermochemical Properties:  Ethanol, α-Monoethanols, Dichloroethanols, and Corresponding Radicals Derived from H Atom Loss Hongyan Sun and Joseph W. Bozzelli pp 9543–9552 DOI: 10.1021/jp011949q Supporting Info

Patterns of Ring Currents in Conjugated Molecules:  A Few-Electron Model Based on Orbital Contributions E. Steiner and P. W. Fowler pp 9553–9562 DOI: 10.1021/jp011955m

A Superexchange-Mediated Sequential Hopping Theory for Charge Transfer in DNA Xin-Qi Li, Houyu Zhang, and YiJing Yan pp 9563–9567 DOI: 10.1021/jp011965n

Molecular Design for Octupolar Nonlinear Optical Systems:  An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines Weihua Zhu and Guo-shi Wu pp 9568–9574 DOI: 10.1021/jp0120559

Intrinsic Basicities of Phosphorus Imines and Ylides:  A Theoretical Study Ilmar A. Koppel, Reinhard Schwesinger, Thomas Breuer, Peeter Burk, Koit Herodes, Ivar Koppel, Ivo Leito, and Masaaki Mishima pp 9575–9586 DOI: 10.1021/jp012168s Supporting Info

Structure, Conformations, and Internal Hydrogen Bonding in Gaseous 4-Fluorobutan-1-ol. Gas-Phase Electron Diffraction and Ab Initio Study Marit Trtteberg, Alan D. Richardson, Kenneth Hedberg, Rolf W. Winter, and Gary L. Gard pp 9587–9594 DOI: 10.1021/jp012392h Supporting Info

Potential Energy Surface of SOCl3- Steven M. Bachrach, Joseph M. Hayes, Catherine E. Check, and Lee S. Sunderlin pp 9595–9597 DOI: 10.1021/jp012412f

Theoretical Study on Triplet Potential Energy Surface of the CH(2Π) + NO2 Reaction Yu-guo Tao, Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-Chung Sun pp 9598–9610 DOI: 10.1021/jp012481u

Radiolysis of TcO4- in Alkaline, Nitrate Solutions:  Reduction by NO32- Wayne W. Lukens, Jr., Jerome J. Bucher, Norman M. Edelstein, and David K. Shuh pp 9611–9615 DOI: 10.1021/jp004534y

Diffusivity and Conductivity of a Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dynamics Simulations Yuk Wai Tang, István Szalai, and Kwong-Yu Chan pp 9616–9623 DOI: 10.1021/jp010414u

Formation of Nitrile Ylide by Addition of Carbene with Acetonitrile in a Low-Temperature Argon Matrix Ikuo Naito, Kazuki Nakamura, Tsutomu Kumagai, Akira Oku, Kenzi Hori, Kenji Matsuda, and Hiizu Iwamura: p 9624 DOI: 10.1021/jp0128170

Issue 42

Organometallic Complexes for Nonlinear Optics. 24. Reversible Electrochemical Switching of Nonlinear Absorption Marie P. Cifuentes, Clem E. Powell, Mark G. Humphrey, Graham A. Heath, Marek Samoc, and Barry Luther-Davies pp 9625–9627 DOI: 10.1021/jp012138p Supporting Info

Specific Solvent Effects on the Structure and Reaction Dynamics of Benzophenone Ketyl Radical Akio Kawai, Makoto Hirakawa, Toyohiko Abe, Kinichi Obi, and Kazuhiko Shibuya pp 9628–9636 DOI: 10.1021/jp0121320

Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH I. Martín, C. Lavín, and Y. Pérez-DelgadoJ. Pitarch-Ruiz and J. Sánchez-Marín pp 9637–9642 DOI: 10.1021/jp0106045

Photodissociation Studies of M(Furan)+ (M = Cu, Ag, and Au) and Au(C3H4)+ Complexes Po-Hua Su, Fang-Wei Lin, and Chen-Sheng Yeh pp 9643–9648 DOI: 10.1021/jp011799j

Intracluster Electron Transfer and Reactions in Alkali Metal−Methacrylate Clusters Hironori Tsunoyama, Keijiro Ohshimo, Fuminori Misaizu, and Koichi Ohno pp 9649–9658 DOI: 10.1021/jp0118930

Pure Rotational Spectrum and Structure of Platinum Monocarbonyl, PtCO Corey J. Evans and Michael C. L. Gerry pp 9659–9663 DOI: 10.1021/jp012215g

A Theoretical Insight into the Photophysics of Acridine Òscar Rubio-Pons, Luis Serrano-Andrés, and Manuela Merchán pp 9664–9673 DOI: 10.1021/jp013124m

On-Contact Quenching of 1-Naphtholate by Geminate Protons Ehud Pines, Ben-Zion Magnes, and Tamar Barak pp 9674–9680 DOI: 10.1021/jp0045134

Gas-Phase Condensation Reactions of SixOyHz- Oxyanions with H2O G. S. Groenewold, J. R. Scott, A. K. Gianotto, B. D. M. Hodges, G. F. Kessinger, and M. T. BensonJ. B. Wright pp 9681–9688 DOI: 10.1021/jp010905e Supporting Info

The Wavelength Dependence of the Photodissociation of Propionaldehyde in the 280−330 nm Region Yunqing Chen and Lei Zhu pp 9689–9696 DOI: 10.1021/jp011445s

A Temperature-Dependent Kinetics Study of the Important Stratospheric Reaction O(3P) + NO2 → O2 + NO E. G. Estupiñán, J. M. Nicovich, and P. H. Wine pp 9697–9703 DOI: 10.1021/jp011940o

Hydration and Entropy Model for Ionic and Covalent Monatomic Ions François H. David and Valery Vokhmin pp 9704–9709 DOI: 10.1021/jp0104278

Magnetic Exchange Interactions in Oxo-Bridged Diiron(III) Systems:  Density Functional Calculations Coupling the Broken Symmetry Approach Zhida Chen, Zhitao Xu, Lei Zhang, Feng Yan, and Zhenyang Lin pp 9710–9716 DOI: 10.1021/jp010864m

Quantum Mechanical Study of the Competitive Hydration between Protonated Quinazoline and Li+, Na+, and Ca2+ Ions Phillip Sawunyama and George W. Bailey pp 9717–9724 DOI: 10.1021/jp0109527 Supporting Info

Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H2O)n (n = 1−7):  A Molecular Orbital Study Suyong Re pp 9725–9735 DOI: 10.1021/jp011003g

The Theoretical Prediction of Molecular Radical Species:  a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies Edward F. C. Byrd, C. David Sherrill, and Martin Head-Gordon pp 9736–9747 DOI: 10.1021/jp011132x

Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene Denis Jacquemin, Benoît Champagne, Eric A. Perpète, Josep M. Luis, and Bernard Kirtman pp 9748–9755 DOI: 10.1021/jp011318w

In Situ X-ray Diffraction Measurements of the Self-Preservation Effect of CH4 Hydrate Satoshi Takeya, Wataru Shimada, Yasushi Kamata, Takao Ebinuma, Tsutomu Uchida, Jiro Nagao, and Hideo Narita pp 9756–9759 DOI: 10.1021/jp011435r

A Systematic Density Functional Theory Study of VxOy+ and VxOY (X = 2−4, Y = 2−10) Systems Mònica Calatayud, Juan Andrés, and Armando Beltrán pp 9760–9775 DOI: 10.1021/jp011535x Supporting Info

Theoretical Study of the Structural and Fluxional Behavior of Copper(I)-Octahydrotriborate Complex C. Serrar, A. Es-sofi, A. Boutalib, A. Ouassas, and A. JaridI. Nebot-Gil and F. Tomás pp 9776–9780 DOI: 10.1021/jp0117314

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures A. V. Okotrub, L. G. Bulusheva, V. L. Kuznetsov, Yu. V. Butenko, A. L. Chuvilin, and M. I. Heggie pp 9781–9787 DOI: 10.1021/jp011808o

Electronic Spectra of 2,2‘-Bithiophene and 2,2‘:5‘,2‘ ‘-Terthiophene Radical Cations:  A Theoretical Analysis Mercedes Rubio, Enrique Ortí, Rosendo Pou-Amérigo, and Manuela Merchán pp 9788–9794 DOI: 10.1021/jp011824l

Can Absolute Free Energies of Association Be Estimated from Molecular Mechanical Simulations? The Biotin−Streptavidin System Revisited Surjit B. Dixit and Christophe Chipot pp 9795–9799 DOI: 10.1021/jp011878v

Theoretical Study of Photoionization Processes in Fe(C5H5)2 G. Fronzoni, P. Colavita, M. Stener, G. De Alti, and P. Decleva pp 9800–9812 DOI: 10.1021/jp012733r

Issue 43

A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C2(X1∑g+, a3Πu) + C2H4 → n-C4H3(X2A‘) + H(2S1/2) Nadia Balucani, Alexander M. Mebel, Yuan T. Lee, and Ralf I. Kaiser pp 9813–9818 DOI: 10.1021/jp012073q

Femtosecond UV Pump/Near-IR Probe Studies of the Solvent-Dependent Excited-State Decay Dynamics of Chlorine Dioxide Sophia C. Hayes, Catherine C. Cooksey, Paul M. Wallace, and Philip J. Reid pp 9819–9826 DOI: 10.1021/jp011831+

Translational Diffusion of Dilute Aqueous Solutions of Sugars as Probed by NMR and Hydrodynamic Theory Céline Monteiro and Catherine Hervé du Penhoat pp 9827–9833 DOI: 10.1021/jp0113836

Influence of Collision Energy on the Nascent OH(X2Π, v‘ ‘ = 0−4) Product Energetics for the Reaction of O(1D) with Ethane. A Laser-Induced Fluorescence and Quasiclassical Trajectory Study Miguel González, María P. Puyuelo, Jordi Hernando, R. Sayós, Pedro A. Enríquez, and Javier Guallar pp 9834–9844 DOI: 10.1021/jp011634a

Triplet State Dissociation of C120, the Dimer of C60 Sergei M. Bachilo, Angelo F. Benedetto, and R. Bruce Weisman pp 9845–9850 DOI: 10.1021/jp012482m

A Novel Technique for the Measurement of Polarization-Specific Ultrafast Raman Responses S. Constantine, J. A. Gardecki, Y. Zhou, and L. D. ZieglerXingdong Ji and Brian Space pp 9851–9858 DOI: 10.1021/jp004277x

Investigation of Conformationally Rich Molecules:  Rotational Spectra of Fifteen Conformational Isomers of 1-Octene G. T. Fraser, R. D. Suenram, and C. L. Lugez pp 9859–9864 DOI: 10.1021/jp010693l

Study of Molecular Complex Formation between [60]Fullerene and Two Series of Donors by the NMR Method Sumanta Bhattacharya, Sandip K. Nayak, Subrata Chattopadhyay, Manas Banerjee, and Asok K. Mukherjee pp 9865–9868 DOI: 10.1021/jp0109123

Study of the Rotational Barrier in the Hindered Bisphenoxyl A Radical Christine M. R. Clancy and Malcolm D. E. Forbes pp 9869–9872 DOI: 10.1021/jp0119781

Theoretical Study on the Nonadiabatic Transitions in the Photodissociation Processes of Cl2 Yukako Asano and Satoshi Yabushita pp 9873–9882 DOI: 10.1021/jp0120561

Periodic Trends in the Binding of Metal Ions to Pyrimidine Studied by Threshold Collision-Induced Dissociation and Density Functional Theory R. Amunugama and M. T. Rodgers pp 9883–9892 DOI: 10.1021/jp010663i Supporting Info

Reaction of Carbon Atoms, C (2p2,3P), with Hydrogen Sulfide, H2S (X1A1):  Overall Rate Constant and Product Channels Nicolas Galland, Françoise Caralp, Marie-Thérèse Rayez, Yacine Hannachi, Jean-Christophe Loison, Gérard Dorthe, and Astrid Bergeat pp 9893–9900 DOI: 10.1021/jp011713m

Theoretical Study on the Mechanism of the 1CHF + NO Reaction Jian-jun Liu, Yi-hong Ding, Ji-kang Feng, and Chia-chung Sun pp 9901–9911 DOI: 10.1021/jp011547i Supporting Info

Density Functional Computational Thermochemistry:  Isomerization of Sulfine and Its Enthalpy of Formation Oscar N. Ventura, Martina Kieninger, and Pablo A. DenisRaúl E. Cachau pp 9912–9916 DOI: 10.1021/jp004374q

The Reaction of N(4S) with CH2F:  A Comparative ab Initio and DFT Study Bibiana Menéndez, Víctor M. Rayón, José A. Sordo, Alvaro Cimas, Carmen Barrientos, and Antonio Largo pp 9917–9925 DOI: 10.1021/jp011760e

Molecular Magnetizabilities:  Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule Kenneth RuudPer-Olof ÅstrandPeter R. Taylor pp 9926–9930 DOI: 10.1021/jp0120007

An Improved Theoretical Sodium Cation Affinity Scale? Simon Petrie pp 9931–9938 DOI: 10.1021/jp012291j

Magnetic-Shielding Calculations on Al42- and Analogues. A New Family of Aromatic Molecules? Jonas Jusélius, Michal Straka, and Dage Sundholm pp 9939–9944 DOI: 10.1021/jp012346h

Dual-Level Direct Dynamics Study on the Diels−Alder Reaction of Ethylene and 1,3-Butadiene Chun-Huei Huang, Li-Chao Tsai, and Wei-Ping Hu pp 9945–9953 DOI: 10.1021/jp012740f Supporting Info

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K Pekka Mark and Lennart Nilsson pp 9954–9960 DOI: 10.1021/jp003020w

Anisotropic Repulsion Potentials for Cyanuric Chloride (C3N3Cl3) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides John B. O. Mitchell and Sarah L. PriceMaurice LeslieDavid ButtarRon J. Roberts pp 9961–9971 DOI: 10.1021/jp0125350

Associations of Alkyl Carbonates:  Intermolecular C−H···O Interactions Yixuan Wang and Perla B. Balbuena pp 9972–9982 DOI: 10.1021/jp0126614

Hydrogen-Bonded Pyridine−Water Complexes Studied by Density Functional Theory and Raman Spectroscopy S. Schlücker, Ranjan K. Singh, B. P. Asthana, J. Popp, and W. Kiefer pp 9983–9989 DOI: 10.1021/jp0122272

Comment on “Structural and Vibrational Assignment of p-Methoxyphenethylamine Conformers” Evan G. Robertson, John P. Simons, and Michel Mons pp 9990–9992 DOI: 10.1021/jp011429v

Reply to the Comment on “Structural and Vibrational Assignment of p-Methoxyphenethylamine Conformers” Jose A. Fernández, Iñigo Unamuno, and Fernando Castaño pp 9993–9994 DOI: 10.1021/jp012024d

Issue 44

Magnetic Isotope Effect:  Nuclear Spin Control of Chemical Reactions Anatoly L. Buchachenko pp 9995–10011 DOI: 10.1021/jp011261d

Electron Paramagnetic Resonance Study of the Dynamics of H and D Atoms Trapped in Substituted Silasesquioxane Cages Barbara Gross, Herbert Dilger, Robert Scheuermann, Michael Päch, and Emil Roduner pp 10012–10017 DOI: 10.1021/jp012220k

Photodissociation Dynamics of Cumene Hydroperoxide at 248 and 193 nm Seung Keun Shin, Soon Ok Park, Young Sik Choi, and Hong Lae KimChan Ryang Park pp 10018–10024 DOI: 10.1021/jp012312+

Intramolecular Charge Transfer of p-(Dimethylamino)benzethyne:  A Case of Nonfluorescent ICT State Nitin Chattopadhyay, Carlos Serpa, Mariette M. Pereira, J. Seixas de Melo, Luis G. Arnaut, and Sebastião J. Formosinho pp 10025–10030 DOI: 10.1021/jp012390x

Reactive Quenching of OH A 2Σ+ in Collisions with Molecular Deuterium via Nonadiabatic Passage through a Conical Intersection Michael W. Todd, David T. Anderson, and Marsha I. Lester pp 10031–10036 DOI: 10.1021/jp012674h

On the Origin of Electrochemical Oscillations in the Picric Acid/CTAB Two-Phase System Véronique Pimienta, Roberto Etchenique, and Thomas Buhse pp 10037–10044 DOI: 10.1021/jp013350w

Structure of 1-Naphthol/Alcohol Clusters Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculations Morihisa Saeki, Shun-ichi Ishiuchi, Makoto Sakai, and Masaaki Fujii pp 10045–10053 DOI: 10.1021/jp0112469

Electronic Spectroscopy and Photodissociation Dynamics of Hydrated Co2+ Clusters:  Co2+(H2O)n (n = 4−7) Kieron P. Faherty, Christopher J. Thompson, Fernando Aguirre, Jodi Michne, and Ricardo B. Metz pp 10054–10059 DOI: 10.1021/jp011486o

Structure Dependence of Electron Spin Polarization in Zn−Porphyrin−Quinone Ensembles Oriented in a Liquid Crystal Alexander Berg, Zohar Shuali, and Haim LevanonArno Wiehe and Harry Kurreck pp 10060–10064 DOI: 10.1021/jp0119227

On the Anharmonic XCN Bending Modes of the Quasilinear Molecules BrCNO and ClCNO Holger Lichau, Charles W. Gillies, Jennifer Z. Gillies, Stephen C. Ross, Brenda P. Winnewisser, and Manfred Winnewisser pp 10065–10079 DOI: 10.1021/jp012067u Supporting Info

On the Low-Lying CCN Bending Mode of the Nearly Linear Molecule NCCNO Holger Lichau, Stephen C. Ross, Michael Lock, Sieghard Albert, Brenda P. Winnewisser, Manfred Winnewisser, and Frank C. De Lucia pp 10080–10088 DOI: 10.1021/jp012068m Supporting Info

The Production of H2O2 in the Microwave Discharge Plasma of CH4/O2 Toshihiro Fujii, Shinichi Iijima, Keiichiro Iwase, and Sundaram Arulmozhiraja pp 10089–10092 DOI: 10.1021/jp012113q

Photoelectron Spectroscopy of Vx(Coronene)y and Tix(Coronene)y Anions M. A. Duncan and A. M. KnightY. Negishi, S. Nagao, K. Judai, A. Nakajima, and K. Kaya pp 10093–10097 DOI: 10.1021/jp0122676

Fast Ion Transport Phenomena in Oriented Semicrystalline LiI−P(EO)n-Based Polymer Electrolytes D. Golodnitsky, E. Livshits, A. Ulus, Z. Barkay, I. Lapides, E. Peled, S. H. Chung, and S. Greenbaum pp 10098–10106 DOI: 10.1021/jp012547l

Absorption Spectra of Some Liquids in the VUV Vladimir O. Saik and Sanford Lipsky pp 10107–10110 DOI: 10.1021/jp012950s

A Computational Study of Aluminum Hydroxide Solvation Atte J. Sillanpää, Juha T. Päivärinta, Matti J. Hotokka, Jarl B. Rosenholm, and Kari E. Laasonen pp 10111–10122 DOI: 10.1021/jp012171b

An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro-2H-pyran Fillmore Freeman, Marc L. Kasner, and Warren J. Hehre pp 10123–10132 DOI: 10.1021/jp012342c Supporting Info

Theoretical Study of Ring Exchange in the Borocenium Cation, [B(C5R5)2]+ (R = H, Me) Ohyun Kwon and Michael L. McKee pp 10133–10138 DOI: 10.1021/jp012345p

Is the Elusive Trioxydehydroethene Neutral (O2C−CO) Detectable in the Gas Phase? Salvatore Peppe, Suresh Dua, and John H. Bowie pp 10139–10145 DOI: 10.1021/jp012331j

Rearrangement of 1-Noradamantyl and 1-Adamantylcarbene to Bridgehead Alkenes:  Lifetimes of Two Bridgehead Carbenes in Solution Eunju Lee Tae, Celine Ventre, Zhendong Zhu, Igor Likhotvorik, Francis Ford, Eric Tippmann, and Matthew S. Platz pp 10146–10154 DOI: 10.1021/jp010907z Supporting Info

meta-Benzyne Reacts as an Electrophile Eric D. Nelson, Alexander Artau, Jason M. Price, Shane E. Tichy, Linhong Jing, and Hilkka I. Kenttämaa pp 10155–10168 DOI: 10.1021/jp011254p

Issue 45

New Insight into the Excited-State Proton-Transfer Reactions of 1-Naphthylamine in Solution Ali A. El-Rayyes, H. P. Perzanowski, Sami A. I. Barri, and Uwe K. A. Klein pp 10169–10175 DOI: 10.1021/jp011340p

A Unified Description of Superexchange and Sequential Donor−Acceptor Electron Transfer Mediated by a Molecular Bridge E. G. Petrov and V. May pp 10176–10186 DOI: 10.1021/jp011371k

Isomerization Dynamics of 1,1’-Diethyl-4,4’-Cyanine (1144C) Studied by Different Third-Order Nonlinear Spectroscopic Measurements Qing-Hua Xu and Graham R. Fleming pp 10187–10195 DOI: 10.1021/jp011924r

The Influence of Meso-Substitution on the Photophysical Behavior of Some Thiacarbocyanine Dyes in Dilute Solution Nadia Vranken, Sven Jordens, Gino De Belder, Marc Lor, Els Rousseau, Gerd Schweitzer, Suzanne Toppet, Mark Van der Auweraer, and Frans C. De Schryver pp 10196–10203 DOI: 10.1021/jp0123536

Surface Enrichment in Alcohol−Water Mixtures G. Raina, G. U. Kulkarni, and C. N. R. Rao pp 10204–10207 DOI: 10.1021/jp011190i

Solvent Effects on Ground and Excited Electronic State Structures of the Push-Pull Chromophore Julolidinyl-n-N,N‘-diethylthiobarbituric Acid Andrew M. Moran, Claire Delbecque, and Anne Myers Kelley pp 10208–10219 DOI: 10.1021/jp011662t

Interchromophoric Coupling in Oligo(p-phenylenevinylene)-Substituted Poly(propyleneimine) Dendrimers Stefan C. J. Meskers, Markus Bender, Jens Hübner, Yu. V. Romanovskii, Michael Oestreich, Albertus P. H. J. Schenning, E. W. Meijer, and Heinz Bässler pp 10220–10229 DOI: 10.1021/jp0117922

Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations Daniel Autrey, Jaebum Choo, and Jaan Laane pp 10230–10236 DOI: 10.1021/jp012170j

Reactions of Group V Transition Metal Oxide Cluster Ions with Ethane and Ethylene K. A. Zemski, D. R. Justes, and A. W. Castleman, Jr. pp 10237–10245 DOI: 10.1021/jp012319r

UV, MCD, and LD Spectra of a Conformationally Constrained ortho-Tetrasilane:  Support for the Avoided Crossing Model of Conformational Effects on Excited States Hayato Tsuji, Akio Toshimitsu, and Kohei TamaoJosef Michl pp 10246–10248 DOI: 10.1021/jp010792z

Ground- and Excited-State Tautomerism in Anionic 2-(6‘-Hydroxy-2‘-pyridyl)benzimidazole:  Role of Solvent and Temperature M. Carmen Ríos Rodríguez, Manuel Mosquera, and Flor Rodríguez-Prieto pp 10249–10260 DOI: 10.1021/jp010053i

Electric Field Effects on Fluorescence of Methylene-Linked Compounds of Phenanthrene and N,N-Dimethylaniline in a Poly(methyl methacrylate) Polymer Film Hiroshi Kawabata, Yoshinobu Nishimura, Iwao Yamazaki, Kaoru Iwai, and Nobuhiro Ohta pp 10261–10270 DOI: 10.1021/jp010213q

Picosecond Absorption and Resonance Raman Investigation of the Dynamics of the Photoreduction of 4,4‘-Bipyridine by Aliphatic Amines in Acetonitrile Solution Laurent Boilet, Gotard Burdzinski, Guy Buntinx, Christophe Lefumeux, and Olivier Poizat pp 10271–10277 DOI: 10.1021/jp010504z

Photophysics and Photochemistry of a Water-Soluble C60 Dendrimer:  Fluorescence Quenching by Halides and Photoinduced Oxidation of I- Isabelle Texier, Mário N. Berberan-Santos, Aleksandre Fedorov, Michael Brettreich, Hubert Schönberger, Andreas Hirsch, Sydney Leach, and René V. Bensasson pp 10278–10285 DOI: 10.1021/jp010215a

Internal Dynamics of Poly(Methylphenylsiloxane) Chains as Revealed by Picosecond Time Resolved Fluorescence Fernando B. Dias, Joao C. Lima, Inés F. Piérola, Arturo Horta, and Antonio L. Maçanita pp 10286–10295 DOI: 10.1021/jp010547f

Spectroscopic and Dynamic Properties of the Peridinin Lowest Singlet Excited States Donatas Zigmantas, Tomáš Polívka, Roger G. Hiller, Arkady Yartsev, and Villy Sundström pp 10296–10306 DOI: 10.1021/jp010022n

Photophysics of Arylene and Heteroaryleneethinylenes E. Birckner, U.-W. Grummt, A. H. Göller, T. Pautzsch, D. A. M. Egbe, M. Al-Higari, and E. Klemm pp 10307–10315 DOI: 10.1021/jp010546n

Charge Transfer Kinetics and Solvatochromism of 1-(9-Anthryl)-3-(4-dimethylaniline) Propane in 1,4-Dioxane:  Nonideal Quadrupolar Charge Distribution and the Origin of the Dioxane Anomaly Mazdak Khajehpour and John F. Kauffman pp 10316–10321 DOI: 10.1021/jp010654+

Hole Trapping, Detrapping, and Hopping in DNA M. Bixon and Joshua Jortner pp 10322–10328 DOI: 10.1021/jp0106552

2,5-Dimethylphenacyl Esters:  A Photoremovable Protecting Group for Carboxylic Acids Miroslav Zabadal, Anna Paola Pelliccioli, Petr Klán, and Jakob Wirz pp 10329–10333 DOI: 10.1021/jp010220e

Kinetic Study of Hydrogen Bonded Exciplex Formation of N9-methyl Harmane Carmen Carmona, Manuel Balón, Manuel Galán, Gonzalo Angulo, Pilar Guardado, and María A. Muñoz pp 10334–10338 DOI: 10.1021/jp0104942

Reaction of Gaseous Nitric Oxide with Nitric Acid on Silica Surfaces in the Presence of Water at Room Temperature N. A. Saliba, H. Yang, and B. J. Finlayson-Pitts pp 10339–10346 DOI: 10.1021/jp012330r

Dynamics Study of the O2(v) + HO2 Atmospheric Reaction Lei Zhang and António J. C. Varandas pp 10347–10355 DOI: 10.1021/jp0126309

Geometrical Simplification of Complex Kinetic Systems Rex T. Skodje and Michael J. Davis pp 10356–10365 DOI: 10.1021/jp0108465

A Theoretical Study of Thymine and Uracil Tetrads:  Structures, Properties, and Interactions with the Monovalent K+ Cation Jiande Gu and Jerzy Leszczynski pp 10366–10371 DOI: 10.1021/jp004550v

Theoretical Study on the Low-Energy and High-Energy Conformers of the Three Isomers of 1,4-Difluorobutadiene Hai-Rong Hu and Anmin TianNing-Bew WongWai-Kee Li pp 10372–10378 DOI: 10.1021/jp011325k

Van der Waals Interaction Energies of Helium, Neon, and Argon with Naphthalene E. ClementiG. Corongiu pp 10379–10383 DOI: 10.1021/jp011509z

A Theoretical Study of the S + C3H Reaction:  Potential Energy Surfaces J. R. Flores and F. J. Gómez pp 10384–10392 DOI: 10.1021/jp011532k

Separation of the Electric Polarization into Fast and Slow Components:  A Comparison of Two Partition Schemes M. A. Aguilar pp 10393–10396 DOI: 10.1021/jp011598f

Insertion of Lithium Ions into Carbon Nanotubes:  An ab Initio Study Tapas Kar, Jayasree Pattanayak, and Steve Scheiner pp 10397–10403 DOI: 10.1021/jp011698l

Application of Time-Resolved Linear Dichroism Spectroscopy:  Rapid Relaxation of Excited Charge Transfer Complexes Bradley R. Arnold, Alex Euler, Pavel V. Poliakov, and Alexander W. Schill pp 10404–10412 DOI: 10.1021/jp011929o Supporting Info

High-Field Chlorine NMR Spectroscopy of Solid Organic Hydrochloride Salts:  A Sensitive Probe of Hydrogen Bonding Environment David L. Bryce, Myrlene Gee, and Roderick E. Wasylishen pp 10413–10421 DOI: 10.1021/jp011962a

The Structure of meta-Benzyne Revisited - A Close Look into σ-Bond Formation Michael Winkler and Wolfram Sander pp 10422–10432 DOI: 10.1021/jp012100c Supporting Info

Conversion of CO to Formaldehyde Catalyzed by BeO:  A Theoretical Study Der-Yan Hwang and Alexander M. Mebel pp 10433–10438 DOI: 10.1021/jp0122171 Supporting Info

Quantum Mechanical and Molecular Dynamical Simulations on Thorium(IV) Hydrates in Aqueous Solution Tianxiao Yang, Satoru Tsushima, and Atsuyuki Suzuki pp 10439–10445 DOI: 10.1021/jp012387d

Monte Carlo Simulations of Diffusion in a Coulomb Potential. Applications to Chemically Induced Dynamic Nuclear Polarization (CIDNP) Martin Goez and Rainer Heun pp 10446–10453 DOI: 10.1021/jp012537k

An Experimental and Density Functional Theory Study of the Interactions of CH4 with H−ZSM-5 Rustam Z. Khaliullin and Alexis T. BellVladimir B. Kazansky pp 10454–10461 DOI: 10.1021/jp012377c

Intramolecular Hydrogen Bonds in ortho-Substituted Hydroxybenzenes and in 8-Susbtituted 1-Hydroxynaphthalenes:  Can a Methyl Group Be an Acceptor of Hydrogen Bonds? Isabel Rozas, Ibon Alkorta, and Jose Elguero pp 10462–10467 DOI: 10.1021/jp013125e

Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4-, H2P2O72-, and H3P3O102- in the Gas Phase Xue-Bin Wang, Erich R. Vorpagel, Xin Yang, and Lai-Sheng Wang pp 10468–10474 DOI: 10.1021/jp013244u

The Ground- and Excited-State (1nπ* and 1ππ*) Carboxylic Acid-Catalyzed Proton (Hydrogen Atom)-Transfer Energy Surfaces in 3-Formyl-7-azaindole Fa-Tsai HungWei-Ping Hu and Pi-Tai Chou pp 10475–10482 DOI: 10.1021/jp012663o

Comparison of CBS-QB3, CBS-APNO, and G3 Predictions of Gas Phase Deprotonation Data Emma K. Pokon, Matthew D. Liptak, Steven Feldgus, and George C. Shields pp 10483–10487 DOI: 10.1021/jp012920p Supporting Info

Radiationless Deactivation of an Intramolecular Charge Transfer Excited State through Hydrogen Bonding:  Effect of Molecular Structure and Hard−Soft Anionic Character in the Excited State Akimitsu Morimoito, Tomoyuki Yatsuhashi, Tetsuya Shimada, László Biczók, Donald A. Tryk, and Haruo Inoue pp 10488–10496 DOI: 10.1021/jp0117213

Issue 46

Kinetics of Ice Particle Conversion to the Hydrates of HCl Nevin Uras-Aytemiz, Charles Joyce, and J. P. Devlin pp 10497–10500 DOI: 10.1021/jp0127519

Efficient Catalysis of Rare-Earth Metal Ions in Photoinduced Electron-Transfer Oxidation of Benzyl Alcohols by a Flavin Analogue Shunichi Fukuzumi, Kiyomi Yasui, Tomoyoshi Suenobu, Kei Ohkubo, Mamoru Fujitsuka, and Osamu Ito pp 10501–10510 DOI: 10.1021/jp012709d Supporting Info

Symmetry and Local Mode Coupling in Absorption and Raman Spectroscopy of Intervalence Electronic Transitions David S. Talaga and Jeffrey I. Zink pp 10511–10519 DOI: 10.1021/jp003285a Supporting Info

Raman Spectrum of the Phenyl Radical Andrzej Łapiński, Jens Spanget-Larsen, Morten Langgård, Jacek Waluk, and J. George Radziszewski pp 10520–10524 DOI: 10.1021/jp0114900

Structure and Stability of Water Clusters (H2O)n, n = 8−20:  An Ab Initio Investigation Shruti Maheshwary, Nitin Patel, and Narayanasami SathyamurthyAnant D. Kulkarni and Shridhar R. Gadre pp 10525–10537 DOI: 10.1021/jp013141b

A Pulsed Laser Photolysis−Pulsed Laser Induced Fluorescence Study of the Kinetics of the Gas-Phase Reaction of OH with NO2 L. D'Ottone, P. Campuzano-Jost, D. Bauer, and A. J. Hynes pp 10538–10543 DOI: 10.1021/jp012250n

Absolute Rate Constant of the OH + ClO Reaction at Temperatures between 218 and 298 K Jin Jin Wang and Leon F. Keyser pp 10544–10552 DOI: 10.1021/jp012426l

Variational Transition State Calculations of the CH2F2 + OH Hydrogen Abstraction Reaction Angels González-Lafont, José M. Lluch, and Joaquín Espinosa-García pp 10553–10561 DOI: 10.1021/jp012648j

Time-Resolved Resonance Raman and Density Functional Studies on the Ground State and Short-Lived Intermediates of Tetrabromo-p-benzoquinone Mrinalini Puranik, Jayaraman Chandrasekhar, Jaap G. Snijders, and Siva Umapathy pp 10562–10569 DOI: 10.1021/jp0104987

Ab Initio Study of the Two Iso-electronic Molecules NpO4- and UO42- Hélène Bolvin, Ulf Wahlgren, Odd Gropen, and Colin Marsden pp 10570–10576 DOI: 10.1021/jp011240j

Electron Emission from N(BF3)43- Hindered by a Sphere of Negative Charges A. Dreuw and L. S. Cederbaum pp 10577–10582 DOI: 10.1021/jp011764j

Hartree−Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene:  Comparison with Second-Order MØeller−Plesset Geometries Carlos Gonzalez, Thomas C. Allison, and Edward C. Lim pp 10583–10587 DOI: 10.1021/jp012341k

Computational Studies of the Ground and Excited State Potentials of DMSO and H2SO:  Relevance to Photostereomutation Jerry W. Cubbage and William S. Jenks pp 10588–10595 DOI: 10.1021/jp012351l Supporting Info

Theoretical Study of the Hydrogen Bond Energy of Base Pairs Formed between Substituted 1-Methylcytosine Derivatives and 9-Methylguanine Shun-ichi Kawahara, Akio Kobori, Mitsuo Sekine, Kazunari Taira, and Tadafumi Uchimaru pp 10596–10601 DOI: 10.1021/jp0124645 Supporting Info

On the Electronic Structure of the UO2 Molecule Laura Gagliardi, Björn O. Roos, Per-Åke Malmqvist, and John M. Dyke pp 10602–10606 DOI: 10.1021/jp012888z

Influence of Hybridization and Substitution on the Properties of the CH···O Hydrogen Bond Steve Scheiner, Sławomir J. Grabowski, and Tapas Kar pp 10607–10612 DOI: 10.1021/jp0131267

Photoinduced Proton and Charge Transfers in a Dihydroxynaphthalene Derivative:  Chromotropic Acid Elisabeth Bardez, Valérie Alain, Émilie Destandau, Aleksandre Fedorov, and José M. G. Martinho pp 10613–10620 DOI: 10.1021/jp0112673

Time-Resolved Resonance Raman Study of the Reaction of Isodiiodomethane with Cyclohexene:  Implications for the Mechanism of Photocyclopropanation of Olefins Using Ultraviolet Photolysis of Diiodomethane Yun-Liang Li, King Hung Leung, and David Lee Phillips pp 10621–10625 DOI: 10.1021/jp0128527

Disilane Internal Rotation Vojislava Pophristic, Lionel Goodman, Cheryl T. Wu: p 10626 DOI: 10.1021/jp013592w

Issue 47

Mass and Thermal Accommodation Coefficients of H2O(g) on Liquid Water as a Function of Temperature Y. Q. Li and P. DavidovitsQ. Shi,J. T. Jayne,C. E. Kolb, and D. R. Worsnop pp 10627–10634 DOI: 10.1021/jp012758q

Slow Solvation Dynamics of Dimethylformamide in a Nanocavity. 4-Aminophthalimide in β-Cyclodextrin Sobhan Sen, Dipankar Sukul, Partha Dutta, and Kankan Bhattacharyya pp 10635–10639 DOI: 10.1021/jp0110307

Ultrafast Rearrangement of Norbornene Excited at 200 nm W. Fuss, K. K. Pushpa, W. E. Schmid, and S. A. Trushin pp 10640–10645 DOI: 10.1021/jp011843v

Gateway Modes for Collisional Energy Transfer between Benzene and Ar V. Bernshtein and I. Oref pp 10646–10650 DOI: 10.1021/jp012175g

Investigation of Collisional Quenching of CCl2 (Ã1B1) in Different Vibrational States Yide Gao, Yang Chen, Qin Ran, Xingxiao Ma, and Congxiang Chen pp 10651–10656 DOI: 10.1021/jp0124995

Theoretical Study of the Effect of the Intermolecular Spin−Orbit Interaction in the Collision-Induced Intersystem Crossing of S1 State Glyoxal by Ar Tohru Nakajima and Shigeki Kato pp 10657–10663 DOI: 10.1021/jp012970u

Conformers of Nonionized Proline. Matrix-Isolation Infrared and Post-Hartree−Fock ab Initio Study S. G. Stepanian, I. D. Reva, E. D. Radchenko, and L. Adamowicz pp 10664–10672 DOI: 10.1021/jp011708i

Infrared Spectroscopy of the OH Stretching Vibrations of Jet-Cooled Salicylic Acid and Its Dimer in S0 and S1 Toru Yahagi, Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 10673–10680 DOI: 10.1021/jp0126199

Sucrose Hydrates in Aqueous Solution by IR Spectroscopy Jean-Joseph Max and Camille Chapados pp 10681–10688 DOI: 10.1021/jp012809j

Do Nitrogen-Containing Oxocarbons Exist? Predictions of Their Stability and Aromaticity Iñaki Morao, Mark A. Vincent, and Ian H. Hillier pp 10689–10693 DOI: 10.1021/jp012889r Supporting Info

Best Dioctahedral Smectite for Nitrogen Heterocyclics Adsorption - A Reactivity Index Study Abhijit Chatterjee, Takeo Ebina, and Takashi Iwasaki pp 10694–10701 DOI: 10.1021/jp010626r

Quantum Chemical Calculations of the First- and Second-Order Hyperpolarizabilities of Molecules in Solutions W. Bartkowiak, R. Zaleśny, W. Niewodniczański, and J. Leszczynski pp 10702–10710 DOI: 10.1021/jp010682s

Structures and Stabilities of Three-Membered Rings Containing a Hypervalent Atom Hirotaka Ikeda and Satoshi Inagaki pp 10711–10718 DOI: 10.1021/jp0110915 Supporting Info

π−π Interactions of Magnesium Phthalocyanine as Evaluated by Energy Partition Analysis J. Mizuguchi pp 10719–10722 DOI: 10.1021/jp011169h

CO Interaction with Small Rhodium Clusters from Density Functional Theory:  Spectroscopic Properties and Bonding Analysis Tzonka Mineva, Nino Russo, and Hans-Joachim Freund pp 10723–10730 DOI: 10.1021/jp0116398

Electronic Structure of the 2.4-Diphosphacyclobutane-diyl-1.3 and Substituted Derivatives Wolfgang W. Schoeller, Carola Begemann, Edgar Niecke, and Dietrich Gudat pp 10731–10738 DOI: 10.1021/jp0117009

Ab Initio Calculations on Conventional and Unconventional Hydrogen Bonds - Study of the Hydrogen Bond Strength Sławomir Janusz Grabowski pp 10739–10746 DOI: 10.1021/jp011819h Supporting Info

Formation and Characterization of the (η2-H2)CrO2, (η2-H2)2CrO2 and HCrO(OH) Molecules Mingfei Zhou, Luning Zhang, Limin Shao, Wenning Wang, Kangnian Fan, and Qizong Qin pp 10747–10752 DOI: 10.1021/jp0116611

Issue 48

Dehydrogenation Reaction from a Dihydrogen Bonded Precursor Complex in the Gas Phase G. Naresh Patwari, Takayuki Ebata, and Naohiko Mikami pp 10753–10758 DOI: 10.1021/jp012748p

Beyond Classical Stoichiometry:  Experiment and Theory Alexander I. BoldyrevLai-Sheng Wang pp 10759–10775 DOI: 10.1021/jp0122629

Electron Spin Polarization Transfer and Radical-Triplet Pair Polarization in Nitroxide−C60 Derivative Systems Elena Sartori, Antonio Toffoletti, and Carlo CorvajaLuigi Garlaschelli pp 10776–10780 DOI: 10.1021/jp0123280

Reactivity and Anisotropic Interaction of 1,3,5-C6H3F3 and C6F6 with He*(23S) Atoms:  Comparison with Mono- and Di-fluorobenzenes Kohei Imura, Naoki Kishimoto, and Koichi Ohno pp 10781–10790 DOI: 10.1021/jp0124239

Scaling Laws for Strongly Anharmonic Vibrational Matrix Elements M. S. Child, M. P. Jacobson, and C. D. Cooper pp 10791–10799 DOI: 10.1021/jp012582s

Ab Initio Calculation and Multiphoton Ionization Studies of Pyrimidine−(Methanol)n Clusters Bailin Zhang, Yong Cai, Xiaolan Mu, Nanquan Lou, and Xiuyan Wang pp 10800–10806 DOI: 10.1021/jp012799m

Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes:  a Polarizable Continuum Model Study Chiara Cappelli, Stefano Corni, and Jacopo Tomasi pp 10807–10815 DOI: 10.1021/jp013049f

A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. 2. Alkane Eliminations of (CH3)2(C2H5)CO- and (i-Pr)(C2H5)2CO- Justin Kai-Chi Lau and Wai-Kee LiS.-W. Chiu pp 10816–10821 DOI: 10.1021/jp013295r

Naphthyl Radical:  Negative Ion Photoelectron Spectroscopy, Franck−Condon Simulation, and Thermochemistry Kent M. Ervin, Tanya M. Ramond, Gustavo E. Davico, Rebecca L. Schwartz, Sean M. Casey, and W. Carl Lineberger pp 10822–10831 DOI: 10.1021/jp011779h Supporting Info

UV-Induced Photoisomerization of Acetylacetone and Identification of Less-Stable Isomers by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Calculation Naoko Nagashima, Satoshi Kudoh, Masao Takayanagi, and Munetaka Nakata pp 10832–10838 DOI: 10.1021/jp012557m

Spectroscopy of Hydrothermal Solutions 18:  pH-Dependent Kinetics of Itaconic Acid Reactions in Real Time Jun Li and Thomas B. Brill pp 10839–10845 DOI: 10.1021/jp012501s

Low Quantum Yields of Electron-Transfer Reaction of Photoexcited Ru(bpydc)34-with Co(tpy)23+ and Methyl Viologen2+ (bpydc:2,2‘-Bipyridine-4,4‘-dicarboxylate and tpy:2,2‘:6‘,2”-Terpyridine) Akio Yoshimura, Md. Jamal Uddin, Nobuaki Amasaki, and Takeshi Ohno pp 10846–10853 DOI: 10.1021/jp010064b

Kinetics and Mechanisms for the Reactions of CF3OCH3 and CF3OC(O)H with OH Radicals Using an Environmental Reaction Chamber L. Chen, S. Kutsuna, K. Nohara, K. Takeuchi, and T. Ibusuki pp 10854–10859 DOI: 10.1021/jp010137r

Kinetic Modeling of the Effect of H2S and of NH3 on Toluene Hydrogenation in the Presence of a NiMo/Al2O3 Hydrotreating Catalyst. Discrimination between Homolytic and Heterolytic Models S. Blanchin, P. Galtier, S. Kasztelan, S. Kressmann, H. Penet, and G. Pérot pp 10860–10866 DOI: 10.1021/jp011352a

Cluster Ion Thermal Decomposition (I):  Experimental Kinetics Study and ab Initio Calculations for HSO4-(H2SO4)x(HNO3)y Joachim Curtius, Karl D. Froyd, and Edward R. Lovejoy pp 10867–10873 DOI: 10.1021/jp0124950 Supporting Info

Cluster Ion Thermal Decomposition (II):  Master Equation Modeling in the Low-Pressure Limit and Fall-Off Regions. Bond Energies for HSO4-(H2SO4)x(HNO3)y Edward R. Lovejoy and Joachim Curtius pp 10874–10883 DOI: 10.1021/jp012496s

Hydrogen Bonding in Concentrated Aqueous Solutions of 1,2-Dimethoxyethane:  Formation of Water Clusters Zhorro S. Nickolov, Nikolay Goutev, and Hiroatsu Matsuura pp 10884–10889 DOI: 10.1021/jp011384y

Stereochemistry of Radical Halogenation Reactions. An ab Initio Molecular Orbital Study Zhen-Hua Li, Kang-Nian Fan, and Ming Wah Wong pp 10890–10898 DOI: 10.1021/jp0117056 Supporting Info

Studies on 6,6‘-Disubstitution Effects of the dpq in [Ru(bpy)2(dpq)]2+ with DFT Method Kangcheng Zheng, Juping Wang, Wenlie Peng, Xuewen Liu, and Fengcun Yun pp 10899–10905 DOI: 10.1021/jp0126560

Can Proton-Shared or Ion-Pair N−H−N Hydrogen Bonds Be Produced in Uncharged Complexes? A Systematic ab Initio Study of the Structures and Selected NMR and IR Properties of Complexes with N−H−N Hydrogen Bonds Justin S. -S. Toh, Meredith J. T. Jordan, Barry C. Husowitz, and Janet E. Del Bene pp 10906–10914 DOI: 10.1021/jp0129176

Electronic, Structural, and Hyperfine Interaction Investigations on Rydberg Molecules:  NH4, OH3, and FH2 Feiwu Chen and Ernest R. Davidson pp 10915–10921 DOI: 10.1021/jp013053r

Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1. N-Methyl Acetamide Jan Kubelka and Timothy A. Keiderling pp 10922–10928 DOI: 10.1021/jp013203y

Hydration of Valine−Cation Complexes in the Gas Phase:  On the Number of Water Molecules Necessary to Form a Zwitterion Rebecca A. Jockusch, Andrew S. Lemoff, and Evan R. Williams pp 10929–10942 DOI: 10.1021/jp013327a Supporting Info

Comment on the Electronic Reorganization in 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene Minh Tho Nguyen, Asit K. Chandra, Tadafumi Uchimaru, and Shogo Sakai pp 10943–10945 DOI: 10.1021/jp010261a

Reply to Comment “Electronic Reorganization in 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene” Peter B. Karadakov and David L. Cooper p 10946 DOI: 10.1021/jp011935k

Reply to Comment “Electronic Reorganization in 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene” Richard D. Harcourt pp 10947–10948 DOI: 10.1021/jp010891c

Issue 49

Modeling of Diffusion-Reaction Processes Involving Geminate Radical Pairs John J. Kozak, C. Nicolis, G. Nicolis, and Nicolas J. Turro pp 10949–10951 DOI: 10.1021/jp012588h

Fluorescence and Resonance Raman Spectra of the Aqueous Solvated Electron Michael J. Tauber and Richard A. Mathies pp 10952–10960 DOI: 10.1021/jp012184p

Theory of Cooling of Room Temperature Benzene upon Photo-Excitation to the S1 State Yong He and Eli Pollak pp 10961–10966 DOI: 10.1021/jp004010y

Influence of Solvent Polarity and Hydrogen Bonding on the EPR Parameters of a Nitroxide Spin Label Studied by 9-GHz and 95-GHz EPR Spectroscopy and DFT Calculations Rikard Owenius, Maria Engström, and Mikael LindgrenMartina Huber pp 10967–10977 DOI: 10.1021/jp0116914

Photoinduced Electron Transfer between C60 and Bis-Diphenylamino (Diphenylpolyenes), Measurement of Intrinsic Quantum Efficiency Yanong Han and Lee H. Spangler pp 10978–10985 DOI: 10.1021/jp012815f

Reactive Behavior of the [LiH2]+ System I. Evaluation of the Lower-lying Electronic Potentials for the Collinear Geometries E. Bodo, F. A. Gianturco, R. Martinazzo, and M. Raimondi pp 10986–10993 DOI: 10.1021/jp0123435

Reactive Behavior of the [LiH2]+ System II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations E. Bodo, F. A. Gianturco, and R. Martinazzo pp 10994–11000 DOI: 10.1021/jp012344x

A Stark Spectroscopic Study of N(3)-Methyl, N(10)-Isobutyl-7,8-Dimethylisoalloxazine in Nonpolar Low-Temperature Glasses:  Experiment and Comparison with Calculations Robert J. Stanley and M. Salim Siddiqui pp 11001–11008 DOI: 10.1021/jp011971j

The 4s ← 3p Electronic Transition in Aluminum Atom−Molecule Complexes:  Bound and Repulsive Excited States Xiaofeng Tan and Paul J. Dagdigian pp 11009–11017 DOI: 10.1021/jp0123987

Infrared Spectra of Silane in Solid Argon and Hydrogen L. Li, J. T. Graham, and W. Weltner, Jr. pp 11018–11025 DOI: 10.1021/jp013003m

Photophysics of a Bridged 7-Diethylamino-4-methyl-coumarin C102:  Studying the Hydrogen Bonding Effect by Time Resolved Stimulated Emission F. Morlet-Savary, C. Ley, P. Jacques, and J. P. Fouassier pp 11026–11033 DOI: 10.1021/jp010753n

General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections Carlos A. Gonzalez, Thomas C. Allison, and Florent Louis pp 11034–11040 DOI: 10.1021/jp0115345 Supporting Info

The Dissociation Energy of OH(X2Π3/2) and the Enthalpy of Formation of OH(X2Π3/2), ClOH, and BrOH from Thermochemical Cycles Jeffrey A. Joens pp 11041–11044 DOI: 10.1021/jp011833u

Cavity Ring-Down Spectroscopic Study of the Reactions of Br Atoms and BrO Radicals with Dimethyl sulfide Yukio Nakano, Masashi Goto, Satoshi Hashimoto, and Masahiro KawasakiTimothy J. Wallington pp 11045–11050 DOI: 10.1021/jp012326f

Oxidation of Triplet C60 by Hydrogen-Bonded Chloranil:  Efficient Formation, Spectrum and Charge-Shift Reactions of C60+• Cation Radical László Biczók and Henry Linschitz pp 11051–11056 DOI: 10.1021/jp012778s

Collision-Induced Dissociation and Theoretical Studies of Na+−Acetonitrile Complexes A. B. Valina, R. Amunugama, H. Huang, and M. T. Rodgers pp 11057–11068 DOI: 10.1021/jp0128123 Supporting Info

Model Potential Calculations for Various Electronic Excited States of Li- and Na- S. Magnier, M. Aubert-Frécon, and C. Le Sech pp 11069–11072 DOI: 10.1021/jp0111315

Bonding of Rare-Gas Atoms to Si in Reactions of Rare Gases with SiF3+ A. Cunje, V. I. Baranov, Y. Ling, A. C. Hopkinson, and D. K. Bohme pp 11073–11079 DOI: 10.1021/jp011908u

Charge-Separation Process of the C2H4 + Cl2 Reaction in Water:  ab Initio Molecular Orbital Study Using a Cluster Model Yuzuru Kurosaki pp 11080–11087 DOI: 10.1021/jp012420w Supporting Info

Theoretical Reconstruction of the Electron Density of Large Molecules from Fragments Determined as Proper Open Quantum Systems:  The Properties of the Oripavine PEO, Enkephalins, and Morphine Chérif F. Matta pp 11088–11101 DOI: 10.1021/jp012397e Supporting Info

Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules:  Use of the EFP Model Bennasser Safi, Robert Balawender, and Paul Geerlings pp 11102–11109 DOI: 10.1021/jp012652v

Thermosolvatochromism of Betaine-30 in CH3CN Xihua Zhao, Jim A. Burt, Fritz J. Knorr, and Jeanne L. McHale pp 11110–11117 DOI: 10.1021/jp012699g

Excited-State Structure and Delocalization in Ruthenium(II)−Bipyridine Complexes That Contain Phenyleneethynylene Substituents Yingsheng Wang, Shengxia Liu, Mauricio R. Pinto, Dana M. Dattelbaum, Jon R. Schoonover, and Kirk S. Schanze pp 11118–11127 DOI: 10.1021/jp013008j Supporting Info

Isomerization and Dissociation of Ionized Dimethyl Sulfoxide:  A Theoretical Insight Guy Bouchoux, Hung Thanh Le, and Minh Tho Nguyen pp 11128–11133 DOI: 10.1021/jp013201d

Flat Potential Energy Surface of the Saturated Binuclear Homoleptic Chromium Carbonyl Cr2(CO)11 with One, Two, and Three Bridging Carbonyls:  Comparison with the Well-Known [HCr2(CO)10]- Anion and the Related [(μ-H)2Cr2(CO)9]2- and [(μ-H)2Cr2(CO)8]2- Dianions Nancy A. Richardson, Yaoming Xie, R. Bruce King, and Henry F. Schaefer III pp 11134–11143 DOI: 10.1021/jp013347c

Hydrogen Atom Adducts to the Amide Bond. Generation and Energetics of the Amino(hydroxy)methyl Radical in the Gas Phase Erik A. Syrstad and František Tureek pp 11144–11155 DOI: 10.1021/jp012931i

Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions” Georg Jansen and Andreas Hesselmann pp 11156–11157 DOI: 10.1021/jp0112774

Reply to Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions” Hayes L. Williams and Cary F. Chabalowski p 11158 DOI: 10.1021/jp012002r

Issue 50

Ultrafast Diffraction of Transient Molecular Structures in Radiationless Transitions Vladimir A. Lobastov, Ramesh Srinivasan, Boyd M. Goodson, Chong-Yu Ruan, Jonathan S. Feenstra, and Ahmed H. Zewail pp 11159–11164 DOI: 10.1021/jp013705b

Differential Cross Section for Rotationally Inelastic Scattering of Vibrationally Excited NO(v=5) from Ar Amitavikram A. Dixit, Patrick J. Pisano, and Paul L. Houston pp 11165–11170 DOI: 10.1021/jp012318z

Quantum Dressed Classical Mechanics:  Application to the HO + CO → H + CO2 Reaction Karen L. Feilberg, Gert D. Billing, and Matthew S. Johnson pp 11171–11176 DOI: 10.1021/jp013206a

Spectroscopic Investigation of Four Electronic States of NiF in the 17500−25000 cm-1 Region Jin Jin, Qin Ran, Xueliang Yang, Yang Chen, and Congxiang Chen pp 11177–11182 DOI: 10.1021/jp011972b Supporting Info

Component Analysis of the Visible Absorption Spectra of I2 and Br2 in Inert Solvents:  A Critique of Band Decomposition by Least-Squares Fitting Richard Ian Gray, Keith M. Luckett, and Joel Tellinghuisen pp 11183–11191 DOI: 10.1021/jp012618g Supporting Info

The Vibrational Spectrum of Fullerene C60 Vincenzo Schettino, Marco Pagliai, Lucia Ciabini, and Gianni Cardini pp 11192–11196 DOI: 10.1021/jp012874t Supporting Info

A Combined Infrared Photodissociation and Theoretical Study of the Interaction of Ethanol with Small Gold Clusters Geoffrey M. Koretsky and Mark B. KnickelbeinRoger Rousseau and Dominik Marx pp 11197–11203 DOI: 10.1021/jp0129636

Rate Constants for the Reactions of CH3O with Cyclohexane, Cyclohexene, and 1,4-Cyclohexadiene: Variable Temperature Experiments and Theoretical Comparison of Addition and H-Abstraction Channels Nathalie Gomez, Eric Hénon, Frédéric Bohr, and Pascal Devolder pp 11204–11211 DOI: 10.1021/jp010204h

Steady State Instability and Oscillation in Simplified Models of Tropospheric Chemistry Mark R. Tinsley and Richard J. Field pp 11212–11219 DOI: 10.1021/jp010571t

The Kinetics of the Reaction of H Atoms with C4F6 Xiaohua Hu, A. Goumri, and Paul Marshall pp 11220–11225 DOI: 10.1021/jp011546q Supporting Info

Kinetics of the ClO Self-Reaction and 210 nm Absorption Cross Section of the ClO Dimer William J. Bloss, Scott L. Nickolaisen, Ross J. Salawitch, Randall R. Friedl, and Stanley P. Sander pp 11226–11239 DOI: 10.1021/jp012429y Supporting Info

The Effects of Low Molecular Weight Dicarboxylic Acids on Cloud Formation Anthony J. Prenni, Paul J. DeMott, Sonia M. Kreidenweis, and D. Eli ShermanLynn M. Russell and Yi Ming pp 11240–11248 DOI: 10.1021/jp012427d

A Computational Study of the OH(OD) + CO Reactions:  Effects of Pressure, Temperature, and Quantum-Mechanical Tunneling on Product Formation R. S. Zhu, E. G. W. Diau, M. C. Lin, and A. M. Mebel pp 11249–11259 DOI: 10.1021/jp0104536

Theoretical Study of Mixed Hydrogen-Bonded Complexes:  H2O···HCN···H2O and H2O···HCN···HCN···H2O Roberto Rivelino and Sylvio Canuto pp 11260–11265 DOI: 10.1021/jp011966f

Molecular Mechanics and ab Initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers Patrick Bultinck, Annelies Huyghebaert, Christian Van Alsenoy, and Andre Goeminne pp 11266–11275 DOI: 10.1021/jp0122934

Structures and Stabilities of Titanium Silsesquioxanes Takako KudoMark S. Gordon pp 11276–11284 DOI: 10.1021/jp0124140

Kinetic Studies of Reductive Deposition of Copper(II) Ions Photoassisted by Titanium Dioxide Suzuko Yamazaki and Shiho IwaiJun YanoHitoshi Taniguchi pp 11285–11290 DOI: 10.1021/jp012664g

Electronic Structure of AlO2, AlO2-, Al3O5, and Al3O5- Clusters Ana Martínez and Francisco J. TenorioJ. V. Ortiz pp 11291–11294 DOI: 10.1021/jp0127364

Electronic States of Al3P2, Al2P3, and Their Ions K. Balasubramanian and Ping Yi Feng pp 11295–11303 DOI: 10.1021/jp012764m

The Oxidation of Thiols by Cobalt N4−Complexes:  a Correlation between Theory and Experiments Sophie Griveau, Fethi Bedioui, and Carlo Adamo pp 11304–11311 DOI: 10.1021/jp012801+

Hydrogen Interactions with a Pd4 Cluster:  Triplet and Singlet States and Transition Probability Ernst D. German, Irena Efremenko, and Moshe Sheintuch pp 11312–11326 DOI: 10.1021/jp012796+

Assessment of Density Functional Theory for Model SN2 Reactions:  CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2) Jason M. Gonzales, R. Sidney Cox III, Shawn T. Brown, Wesley D. Allen, and Henry F. Schaefer III pp 11327–11346 DOI: 10.1021/jp012892a Supporting Info

Ab Initio Study on the Equilibrium Structure and CCN Bending Energy Levels of Cyanofulminate (NCCNO) Jacek Koput pp 11347–11350 DOI: 10.1021/jp013055b

Solvation of Copper Ions by Acetonitrile. Structures and Sequential Binding Energies of Cu+(CH3CN)x, x = 1−5, from Collision-Induced Dissociation and Theoretical Studies G. Vitale, A. B. Valina, H. Huang, R. Amunugama, and M. T. Rodgers pp 11351–11364 DOI: 10.1021/jp0132432 Supporting Info

Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H2O2 with Phosphorus and Sulfur Bases James R. Goebel and Bruce S. AultJanet E. Del Bene pp 11365–11370 DOI: 10.1021/jp013262b

Multiconfigurational Perturbation Theory:  An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators Coen de Graaf, Carmen Sousa, Ibério de P. R. Moreira, and Francesc Illas pp 11371–11378 DOI: 10.1021/jp013554c

CCSD(T) Determination of the Vibrational Structure in the Ã2Σ+ ← 2Π Spectrum of CCO- Didier Bégué, Philippe Carbonnière, and Claude Pouchan pp 11379–11382 DOI: 10.1021/jp0136011

Structures of 1,6-Dioxa-6aλ4-thiapentalene and of 1,6,6aλ4-Trithiapentalene:  Cs or C2v Symmetry? Charles L. Perrin, Yeong-Joon Kim, and Joshua Kuperman pp 11383–11387 DOI: 10.1021/jp013660e

The Co + CO Reaction:  Infrared Matrix Isolation Study and Density Functional Calculations Benoît Tremblay, Mohammad Esmaïl Alikhani, and Laurent Manceron pp 11388–11394 DOI: 10.1021/jp012422g

Issue 51

Femtosecond Time-Resolved Spectroscopy of Photoisomerization of Methyl Orange in Cyclodextrins Masako Takei, Hiroharu Yui, Yasushi Hirose, and Tsuguo Sawada pp 11395–11399 DOI: 10.1021/jp011104e

Femtochemistry of the Hydrated Electron at Decimolar Concentration S. Pommeret, F. Gobert, M. Mostafavi, I. Lampre, and J.-C. Mialocq pp 11400–11406 DOI: 10.1021/jp0123381

Solvent-Controlled Acceleration of Electron Transfer in Binary Mixtures Audrius Pugžlys, Harald P. den Hartog, Andrius Baltuška, Maxim S. Pshenichnikov, Siva Umapathy, and Douwe A. Wiersma pp 11407–11413 DOI: 10.1021/jp0123738

Photodissociation of H2O and D2O in , , and States (134−119 nm). Comparison between Experiment and ab Initio Calculations J. H. Fillion, R. van Harrevelt, J. Ruiz, M. Castillejo, A. H. Zanganeh, J. L. Lemaire, M. C. van Hemert, and F. Rostas pp 11414–11424 DOI: 10.1021/jp013032x

Spectroscopic Properties of a Self-Assembled Zinc Porphyrin Tetramer I. Steady State Optical Spectroscopy Mikalai M. Yatskou, Rob B. M. Koehorst, Harry Donker, and Tjeerd J. Schaafsma pp 11425–11431 DOI: 10.1021/jp010410p

Spectroscopic Properties of a Self-Assembled Zinc Porphyrin Tetramer II. Time-Resolved Fluorescence Spectroscopy Mikalai M. Yatskou, Rob B. M. Koehorst, Arie van Hoek, Harry Donker, and Tjeerd J. SchaafsmaBas Gobets, Ivo van Stokkum, and Rienk van Grondelle pp 11432–11440 DOI: 10.1021/jp010411h

On the Structure of Np(VI) and Np(VII) Species in Alkaline Solution Studied by EXAFS and Quantum Chemical Methods Hélène Bolvin, U. Wahlgren, Henry Moll, Tobias Reich, Gerhard Geipel, Thomas Fanghänel, and Ingmar Grenthe pp 11441–11445 DOI: 10.1021/jp0114283 Supporting Info

Rovibrational Energy Transfer in Methane Excited to 2ν3 in CH4−N2 Mixtures from Double-Resonance Measurements F. Menard-Bourcin, C. Boursier, L. Doyennette, and J. Menard pp 11446–11454 DOI: 10.1021/jp011712u

Mass-Analyzed Threshold Ionization Spectroscopy of the Selected Rotamers of Hydroquinone and p-Dimethoxybenzene Cations J. L. Lin, L. C. L. Huang, and W. B. Tzeng pp 11455–11461 DOI: 10.1021/jp0123334

Bonding in Transition Metal−Ether Complexes:  The Spectroscopy and Reactivity of the Zr Atom−Dimethyl Ether System David B. Pedersen, Marek Z. Zgierski, Sarah Anderson, David M. Rayner, and Benoit SimardShengang Li and Dong-Sheng Yang pp 11462–11469 DOI: 10.1021/jp0130158

Modeling Polarization through Induced Atomic Charges György G. Ferenczy and Christopher A. Reynolds pp 11470–11479 DOI: 10.1021/jp0117967

A Comparative Classical-Quantum Study of the Photodissociation of Water in the Band Rob van Harrevelt and Marc C. van HemertGeorge C. Schatz pp 11480–11487 DOI: 10.1021/jp011871d

Two-Photon Singlet Oxygen Sensitizers:  Quantifying, Modeling, and Optimizing the Two-Photon Absorption Cross Section Tina D. Poulsen, Peter K. Frederiksen, Mikkel Jørgensen, Kurt V. Mikkelsen, and Peter R. Ogilby pp 11488–11495 DOI: 10.1021/jp011974w

Product Distribution in the Photolysis of s-cis Butadiene:  A Dynamics Simulation Marco Garavelli, Fernando Bernardi, Massimo Olivucci, Michael J. Bearpark, Stephane Klein, and Michael A. Robb, pp 11496–11504 DOI: 10.1021/jp012058l

Alternative Approaches for the Calculation of Induction Energies:  Characterization, Effectiveness, and Pitfalls Christophe Chipot, François Dehez, János Ángyán, Claude Millot, M. Orozco, and F. Javier Luque pp 11505–11514 DOI: 10.1021/jp012393+

An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6-Tricyclo[3.2.1.02,4]octyl Cation Nick Henry Werstiuk and Yi-Gui Wang pp 11515–11523 DOI: 10.1021/jp012642u Supporting Info

A Computational Study of the Structures of the p-Methoxyphenethylamine(H2O)2-4 Complexes Iñigo Unamuno, Jose A. Fernández, Asier Longarte, and Fernando Castaño pp 11524–11530 DOI: 10.1021/jp013052z

Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function P. Fuentealba and A. Savin pp 11531–11533 DOI: 10.1021/jp012004b Supporting Info

Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations Chang-Guo Zhan and David A. Dixon pp 11534–11540 DOI: 10.1021/jp012536s

Description of C(sp2)−C(sp2) Rotation in Butadiene by Density Functionals J. C. Sancho-García, A. J. Pérez-Jiménez, and F. Moscardó pp 11541–11548 DOI: 10.1021/jp0120615

Product Branching Ratios of the C(3P) + C2H3(2A‘) and CH(2Π) + C2H2(1Σg+) Reactions and Photodissociation of H2CCCH(2B1) at 193 and 242 nm:  an ab Initio/RRKM Study Thanh Lam Nguyen, Alexander M. Mebel, Sheng H. Lin, and Ralf I. Kaiser pp 11549–11559 DOI: 10.1021/jp012129g

Cyclic Adenine-, Cytosine-, Thymine-, and Mixed Guanine−Cytosine-Base Tetrads in Nucleic Acids Viewed from a Quantum-Chemical and Force Field Perspective Michael Meyer, Christoph Schneider, Maria Brandl, and Jürgen Sühnel pp 11560–11573 DOI: 10.1021/jp012546t Supporting Info

Computer Simulation of Amide Bond Formation in Aqueous Solution S. Chalmet, W. Harb, and M. F. Ruiz-López pp 11574–11581 DOI: 10.1021/jp0135656 Supporting Info

Ionized Phenol and Its Isomers in the Gas Phase Hung Thanh Le, Robert Flammang, Pascal Gerbaux, Guy Bouchoux, and Minh Tho Nguyen pp 11582–11592 DOI: 10.1021/jp012679e Supporting Info

2000, Volume 104A Solubility of HBr in H2SO4/H2O and HNO3/H2SO4/H2O Solutions Jörg Kleffmann, Karl H. Becker, Rolf Bröske, Dieter Rothe, and Peter Wiesen: p 11593 DOI: 10.1021/jp013528e