Volume 104
Main Index

Issue 01

Ten Years of Single-Molecule Spectroscopy Ph. Tamarat, A. Maali, B. Lounis, and M. Orrit pp 1–16 DOI: 10.1021/jp992505l

Dynamics of Cyclic Methylphenyltrisiloxane in the Picosecond to Nanosecond Time Range Fernando B. Dias, João C. Lima, Antonio L. Maçanita, Arturo Horta, and Inés F. Piérola pp 17–24 DOI: 10.1021/jp993041u

Photodetachment of Gaseous Multiply Charged Anions, Copper Phthalocyanine Tetrasulfonate Tetraanion:  Tuning Molecular Electronic Energy Levels by Charging and Negative Electron Binding Xue-Bin Wang, Kim Ferris, and Lai-Sheng Wang pp 25–33 DOI: 10.1021/jp9930090

Calculated Vibrational Spectra for CHnOHm Species Paul Blowers and Richard I. Masel pp 34–44 DOI: 10.1021/jp992343t

On the Photoabsorption Spectroscopy of Water Badry D. Bursulaya, Jonggu Jeon, Chia-Ning Yang, and Hyung J. Kim pp 45–52 DOI: 10.1021/jp992582g

Kinetics of Deuterium Exchange on Resorcinol in D2O at High Pressure and High Temperature Shi Bai, Bruce J. Palmer, and Clement R. Yonker pp 53–58 DOI: 10.1021/jp991192r

Decomposition Mechanism for Electron Beam Irradiation of Vaporized Trichloroethylene−Air Mixtures Teruyuki Hakoda and Shoji HashimotoYuichi Fujiyama and Akira Mizuno pp 59–66 DOI: 10.1021/jp991970f

Thermal Electron Capture in the Mixtures of Halocarbons and Environmental Gases Andrzej Rosa and Iwona Szamrej pp 67–71 DOI: 10.1021/jp992475m

Uptake of Hydrogen Halides by Water Droplets Francis Schweitzer, Philippe Mirabel, and Christian George pp 72–76 DOI: 10.1021/jp992621o

Formation of Neutral C7H2 Isomers from Four Isomeric C7H2 Radical Anion Precursors in the Gas Phase Suresh Dua, Stephen J. Blanksby, and John H. Bowie pp 77–85 DOI: 10.1021/jp992619x Supporting Info

Global Optimization:  Quantum Thermal Annealing with Path Integral Monte Carlo Yong-Han Lee and B. J. Berne pp 86–95 DOI: 10.1021/jp991868i

Ab Initio Study of the Ne(1S)−CN(2Σ+) van der Waals Complex Imrich Vrábel, Vladimír Lukeš, Viliam Laurinc, and Stanislav Biskupi pp 96–101 DOI: 10.1021/jp992485n

Vibrational Assignment of All 46 Fundamentals of C60 and C606-:  Scaled Quantum Mechanical Results Performed in Redundant Internal Coordinates and Compared to Experiments Cheol Ho Choi and Miklos KerteszLaszlo Mihaly pp 102–112 DOI: 10.1021/jp991420h Supporting Info

A Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant Jana Khandogin and Tom Ziegler pp 113–120 DOI: 10.1021/jp992571n

Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst:  Static and Dynamic Quantum Mechanics/Molecular Mechanics Study Tom K. Woo, Peter E. Blöchl, and Tom Ziegler pp 121–129 DOI: 10.1021/jp992607b

Electronic and Vibrational Structures of Corannulene Anions Tohru Sato, Atsushi Yamamoto, and Tokio Yamabe pp 130–137 DOI: 10.1021/jp992912x

Complexation of Li+ and Cu+ with HX (X = F, Cl, OH, SH, NH2, and PH2) Molecules by B3LYP and CCSD(T) Methods Ahmed M. El-Nahas and Kimihiko Hirao pp 138–144 DOI: 10.1021/jp9929115

How Many Waters Are Necessary To Dissolve a Rock Salt Molecule? Pavel Jungwirth pp 145–148 DOI: 10.1021/jp993010z

Carbon-13 Shift Tensors in Polycyclic Aromatic Compounds. 8.1 A Low-Temperature NMR Study of Coronene and Corannulene Anita M. Orendt, Julio C. Facelli, Shi Bai, Amarjit Rai, Michele Gossett, Lawrence T. Scott, Juliana Boerio-Goates, Ronald J. Pugmire, and David M. Grant pp 149–155 DOI: 10.1021/jp993057k

Tempo-C61:  An Unusual Example of Fulleroid to Methanofullerene Conversion Paola Ceroni, Fosca Conti, Carlo Corvaja, Michele Maggini, Francesco Paolucci, Sergio Roffia, Gianfranco Scorrano, and Antonio Toffoletti pp 156–163 DOI: 10.1021/jp9929014

Comment on “New Assignment of the Electronically Excited States of Anthracene-9,10-endoperoxide and Its Derivatives:  A Critical Experimental and Theoretical Study” Hans-Dieter Brauer and Reinhard Schmidt pp 164–165 DOI: 10.1021/jp992840+

Reply to the Comment on “New Assignment of the Electronically Excited States of Anthracene-9,10-endoperoxide and Its Derivatives:  A Critical Experimental and Theoretical Study” Murthy S. Gudipati and Andreas Klein pp 166–167 DOI: 10.1021/jp9933267

Comment on “On the Magnetic Susceptibility of Fluorine” Kenneth Ruud and Peter R. TaylorMichal Jaszunski pp 168–169 DOI: 10.1021/jp992219+

Reply to Comment on “On the Magnetic Susceptibility of Fluorine1” H. Cheng, D. E. Fowler, P. B. Henderson, J. P. Hobbs, and M. R. Pascolini p 170 DOI: 10.1021/jp992556i

Issue 02

Enhancement of N2O4 on Porous Glass at Room Temperature:  A Key Intermediate in the Heterogeneous Hydrolysis of NO2? W. S. Barney and B. J. Finlayson-Pitts pp 171–175 DOI: 10.1021/jp993169b

A Novel Network Structure of Organometallic Clusters in the Gas Phase Atsushi Nakajima and Koji Kaya pp 176–191 DOI: 10.1021/jp9927303

Photosensitized Generation of Singlet Oxygen from Vinyl Linked Benzo-Crown-Ether−Bipyridyl Ruthenium(II) Complexes Ayman A. Abdel-Shafi, Paul D. Beer, Roger J. Mortimer, and Francis Wilkinson pp 192–202 DOI: 10.1021/jp991876z

Decomposition of Gaseous Phthalic Anhydride from a Vibrationally Hot Molecule Formed by ArF Laser Irradiation Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 203–208 DOI: 10.1021/jp992469q

Optical Properties of Eu-Doped and Eu−Gd Co-Doped CsMgCl3:  Temperature Dependence of Rate Constants for 5D2 and 5D1 Cross Relaxation in Symmetric Eu(III)−Eu(III) Pairs Ling Shi Xiao, Matthew Lang, and P. Stanley May pp 209–216 DOI: 10.1021/jp993003a

Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? Michael D. Hack, Ahren W. Jasper, Yuri L. Volobuev, David W. Schwenke, and Donald G. Truhlar pp 217–232 DOI: 10.1021/jp993353x

Projected Unrestricted Hartree−Fock Calculations and the Magnetism of Large Nickel Clusters Guillermina Lucia EstiúMarshall G. Cory and Michael C. Zerner pp 233–242 DOI: 10.1021/jp991863l

Mechanisms of Ion Ejection from Liquid Beam under Irradiation of Laser by Simultaneous Detection of Ions Produced inside a Liquid Beam and Ejected into a Vacuum Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 243–248 DOI: 10.1021/jp992364n

Numerical Pattern Recognition Analysis of CO Atmospheric Simulation Experiments Matthew P. Jacobson, Stephen L. Coy, and Robert W. FieldSteven J. Lipson, Ronald B. Lockwood, David L. Vititoe, and William A. M. BlumbergPeter S. Armstrong pp 249–257 DOI: 10.1021/jp9924732

Structural Studies of Higher Energy Conformers by Millimeter-Wave Spectroscopy:  Oxalic Acid Peter D. Godfrey, Mathew J. Mirabella, and Ronald D. Brown pp 258–264 DOI: 10.1021/jp992499t Supporting Info

Hydrogen Bonding in 2-Propanol. The Effect of Fluorination Holger Schaal, Thomas Häber, and Martin A. Suhm pp 265–274 DOI: 10.1021/jp9928558

Far-Infrared and Raman Spectra and Vibrational Potential Energy Surface for the Ring-Puckering and Ring-Flapping of Coumaran Eugene Bondoc, Timothy Klots, and Jaan Laane pp 275–279 DOI: 10.1021/jp9931556

Damped Pseudospectral Functional Forms of the Falloff Behavior of Unimolecular Reactions Prasana K. Venkatesh pp 280–287 DOI: 10.1021/jp991458u

A Laser Flash Photolysis Study on the Reaction Mechanisms of Benzil with Various Amines Tetsuo Okutsu, Masaki Ooyama, and Hiroshi HiratsukaJun TsuchiyaKinichi Obi pp 288–292 DOI: 10.1021/jp991562b

Product Branching Ratio of the HCCO + NO Reaction Kwang Taeg Rim and John F. Hershberger pp 293–296 DOI: 10.1021/jp9922209

Internal Signal Stochastic Resonance in a Modified Flow Oregonator Model Driven by Colored Noise Shi Zhong and Houwen Xin pp 297–300 DOI: 10.1021/jp9923466

The Sonochemical Degradation of Azobenzene and Related Azo Dyes:  Rate Enhancements via Fenton's Reactions Jiju M. Joseph, Hugo Destaillats, Hui-Ming Hung, and Michael R. Hoffmann pp 301–307 DOI: 10.1021/jp992354m

Temperature Dependence of the HO2 + ClO Reaction. 1. Reaction Kinetics by Pulsed Photolysis-Ultraviolet Absorption and ab Initio Studies of the Potential Surface Scott L. Nickolaisen, Coleen M. Roehl, Lisa K. Blakeley, Randall R. Friedl, Joseph S. Francisco, Ruifeng Liu, and Stanley P. Sander pp 308–319 DOI: 10.1021/jp992753h

Ab Initio Mechanism and Multichannel RRKM−TST Rate Constant for the Reaction of Cl(2P) with CH2CO (Ketene) Hua Hou, Baoshan Wang, and Yueshu Gu pp 320–328 DOI: 10.1021/jp992829+ Supporting Info

A Unique Method for Laboratory Quantification of Gaseous Nitrous Acid (HONO) Using the Reaction HONO + HCl → ClNO + H2O Lisa M. Wingen, William S. Barney, Matthew J. Lakin, Theo Brauers, and Barbara J. Finlayson-Pitts pp 329–335 DOI: 10.1021/jp992890e

An Oregonator-Class Model for Photoinduced Behavior in the Ru(bpy)32+-Catalyzed Belousov−Zhabotinsky Reaction Takashi Amemiya, Takao Ohmori, and Tomohiko Yamaguchi pp 336–344 DOI: 10.1021/jp9929317

Atmospheric Oxidation Mechanism of Methyl Acetate L. K. Christensen, J. C. Ball, and T. J. Wallington pp 345–351 DOI: 10.1021/jp993127n

Fragmentation of Radical Anions of Polyfluorinated Benzoates Valery V. Konovalov, Sergey S. Laev, Irina V. Beregovaya, Lyudmila N. Shchegoleva, Vitalij D. Shteingarts, Yuri D. Tsvetkov, and Itzhak Bilkis pp 352–361 DOI: 10.1021/jp993361d

Structural Defects in Polythiophenes:  Monte Carlo Simulations with Quantum Mechanical Growth Probabilities Mine YurtseverErsin Yurtsever pp 362–369 DOI: 10.1021/jp991572c

Vibrational Analysis of the Ground States of Trifluoroacetyl Fluoride and Trifluoroacetyl Chloride Gary D. Bent and Essaid ZerradGary W. TrucksKenneth B. WibergLen Taing pp 370–379 DOI: 10.1021/jp991693c Supporting Info

Theoretical Study of Formic Acid Anhydride Formation from Carbonyl Oxide in the Atmosphere P. Aplincourt and M. F. Ruiz-López pp 380–388 DOI: 10.1021/jp9928208

The Electronic Adiabatic-Diabatic Transformation Matrix:  A Theoretical and Numerical Study of a Three-State System Alexander AlijahMichael Baer pp 389–396 DOI: 10.1021/jp992742o

The Curiously Stable Cluster and its Neutral and Anionic Counterparts:  The Advantages of Planarity Joseph E. Fowler and Jesus M. Ugalde pp 397–403 DOI: 10.1021/jp991957v

A Density Functional Study of the H2O−HOCO Complex Simone Aloisio and Joseph S. Francisco pp 404–407 DOI: 10.1021/jp9928356

Ab Initio Investigation of the LiHe X 2Σ+, A 2Π, and B 2Σ+ States:  A Basis Set Study Ioannis S. K. Kerkines and Aristides Mavridis pp 408–412 DOI: 10.1021/jp992824c

Model Hamiltonian Approach to the Infrared Intensities of Charged Conjugated π-Electron Systems Hajime Torii pp 413–421 DOI: 10.1021/jp992910c

Electronic States of Al3As2, Al3As2-, Al3As2+, Al2As3, Al2As3-, and Al2As3+ Ping Yi Feng, Dingguo Dai, and K. Balasubramanian pp 422–432 DOI: 10.1021/jp993074+

Influence of C−H···O Interactions on the Conformation of Methyl Groups Quantified from Neutron Diffraction Data Thomas Steiner pp 433–435 DOI: 10.1021/jp993179c

Computationally Efficient Methodology to Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes W. Sean McGivern, Agnes Derecskei-Kovacs, and Simon W. NorthJoseph S. Francisco pp 436–442 DOI: 10.1021/jp993275d

Issue 03

On the Long-Range Charge Transfer in DNA Yuri A. Berlin, Alexander L. Burin, and Mark A. Ratner pp 443–445 DOI: 10.1021/jp9933323

How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points Yao-Yuan Chuang, Elena L. Coitiño, and Donald G. Truhlar pp 446–450 DOI: 10.1021/jp993661v

Dielectric Friction and Rotational Diffusion of Hydrogen Bonding Solutes Kathy Wiemers and John F. Kauffman pp 451–457 DOI: 10.1021/jp9911503 Supporting Info

Kinetic Energy Release Distribution in the Dissociation of Toluene Molecular Ion. The Tropylium vs Benzylium Story Continues Jeong Hee Moon, Joong Chul Choe, and Myung Soo Kim pp 458–463 DOI: 10.1021/jp991409h

α,ω-Diphenylpolyenes Cabable of Exhibiting Twisted Intramolecular Charge Transfer Fluorescence: A Fluorescence and Fluorescence Probe Study of Nitro- and Nitrocyano-Substituted 1,4-Diphenylbutadienes Anil K. Singh, Manjula Darshi, and Sriram Kanvah pp 464–471 DOI: 10.1021/jp992275a Supporting Info

Microscopic Dynamics of Deterministic Chemical Chaos Hongli Wang and Qian-Shu Li pp 472–475 DOI: 10.1021/jp9923623

Excited-State Intramolecular Proton Transfer in 2-(2‘-Acetamidophenyl)benzimidazole Swadeshmukul Santra, G. Krishnamoorthy, and Sneh K. Dogra pp 476–482 DOI: 10.1021/jp992678a

Vibrational Line Shifts in Supercritical Fluids S. A. Egorov and J. L. Skinner pp 483–489 DOI: 10.1021/jp992961+

Redox Chemistry of Gaseous Reactants Inside Photoexcited FeAlPO4 Molecular Sieve N. Ulagappan and H. Frei pp 490–496 DOI: 10.1021/jp992991c

Direct Ab Initio Dynamics Study on a Gas Phase Microsolvated SN2 Reaction of F-(H2O) with CH3Cl Hiroto Tachikawa pp 497–503 DOI: 10.1021/jp993066t

Photoelectron Spectroscopy and Theoretical Calculations of SO4- and HSO4-:  Confirmation of High Electron Affinities of SO4 and HSO4 Xue-Bin Wang, John B. Nicholas, and Lai-Sheng Wang pp 504–508 DOI: 10.1021/jp992726r

Conformational Study of 3-Methyltetrahydropyran by (2+1) Resonance-Enhanced Multiphoton Ionization Spectroscopy Dongchan Kim and Tomas Baer pp 509–513 DOI: 10.1021/jp993230c

Far-Infrared Spectrum, ab Initio, and DFT Calculations and Two-Dimensional Torsional Potential Function of Dimethylallene (3-Methyl-1,2-butadiene) Stephen BellPeter Groner, Gamil A. Guirgis, and James R. Durig pp 514–520 DOI: 10.1021/jp993376b

Influence of the Collision Energy on the O(1D) + RH → OH(X2Π) + R (RH = CH4, C2H6, C3H8) Reaction Dynamics:  A Laser-Induced Fluorescence and Quasiclassical Trajectory Study Miguel González, María P. Puyuelo, Jordi Hernando, R. Sayós, Pedro A. Enríquez, Javier Guallar, and Irene Baños pp 521–529 DOI: 10.1021/jp990691p

Ring Expansion in Methylene Pyrrole Radicals. Quantum Chemical Calculations Faina Dubnikova and Assa Lifshitz pp 530–538 DOI: 10.1021/jp992113e

Quenching Rate Constants of NCl(a1Δ) at Room Temperature Kevin B. Hewett, G. C. Manke, II, D. W. Setser, and G. Brewood pp 539–551 DOI: 10.1021/jp9921203

Acid−Base Chemistry on Crystalline Ice:  HCl + NH3 Christopher J. Pursell, Mona Zaidi, Alexis Thompson, Candice Fraser-Gaston, and Eric Vela pp 552–556 DOI: 10.1021/jp992252w

Detection of Transient Intermediates in the Photochemical Reaction of Hydrogen Peroxide with Dimethyl sulfoxide by Time-Resolved EPR Techniques Jonathan R. Woodward, Tien-Sung Lin, Yoshio Sakaguchi, and Hisaharu Hayashi pp 557–561 DOI: 10.1021/jp9928210

Weighted Quasi-Newton and Variable-Order, Variable-Step Adams Algorithm for Determining Site-Specific Reaction Rate Constants Fei He and Alan G. Marshall pp 562–567 DOI: 10.1021/jp9928715

Charged Species in the Radiolysis of Supercritical CO2 Nada M. Dimitrijevic, Kenji Takahashi, David M. Bartels, Charles D. Jonah, and Alexander D. Trifunac pp 568–576 DOI: 10.1021/jp992859c

Low-Pressure Study of the Reactions of Br Atoms with Alkenes. 3. Reactions with 2-Methyl-2-butene, 2,3-Dimethyl-2-butene, and 1-Hexene Yuri Bedjanian, Gilles Poulet, and Georges Le Bras pp 577–583 DOI: 10.1021/jp992974n

Ice Formation in (NH4)2SO4−H2O Particles Allan K. Bertram, Thomas Koop, Luisa T. Molina, and Mario J. Molina pp 584–588 DOI: 10.1021/jp9931197

Vibronic Coupling and Jahn−Teller Effects in Negatively Charged Corannulene Tokio Yamabe, Kazuyuki Yahara, Takashi Kato, and Kazunari Yoshizawa pp 589–595 DOI: 10.1021/jp992496g

The Ferric Wheel Revisited Juan Bruno and R. J. Silbey pp 596–599 DOI: 10.1021/jp992152q

Structure and Spectra of HOCl(H2O)n Clusters, n = 1−4:  A Theoretical Calculation Marta Ortiz-Repiso and Rafael EscribanoP. C. Gómez pp 600–609 DOI: 10.1021/jp9922817

The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions:  Application of Ab Initio Electronic Structure Theory Eric J. Bylaska, David A. Dixon, and Andrew R. Felmy pp 610–617 DOI: 10.1021/jp9923163 Supporting Info

Use of the Resonance Raman Intensities To Check the Density Functional Theory Derived Force Field of the Free Base Porphine Mouhsine Tazi, Philippe Lagant, and Gérard Vergoten pp 618–625 DOI: 10.1021/jp992490r

Dynamics of the OH + Cl2 → HOCl + Cl Reaction: Ab Initio Investigation and Quasiclassical Trajectory Calculations of Reaction Selectivity Vasilios S. Melissas, Evangelos Drougas, Evangelos G. Bakalbassis, and Agnie M. Kosmas pp 626–634 DOI: 10.1021/jp9928098

A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes:  The Porphyrinato−Porphyrazinato−Zirconium(IV) Complex as a Case Study G. Ricciardi and A. RosaS. J. A. van Gisbergen and E. J. Baerends pp 635–643 DOI: 10.1021/jp9929216

Transition State Dynamics of Arn(ClHCl) (n = 0−5):  Effects of Complex Formation on the Dynamics and Spectroscopy Holly B. Lavender and Anne B. McCoy pp 644–651 DOI: 10.1021/jp993027h

Theoretical Conformational Analysis of Thiacrown Macrocycles Susan E. Hill and David Feller pp 652–660 DOI: 10.1021/jp993188l

Combined Theoretical and Vibrational Study of Dihexylbithienoquinonoid Derivatives with Regioregular Head-to-Head, Head-to-Tail, and Tail-to-Tail Orientations V. Hernández, S. Calvo Losada, J. Casado, H. Higuchi, and J. T. López Navarrete pp 661–672 DOI: 10.1021/jp993812u Supporting Info

Electron Transfer from Aromatic Amines to Excited Coumarin Dyes:  Fluorescence Quenching and Picosecond Transient Absorption Studies Sanjukta Nad and Haridas Pal pp 673–680 DOI: 10.1021/jp993206z

Issue 04

The Effect of Correlation of Inhomogeneous Environmental Shifts on Raman Depolarization Ratio Dispersion Gregory P. Harhay and Bruce S. Hudson pp 681–684 DOI: 10.1021/jp994179f

Solution Dynamics of Perfluorobenzene, Benzene, and Perdeuteriobenzene in Carbon Dioxide as a Function of Pressure and Temperature Clement R. Yonker pp 685–691 DOI: 10.1021/jp992725z

Collision-Induced Dissociation and Theoretical Studies of Mg+ Complexes with CO, CO2, NH3, CH4, CH3OH, and C6H6 Amity Andersen, Felician Muntean, Derek Walter, Chad Rue, and P. B. Armentrout pp 692–705 DOI: 10.1021/jp993031t Supporting Info

Dynamic Global Potentials and Second Virial Coefficients from Trajectory Calculations Victor Bernshtein and Izhack Oref pp 706–711 DOI: 10.1021/jp993451i

An Unstable Anion Stabilized in a Molecular Trap Piotr SkurskiJack Simons pp 712–717 DOI: 10.1021/jp9933976

Hydrogen-Transferred Radical Cations of NADH Model Compounds. 2. Sequential Electron−Proton Addition to NAD+ Andrzej Marcinek, Jacek Rogowski, Jan Adamus, and Jerzy GbickiPaweł Bednarek and Thomas Bally pp 718–723 DOI: 10.1021/jp993816z Supporting Info

Hydrogen-Transferred Radical Cations of NADH Model Compounds. 3. 1,8-Acridinediones Andrzej Marcinek, Jan Adamus, and Jerzy GbickiMatthew S. PlatzPaweł Bednarek pp 724–728 DOI: 10.1021/jp993817r Supporting Info

Fluorescence Excitation Spectroscopy of the 3p Rydberg States of 1-Azabicyclo[2.2.2]octane and 1-Azaadamantane Jurriaan M. Zwier and Albert M. BrouwerArjan Rijkenberg and Wybren Jan Buma pp 729–734 DOI: 10.1021/jp992001n

A Combined Spectroscopic and Theoretical Study of a Series of Aminomethyl End-Capped Oligothiophenes with Potential Applications in Thin Film Devices V. Hernández, H. Muguruma, S. Hotta, J. Casado, and J. T. López Navarrete pp 735–740 DOI: 10.1021/jp992455k

Raman and Infrared Spectra, Conformational Stability, Barriers To Internal Rotation, Normal Coordinate Analysis, Vibrational Assignment, and ab Initio Calculations of 3,3-Difluoropropene James R. Durig, Zhenhong Yu, and Gamil A. Guirgis pp 741–751 DOI: 10.1021/jp992560u Supporting Info

Enumeration and Evaluation of the Water Hexamer Cage Structure Michael D. Tissandier, Sherwin J. Singer, and James V. Coe pp 752–757 DOI: 10.1021/jp992711t

Spectroscopic and Theoretical Studies on the Reactions of Laser-Ablated Tantalum with Carbon Dioxide Xue-Feng Wang, Mo-Hua Chen, Lu-Ning Zhang, and Qi-Zong Qin pp 758–764 DOI: 10.1021/jp9927808

Anionic Oligomerization of Acrylonitrile Molecules Initiated by Intracluster Electron Transfer from Alkali Metal Atoms:  Photoionization Mass Spectrometry of M(CH2=CHCN)n (M = Li, Na, and K) Keijiro Ohshimo, Fuminori Misaizu, and Koichi Ohno pp 765–770 DOI: 10.1021/jp992968r

Laser-Induced Phosphorescence of SO2 in Solid Neon:  Direct Observation of the 3A2 State in the 16OS18O Molecule Ching-Chi Zen, I-Chia Chen, and Yuan-Pern LeeA. J. Merer pp 771–776 DOI: 10.1021/jp9932517

Kinetic Study of the Reaction of Hydrogen Atoms with Molecular Chlorine at MilliTorr Pressures Otto Dobis and Sidney W. Benson pp 777–782 DOI: 10.1021/jp9920601

Absorption Spectra and Optical Constants of Binary and Ternary Solutions of H2SO4, HNO3, and H2O in the Mid Infrared at Atmospheric Temperatures U. M. Biermann, B. P. Luo, and Th. Peter pp 783–793 DOI: 10.1021/jp992349i

Triplet Radical Interaction. Direct Measurement of Triplet Polarization Transfer by Fourier Transform Electron Paramagnetic Resonance Aharon Blank and Haim Levanon pp 794–800 DOI: 10.1021/jp992379l

Selected Ion Flow Tube Studies of S+(4S) Reactions with Small Oxygenated and Sulfurated Organic Molecules Brian K. Decker, Lucia M. Babcock, and Nigel G. Adams pp 801–810 DOI: 10.1021/jp992470p

Chlorination Chemistry. 2. Rate Coefficients, Reaction Mechanism, and Spectrum of the Chlorine Adduct of Allene Dean B. Atkinson and Jeffrey W. Hudgens pp 811–818 DOI: 10.1021/jp9927247

Determining Accurate Kinetic Parameters of Potentially Important Heterogeneous Atmospheric Reactions on Solid Particle Surfaces with a Knudsen Cell Reactor G. M. Underwood, P. Li, C. R. Usher, and V. H. Grassian pp 819–829 DOI: 10.1021/jp9930292

First Measurement of Prenucleation Molecular Clusters F. L. Eisele and D. R. Hanson pp 830–836 DOI: 10.1021/jp9930651

Optical Limiting Chromophores. Correlation Effects in Computing Triplet−Triplet Absorption Energies of Organic Molecules Israel D. L. Albert, Tobin J. Marks, and Mark A. RatnerR. David Rauh pp 837–844 DOI: 10.1021/jp991642f

Density Functional Study of Absorption and Resonance Raman Spectra of Pyromellitic Diahydride (PMDA) Anion T. Andruniow and M. PawlikowskiM. Z. Zgierski pp 845–851 DOI: 10.1021/jp992411b

Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution Franck Fuster, Alain Sevin, and Bernard Silvi pp 852–858 DOI: 10.1021/jp992783k Supporting Info

Molecular Transition Metal Oxides:  Ab Initio and Density Functional Electronic Structure Study of Tungsten Oxide Clusters Athanassios C. Tsipis and Constantinos A. Tsipis pp 859–865 DOI: 10.1021/jp992814b

Calculation of Substituent Effects on pKa Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease Igor A. Topol, Stanley K. Burt, Alexander A. Rashin, and John W. Erickson pp 866–872 DOI: 10.1021/jp992691v

Issue 05

The Role of Dark States in the Photodynamics of the Green Fluorescent Protein Examined with Two-Color Fluorescence Excitation Spectroscopy G. Jung, S. Mais, A. Zumbusch, and C. Bräuchle pp 873–877 DOI: 10.1021/jp992937w

Photoelectron Spectroscopy and Circular Dichroism in Chiral Biomolecules:  l-Alanine Ivan Powis pp 878–882 DOI: 10.1021/jp9933119

Luminescence and Energy Transfer of [Ru(bpy)3]2+, [Cr(ox)3]3-, and [Os(bpy)3]2+ in Three-Dimensional Oxalato-Networks Marianne E. von Arx, Emanuele Burattini, and Andreas HauserLiesbeth van PietersonRené Pellaux and Silvio Decurtins pp 883–893 DOI: 10.1021/jp993368v

Determination of the Ground and Excited State Dipole Moments of Free Base Chlorin and Isobacteriochlorin Amarnauth Singh, Wen-Ying Huang, and Lawrence W. Johnson pp 894–898 DOI: 10.1021/jp9922099

Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30 John Lobaugh and Peter J. Rossky pp 899–907 DOI: 10.1021/jp993444u Supporting Info

Alkali Metal NMR Chemical Shielding as a Probe of Local Structure:  An Experimental and Theoretical Study of Rb+ in Halide Lattices Angel C. de Dios, Ann Walling, Ian Cameron, Christopher I. Ratcliffe, and John A. Ripmeester pp 908–914 DOI: 10.1021/jp994043h

Carbon−Oxygen Bond Dissociation Enthalpies in Peroxyl Radicals Marieke Kranenburg, Maria Victoria Ciriano, Artem Cherkasov, and Peter Mulder pp 915–921 DOI: 10.1021/jp992404n

Theoretical Analysis of Concerted and Stepwise Mechanisms of Diels−Alder Reaction between Butadiene and Ethylene Shogo Sakai pp 922–927 DOI: 10.1021/jp9926894 Supporting Info

Selected Ion Flow Tube Studies of Air Plasma Cations Reacting with Alkylbenzenes Susan T. Arnold, Itzhak Dotan, Skip Williams, A. A. Viggiano, and Robert A. Morris pp 928–934 DOI: 10.1021/jp9928199

Mechanism of the Reaction of CH3SO with NO2 in Relation to Atmospheric Oxidation of Dimethyl Sulfide:  Experimental and Theoretical Study Alexander Kukui, Valérie Bossoutrot, Gérard Laverdet, and Georges Le Bras pp 935–946 DOI: 10.1021/jp993158i

Direct Space Representation of the Metallic Bond Bernard SilviCarlo Gatti pp 947–953 DOI: 10.1021/jp992784c

Vibrational Spectroscopy and ab Initio Calculations on [N(C2F5SO2)2]- and the Corresponding Superacid HN(C2F5SO2)2 Patrik Johansson, Jörgen Tegenfeldt, and Jan Lindgren pp 954–961 DOI: 10.1021/jp991866y

Interactions of Molecular Hydrogen with Alkali Metal Halides in Argon Matrices:  A Computational Model Michael L. McKee and Ray L. Sweany pp 962–967 DOI: 10.1021/jp992207o

The Acetylene−Ammonia Dimer as a Prototypical C−H···N Hydrogen-Bonded System:  An Assessment of Theoretical Procedures Michael Hartmann and Leo Radom pp 968–973 DOI: 10.1021/jp992234e Supporting Info

Geometry, Vibrational Frequencies, and Ionization Energies of BeX2 (X = F, Cl, Br, and I) Edmond P. F. Lee and Timothy G. Wright pp 974–981 DOI: 10.1021/jp992359j

C6F6 and sym-C6F3H3:  Ab Initio and DFT Studies of Structure, Vibrations, and Inelastic Neutron Scattering Spectra Dale A. Braden and Bruce S. Hudson pp 982–989 DOI: 10.1021/jp992580w

A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3, and Cr2O4 Kai-hua Xiang and Ravindra PandeyJ. M. Recio and E. FranciscoJohn M. Newsam pp 990–994 DOI: 10.1021/jp990171u

Theoretical Study of the Double Proton Transfer in the CHX−XH···CHX−XH (X = O, S) Complexes Pablo Jaque and Alejandro Toro-Labbé pp 995–1003 DOI: 10.1021/jp993016o

Density Functional Study on Phenol Derivative−Ammonia Complexes in the Gas Phase Agnieszka J. Abkowicz-Bieñko and Zdzisław Latajka pp 1004–1008 DOI: 10.1021/jp9931758

Three-Dimensional Photodissociation Dynamics of Rotational State Selected Methyl Iodide Daiqian Xie and Hua GuoYoshiaki AmatatsuRonnie Kosloff pp 1009–1019 DOI: 10.1021/jp9932463

Effects of Alkyl Substituents on the Excited States of Naphthalene:  Semiempirical Study Nelaine Mora-Diez and Russell J. BoydGeorge L. Heard pp 1020–1029 DOI: 10.1021/jp993228l Supporting Info

Ab Initio Investigation of XCH2CH2 and XCHCH3 Radicals (X = F, Cl, Br) Xuming Zheng and David Lee Phillips pp 1030–1038 DOI: 10.1021/jp9932721

Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs:  Basis Set Dependence James R. Cheeseman and Michael J. FrischFrank J. Devlin and Philip J. Stephens pp 1039–1046 DOI: 10.1021/jp993424s

Experimental Charge Density of α-Glycine at 23 K Riccardo Destro, Pietro Roversi, Mario Barzaghi, and Richard E. Marsh pp 1047–1054 DOI: 10.1021/jp993505o Supporting Info

Orientation of Asymmetric Top Molecules in a Uniform Electric Field:  Calculations for Species without Symmetry Axes Wei KongJaap Bulthuis pp 1055–1063 DOI: 10.1021/jp993549x

Estimating Heats of Formation of Hydrocarbon Radicals by a Combination of Semiempirical Calculation and Family Correlation with Experimental Values Xiaoliang Ma and Harold H. Schobert pp 1064–1074 DOI: 10.1021/jp993499w

Comment on “Fluorescence of Antiaromatic Systems:  An Experimental and Theoretical Study of 1,3,5-Tri-tert-butylpentalene” Michael J. Bearpark and Michael A. Robb pp 1075–1077 DOI: 10.1021/jp991594z

Reply to Comment on “Fluorescence of Antiaromatic Systems:  An Experimental and Theoretical Study of 1,3,5-Tri-tert-butyl-pentalene” Anna Falchi, Cristina Gellini, and Pier Remigio SalviKlaus Hafner p 1078 DOI: 10.1021/jp9920038

Issue 06

Formation of Ca+ (EtOH)m from Alcohol Solutions of CaCl2 Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 1079–1084 DOI: 10.1021/jp992472+

Monomer Exchange and Concentration Fluctuations of Micelles. Broad-Band Ultrasonic Spectrometry of the System Triethylene Glycol Monohexyl Ether/Water T. Telgmann and U. Kaatze pp 1085–1094 DOI: 10.1021/jp9923116

Hot Molecule as an Intermediate in Multiphoton Reaction: Two-Photon Decarbonylation of Coumarin Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 1095–1099 DOI: 10.1021/jp993339k

Light-Induced Opening of the Intramolecular Hydrogen Bond of UV Absorbers of the 2-(2-Hydroxyphenyl)-1,3,5-triazine and the 2-(2-Hydroxyphenyl)benzotriazole Type Frank Waiblinger, Juergen Keck, Martin Stein, Anja P. Fluegge, Horst E. A. Kramer, and David Leppard pp 1100–1106 DOI: 10.1021/jp993349l

Dynamics of H2 and C2H4 Elimination in the Y + C2H6 Reaction Hans U. Stauffer, Ryan Z. Hinrichs, Jonathan J. Schroden, and H. Floyd Davis pp 1107–1116 DOI: 10.1021/jp993525q

Negative Ion Electron Photodetachment from a Near-Blackbody Photon Source Gordon A. Janaway and John I. Brauman pp 1117–1120 DOI: 10.1021/jp9924068

Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and Methanethiol Amadeu K. Sum and Stanley I. Sandler pp 1121–1129 DOI: 10.1021/jp993094b Supporting Info

Electronic Decoupling in Ground and Excited States of Asymmetric Biaryls Martin Baumgarten, Lileta Gherghel, Jan Friedrich, Martin Jurczok, and Wolfgang Rettig pp 1130–1140 DOI: 10.1021/jp9932315

Rotational Spectra of Seven Conformational Isomers of 1-Hexene G. T. Fraser, R. D. Suenram, and C. L. Lugez pp 1141–1146 DOI: 10.1021/jp993248n

Precipitation Reactions in Water Clusters Brigitte S. Fox, Martin K. Beyer, Uwe Achatz, Stefan Joos, Gereon Niedner-Schatteburg, and Vladimir E. Bondybey pp 1147–1151 DOI: 10.1021/jp993303s

Reactions of Laser-Ablated Osmium and Ruthenium Atoms with Nitrogen. Matrix Infrared Spectra and Density Functional Calculations of Osmium and Ruthenium Nitrides and Dinitrides Angelo Citra and Lester Andrews pp 1152–1161 DOI: 10.1021/jp993338s

ESE Studies of Pristine Paramagnetic Species of C60 Powder Samples Nelson M. Pinhal, Ney V. Vugman, Marcelo H. Herbst, and Gilson H. M. Dias pp 1162–1164 DOI: 10.1021/jp9933572

Rate Constants for the Reactions of OH Radicals with CH3OCF2CHF2, CHF2OCH2CF2CHF2, CHF2OCH2CF2CF3, and CF3CH2OCF2CHF2 over the Temperature Range 250−430 K Kazuaki Tokuhashi, Akifumi Takahashi, Masahiro Kaise, Shigeo Kondo, Akira Sekiya, Shiro Yamashita, and Haruaki Ito pp 1165–1170 DOI: 10.1021/jp991421+

Tropospheric Oxidation Mechanism of Dimethyl Ether and Methyl Formate David A. Good and Joseph S. Francisco pp 1171–1185 DOI: 10.1021/jp9919718

Initial Reactions in Chemical Vapor Deposition of Ta2O5 from TaCl5 and H2O. An Ab Initio Study Magdalena Siodmiak, Gernot Frenking, and Anatoli Korkin pp 1186–1195 DOI: 10.1021/jp992673d

Effects of Trimethylpyridine Addition on forward and backward Electron Transfer between Triplet States of C60/C70 and 2-Naphthols Maged El-KemaryMohamed El-Khouly, Mamoru Fujitsuka, and Osamu Ito pp 1196–1200 DOI: 10.1021/jp9928457

The Rates and Mechanisms of Water Exchange of Actinide Aqua Ions:  A Variable Temperature 17O NMR Study of U(H2O)104+, UF(H2O)93+, and Th(H2O)104+ Ildikó Farkas and Ingmar GrentheIstván Bányai pp 1201–1206 DOI: 10.1021/jp992934j Supporting Info

Gas-Phase Pyrolyses of 2-Nitropropane and 2-Nitropropanol:  Shock-Tube Kinetics Yi-Xue Zhang and S. H. Bauer pp 1207–1216 DOI: 10.1021/jp993204e

The Gas-Phase Pyrolysis of 2,2-Dinitropropane:  Shock-Tube Kinetics Yi-Xue Zhang and S. H. Bauer pp 1217–1225 DOI: 10.1021/jp9932057

Oxidation of Phenols by Triplet Aromatic Ketones in Aqueous Solution Silvio Canonica, Bruno Hellrung, and Jakob Wirz pp 1226–1232 DOI: 10.1021/jp9930550

The Reaction of C6H5 with CO:  Kinetic Measurement and Theoretical Correlation with the Reverse Process Gi-Jung Nam, Wensheng Xia, J. Park, and M. C. Lin pp 1233–1239 DOI: 10.1021/jp993245a

Kinetics of the Reactions between Sulfide Radical Cation Complexes, [SS]+ and [SN]+, and Superoxide or Carbon Dioxide Radical Anions Marija Bonifaić, Gordon L. Hug, and Christian Schöneich pp 1240–1245 DOI: 10.1021/jp9934578

Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane Metin BalciMichael L. McKeePaul von Ragué Schleyer pp 1246–1255 DOI: 10.1021/jp9922054 Supporting Info

Intramolecular Proton Transfer in Glycine Radical Cation L. Rodríguez-Santiago, M. Sodupe, A. Oliva, and J. Bertran pp 1256–1261 DOI: 10.1021/jp992414o

A Valence Bond Study of the Bonding in First Row Transition Metal Hydride Cations:  What Energetic Role Does Covalency Play? John Morrison Galbraith, Avital Shurki, and Sason Shaik pp 1262–1270 DOI: 10.1021/jp9924878 Supporting Info

The Potential Energy Surface and Ro-Vibrational States of He−CH+ Markus MeuwlyNicholas J. Wright pp 1271–1277 DOI: 10.1021/jp9928107

X-ray Absorption Spectroscopy (XAS) Study of the Hydration Structure of Yttrium(III) Cations in Liquid and Glassy States:  Eight or Nine-Fold Coordination? Sofía Díaz-Moreno, Adela Muñoz-Páez, and Jesús Chaboy pp 1278–1286 DOI: 10.1021/jp9928255

Polyiodine and Polyiodide Species in an Aqueous Solution of Iodine + KI:  Theoretical and Experimental Studies Vincent T. Calabrese and Arshad Khan pp 1287–1292 DOI: 10.1021/jp992847r

Determination of Distributed Polarizabilities from a Statistical Analysis of Induction Energies François Dehez, Jean-Christophe Soetens, Christophe Chipot, János G. Ángyán, and Claude Millot pp 1293–1303 DOI: 10.1021/jp9930189

Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations Feng Wang and Richard D. Harcourt pp 1304–1310 DOI: 10.1021/jp9930088

Structural and Conformational Studies of N,N-Dichloroethanamine and N,N-Dichloro-2-propanamine by Gas Electron Diffraction Combined with ab Initio Calculations Toru Egawa, Masataka Ohtsubo, Hideki Nakagawa, Nobuhiko Kuze, Hideo Fujiwara, and Shigehiro Konaka pp 1311–1318 DOI: 10.1021/jp993053f Supporting Info

The re Structure of Cyclopropane Jürgen GaussDieter CremerJohn F. Stanton pp 1319–1324 DOI: 10.1021/jp993189d

Electronic States and Potential Energy Surfaces of WC2 Dingguo Dai and K. Balasubramanian pp 1325–1331 DOI: 10.1021/jp993587g

High-Level ab Initio Calculations of Torsional Potential of Phenol, Anisole, and o-Hydroxyanisole:  Effects of Intramolecular Hydrogen Bond Seiji Tsuzuki, Hirohiko Houjou, Yoshinobu Nagawa, and Kazuhisa Hiratani pp 1332–1336 DOI: 10.1021/jp993607e

Molecular Electrostatics, Energetics, and Dynamics of the Alkylation of Naphthalene:  Positional Isomerization of Monoalkylnaphthalenes at Hartree−Fock and Correlated Levels with BSSE Corrections Gyula Tasi, Fujio Mizukami, Makoto Toba, Shu-ichi Niwa, and István Pálinkó pp 1337–1345 DOI: 10.1021/jp9939322

Bond Rupture in the Radiolysis of n-Alkanes:  An Application of Gel Permeation Chromatography to Studies of Radical Scavenging by Iodine Laszlo Wojnarovits and Robert H. Schuler pp 1346–1358 DOI: 10.1021/jp992933r Supporting Info

Comments on “Proton Affinities of Primary Alkanols:  An Appraisal of the Kinetic Method” Peter D. Thomas and R. Graham CooksKároly Vékey and László DrahosChrys Wesdemiotis pp 1359–1361 DOI: 10.1021/jp991721r

Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching” Allan L. L. EastW. D. Allen p 1362 DOI: 10.1021/jp991701p

Response to Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching” Branko S. Jursic pp 1363–1364 DOI: 10.1021/jp993113h

Issue 07

Announcement from the American Chemical Society Division of Physical Chemistry pp 6–7 DOI: 10.1021/jp000122d

Solvent Influences on the Photophysics of Naphthalene:  Fluorescence and Triplet State Properties in Aqueous Solutions and in Cyclodextrin Complexes Gottfried Grabner, Karl Rechthaler, Bernd Mayer, and Gottfried KöhlerKrystyna Rotkiewicz pp 1365–1376 DOI: 10.1021/jp992468y

Intramolecular Donor−Acceptor Interactions in Jet-Cooled Bichromophoric Molecules: Comparison between SiMe2 and CMe2 Spacers A. Zehnacker and F. LahmaniC. A. van Walree and L. W. Jenneskens pp 1377–1387 DOI: 10.1021/jp992625t

Photophysical Properties of Hemicyanine Dyes Intercalated in Na−Fluorine Mica Jiho Kim and Minyung LeeJae-Hun Yang and Jin-Ho Choy pp 1388–1392 DOI: 10.1021/jp9927855

Penning Ionization of (NH2)2C=X (X = O, S) with He*(23S) Metastable Atoms. Difference of Anisotropic Interaction around N, O, and S Atoms Naoki Kishimoto, Yukio Osada, and Koichi Ohno pp 1393–1399 DOI: 10.1021/jp993242y

Velocity Relaxation of Fast Hydrogen Atoms by Collisions with Rare Gases, N2, O2, and N2O Seung Keun Shin, Tae Yeon Kang, and Hong Lae KimChan Ryang Park pp 1400–1404 DOI: 10.1021/jp993385k

Anisotropy Effects in Methyl Chloride Ionization by Metastable Neon Atoms at Thermal Energies M. Albertí and J. M. LucasB. Brunetti, F. Pirani, and M. StramacciaM. Rosi and F. Vecchiocattivi pp 1405–1415 DOI: 10.1021/jp993401d

Energy-Resolved Collision-Induced Dissociation of Fe2(CO)y+ (y = 1−9) Eugene M. Markin and Ko-ichi Sugawara pp 1416–1422 DOI: 10.1021/jp993434t

Hydrogen Bonding in Alcohol Clusters:  A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy Robert A. Provencal, Raphael N. Casaes, Katja Roth, Joshua B. Paul, Chris N. Chapo, and Richard J. SaykallyGregory S. Tschumper and Henry F. Schaefer, III pp 1423–1429 DOI: 10.1021/jp9919258

Intra- and Intermolecular π-Type Hydrogen Bonding in Aryl Alcohols:  UV and IR−UV Ion Dip Spectroscopy Michel Mons, Evan G. Robertson, and John P. Simons pp 1430–1437 DOI: 10.1021/jp993178k

Effect of Axial Substitution on the Optical Limiting Properties of Indium Phthalocyanines James S. Shirk, Richard G. S. Pong, Steven R. Flom, Heino Heckmann, and Michael Hanack pp 1438–1449 DOI: 10.1021/jp993254j

A Photoelectron−Photoion Coincidence Study of the ICH2CN Ion Dissociation:  Thermochemistry of •CH2CN, +CH2CN, and ICH2CN Rick D. Lafleur, Balint Szatary, and Tomas Baer pp 1450–1455 DOI: 10.1021/jp993569z

Conformational Geometries and Conformation-Dependent Photophysics of Jet-Cooled 1,3-Diphenylpropane Allan L. L. East, Pedro Cid-Aguero, Haisheng Liu, Richard H. Judge, and Edward C. Lim pp 1456–1460 DOI: 10.1021/jp993647i

Transient Absorption Probe of Intermolecular Triplet Excimer of Naphthalene in Fluid Solutions:  Identification of the Species Based on Comparison to the Intramolecular Triplet Excimers of Covalently-Linked Dimers Xiaohong Wang, William G. Kofron, Shuqin Kong, C. S. Rajesh, David A. Modarelli, and Edward C. Lim pp 1461–1465 DOI: 10.1021/jp993864j

A Study of the Nitrogen NMR Spectra of Azoles and their Solvent Dependence Michał JaszuńskiKurt V. MikkelsenAntonio RizzoMichał Witanowski pp 1466–1473 DOI: 10.1021/jp994204h

Pathway Studies in Si(2p) Inner-Shell Processes of H2Si(CH3)2 by Mass Spectrometry and the Photoion−Photoion Coincidence Method in the Range 24−133 eV Bong Hyun Boo, Zhaoyang Liu, and Inosuke Koyano pp 1474–1481 DOI: 10.1021/jp991413t

Absolute Rate Constants of Elementary Reaction Steps in Radiation-Induced Peroxidation of Unsaturated Fatty Acids Branka Katušin-Ražem and Dušan Ražem pp 1482–1494 DOI: 10.1021/jp991980g

Oscillations in the Bromomalonic Acid/Bromate System Catalyzed by [Ru(phen)3]2+ Istvan SzalaiJulia Oslonovitch and Horst-Dieter Försterling pp 1495–1498 DOI: 10.1021/jp992128c

Coupled Cluster and Second-Order Møller−Plesset Perturbation Studies of the Mechanism of the Gas-Phase Atom−Radical Reaction of Atomic Hydrogen with CF2 Radical Joseph S. Francisco pp 1499–1504 DOI: 10.1021/jp992319f

An Experimental and Computational Study of the Kinetics and Mechanism of the Reaction of Methyl Formate with Cl Atoms David A. Good, Jaron Hansen, Mike Kamoboures, Randy Santiono, and Joseph S. Francisco pp 1505–1511 DOI: 10.1021/jp992478z

Intramolecular Triplet Energy Transfer in Metal Polypyridine Complexes Bearing Ethynylated Aromatic Groups Abdelkrim El-ghayoury, Anthony Harriman, Abderrahim Khatyr, and Raymond Ziessel pp 1512–1523 DOI: 10.1021/jp9930447

Deuterium Isotope Effects on Reaction Rates of Ground State Zr with Ethylene and Propylene Meredith Porembski and James C. Weisshaar pp 1524–1531 DOI: 10.1021/jp993082q

Bimolecular Kinetics at Low Temperatures Using FTIR Matrix Isolation Spectroscopy:  Some Caveats. Thermokinetic Parameters for the Reaction of Fulvenones with Pyridine in Pyridine Matrixes John Andraos pp 1532–1543 DOI: 10.1021/jp993648a Supporting Info

Is There a Magnetic Field Effect on Electrochemical Kinetics? Olivier Devos, Omar Aaboubi, Jean-Paul Chopart, and Alain OlivierClaude Gabrielli and Bernard Tribollet pp 1544–1548 DOI: 10.1021/jp993696v

Topological Analysis of Experimental Electron Densities. 3. Potassium Hydrogen(+)−Tartrate at 15 K T. Koritsanszky, D. Zobel, and P. Luger pp 1549–1556 DOI: 10.1021/jp991418q Supporting Info

Characterization of Keto-Enol Tautomerism of Acetyl Derivatives from the Analysis of Energy, Chemical Potential, and Hardness Patricia Pérez and Alejandro Toro-Labbé pp 1557–1562 DOI: 10.1021/jp9930797

Frequency-Dependent Molecular Polarizability Calculated within an Interaction Model Lasse JensenPer-Olof ÅstrandKristian O. Sylvester-HvidKurt V. Mikkelsen pp 1563–1569 DOI: 10.1021/jp993077m

Decomposition and Isomerization of the CH3CHClO Radical:  ab Initio and RRKM Study Hua Hou, Baoshan Wang, and Yueshu Gu pp 1570–1575 DOI: 10.1021/jp9930999 Supporting Info

Acetic Anhydride in the Gas Phase, Studied by Electron Diffraction and Infrared Spectroscopy, Supplemented With ab Initio Calculations of Geometries and Force Fields Guang Wu, C. Van Alsenoy, and H. J. GeiseE. Sluyts and B. J. Van der VekenI. F. Shishkov and L.V. Khristenko pp 1576–1587 DOI: 10.1021/jp993131z Supporting Info

Ionization Bands and Electron Affinities of Mixed Boron−Nitrogen BnNn Clusters (n = 3,4,5) M. S. Deleuze, M. G. Giuffreda, and J.-P. FrançoisL. S. Cederbaum pp 1588–1596 DOI: 10.1021/jp993232x

Ab Initio Study of Molecular and Electronic Structures of Early Transition Metal Trihydrides MH3 (M = Sc, Ti, V, Fe) Nikolai B. Balabanov and James E. Boggs pp 1597–1601 DOI: 10.1021/jp9933774

Can O−H Acid be More Acidic Than Its S−H Analog? A G2 Study of Fluoromethanols and Fluoromethanethiols Peeter Burk and Ilmar A. KoppelAlar Rummel and Aleksander Trummal pp 1602–1607 DOI: 10.1021/jp993487a

Theoretical Study of the Twisted Intramolecular Charge Transfer in 1-Phenylpyrrole Boris ProppeManuela MerchánLuis Serrano-Andrés pp 1608–1616 DOI: 10.1021/jp993627g

Issue 08

Halogen Bonding in Fluoroalkylhalides:  A Quantum Chemical Study of Increasing Fluorine Substitution Gabriele Valerio, Guido Raos, Stefano V. Meille, Pierangelo Metrangolo, and Giuseppe Resnati pp 1617–1620 DOI: 10.1021/jp993415j

Reduction of the Aqueous Mercuric Ion by Sulfite:  UV Spectrum of HgSO3 and Its Intramolecular Redox Reaction Lisa Van Loon, Elizabeth Mader, and Susannah L. Scott pp 1621–1626 DOI: 10.1021/jp994268s

Raman Spectroscopic Measurements of Scandium(III) Hydration in Aqueous Perchlorate Solution and ab Initio Molecular Orbital Studies of Scandium(III) Water Clusters: Does Sc(III) Occur as a Hexaaqua Complex? Wolfram W. Rudolph and Cory C. Pye pp 1627–1639 DOI: 10.1021/jp9916541 Supporting Info

Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Molecular Hydrogen. Infrared Spectra of LnH, LnH2, LnH3, and LnH4 Molecules in Solid Argon Stephen P. Willson and Lester Andrews pp 1640–1647 DOI: 10.1021/jp993038a

Reactions of Laser-Ablated Ga, In, and Tl Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations of GaN, NGaN, NInN, and the M3N and MN3 Molecules Mingfei Zhou and Lester Andrews pp 1648–1655 DOI: 10.1021/jp993429p

Reactions of Laser-Ablated Aluminum Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations for the AlN2, Al2N, Al2N2, AlN3, and Al3N Molecules Lester Andrews, Mingfei Zhou, George V. Chertihin, and William D. BareYacine Hannachi pp 1656–1661 DOI: 10.1021/jp993517+

Time-Resolved EPR and Optical Studies of Intermoiety Interactions in the Lowest Triplet State of L-Shaped Dimers of Naphthalene:  Conformation Dependence of Excitation Exchange Interaction Masahide Terazima, Jianjian Cai, and Edward C. Lim pp 1662–1669 DOI: 10.1021/jp993645y

Infared Stimulated Emission of N2O Trapped in Argon Matrices: Comparison with O3 and CO2 H. Chabbi, P. R. Dahoo, B. Gauthier-Roy, A.-M. Vasserot, and L. Abouaf-Marguin pp 1670–1673 DOI: 10.1021/jp9936749

Reaction of HO2 with ClO:  Flow Tube Studies of Kinetics and Product Formation between 215 and 298 K G. P. Knight, T. Beiderhase, F. Helleis, G. K. Moortgat, and J. N. Crowley pp 1674–1685 DOI: 10.1021/jp9924631

Spur Decay of the Solvated Electron in Picosecond Radiolysis Measured with Time-Correlated Absorption Spectroscopy David M. Bartels, Andrew R. Cook, Mohan Mudaliar, and Charles D. Jonah pp 1686–1691 DOI: 10.1021/jp992723e

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 pp 1692–1699 DOI: 10.1021/jp9930503

Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with Tetrachloroethylene LeAnn B. Tichenor, John L. Graham, Takahiro Yamada, and Philip H. TaylorJingping Peng, Xiaohua Hu, and Paul Marshall pp 1700–1707 DOI: 10.1021/jp993203m

Temperature-Dependent Quenching Rate Constants of NF(a1Δ) Gerald C. Manke II, Thomas L. Henshaw, Timothy J. Madden, and Gordon D. Hager pp 1708–1714 DOI: 10.1021/jp993477+

Diffusion of H2SO4 in Humidified Nitrogen:  Hydrated H2SO4 D. R. Hanson and F. Eisele pp 1715–1719 DOI: 10.1021/jp993622j

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches Nathalie Reuter, Annick Dejaegere, Bernard Maigret, and Martin Karplus pp 1720–1735 DOI: 10.1021/jp9924124 Supporting Info

A Novel Energy Partition for Gaining New Insight into Aromaticity and Conjugation Zhong-Heng Yu, Zheng-Qian Xuan, Tong-Xin Wang, and Hai-Min Yu pp 1736–1747 DOI: 10.1021/jp993007f

An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT:  Stability Test, Spin Density, and On-Top Pair Density Jürgen Gräfenstein, Angelica M. Hjerpe, Elfi Kraka, and Dieter Cremer pp 1748–1761 DOI: 10.1021/jp993122q

Low Frequency Raman Active Vibrations in Fullerenes. 1. Monopolar Modes Hans-Jürgen Eisler, Stefan Gilb, Frank H. Hennrich, and Manfred M. Kappes pp 1762–1768 DOI: 10.1021/jp9932665

Low Frequency Raman Active Vibrations in Fullerenes. 2. Quadrupolar Modes Hans-Jürgen Eisler, Frank H. Hennrich, Stefan Gilb, and Manfred M. Kappes pp 1769–1773 DOI: 10.1021/jp9932618

A Thermochemical and Theoretical Study of the Phenylpyridine Isomers M. A. V. Ribeiro da Silva, M. A. R. Matos, and C. A. RioV. M. F. MoraisJ. Wang, G. Nichols, and J. S. Chickos pp 1774–1778 DOI: 10.1021/jp993941a

Properties of Atoms in Molecules:  Atoms Forming Molecules Jesús Hernández-Trujillo and Richard F. W. Bader pp 1779–1794 DOI: 10.1021/jp994096z

Issue 09

Direct Observation of Spin Forbidden Proton-Transfer Reactions:  3NO- + HA → 1HNO + A- Gordon A. Janaway and John I. Brauman pp 1795–1798 DOI: 10.1021/jp992511h

Quantum Transition State Theory for the Collinear H + H2 Reaction Jie-Lou Liao and Eli Pollak pp 1799–1803 DOI: 10.1021/jp993865b

Effect of Steric Hindrance on the Dynamics of Charge Recombination within Geminate Ion Pairs Eric Vauthey pp 1804–1810 DOI: 10.1021/jp993522d

Origin of Magnetic Field Effect in the Photolysis of 7-Silanorbornadiene Derivatives in Solution Marc B. Taraban, Alexander I. Kruppa, Olga S. Volkova, Ivan V. Ovcharenko, Ryza N. Musin, and Tatyana V. LeshinaEric C. Korolenko and Kazue Kitahara pp 1811–1816 DOI: 10.1021/jp9913113 Supporting Info

Correlation between Crystal and Electronic Structures in Diketopyrrolopyrrole Pigments as Viewed from Exciton Coupling Effects Jin Mizuguchi pp 1817–1821 DOI: 10.1021/jp992302x

Vibrational Circular Dichroism, Predominant Conformations, and Hydrogen Bonding in (S)-(−)-3-Butyn-2-ol Feng Wang and Prasad L. Polavarapu pp 1822–1826 DOI: 10.1021/jp992576k

Spectroscopic Characteristics and Intermolecular Interactions of Thiophene/Phenylene Co-Oligomers in Solutions Sung Ae Lee, Shu Hotta, and Fusae Nakanishi pp 1827–1833 DOI: 10.1021/jp9930604

The Radical Cation and Lowest Rydberg States of 1,4-Diaza[2.2.2]bicyclooctane (DABCO) Gurusamy Balakrishnan, Tamás Keszthelyi, Robert Wilbrandt, Jurriaan M. Zwier, Albert M. Brouwer, and Wybren Jan Buma pp 1834–1841 DOI: 10.1021/jp993052n

Triplet Excited-State Properties of the Monomer and Aggregate of Bis(2,4,6-trihydroxyphenyl)squaraine U. Santhosh and Suresh Das pp 1842–1847 DOI: 10.1021/jp993255b

Cobalt Corrin Catalyzed Photoreduction of CO2 J. Grodkowski and P. Neta pp 1848–1853 DOI: 10.1021/jp9939569

Standing Wave Oscillations in an Electrocatalytic Reaction Peter Strasser, Johannes Christoph, Wen-Feng Lin, and Markus EiswirthJohn L. Hudson pp 1854–1860 DOI: 10.1021/jp993061w

Pyrolysis of Furan:  Ab Initio Quantum Chemical and Kinetic Modeling Studies Karina Sendt, George B. Bacskay, and John C. Mackie pp 1861–1875 DOI: 10.1021/jp993537b Supporting Info

Efficient Exact Stochastic Simulation of Chemical Systems with Many Species and Many Channels Michael A. Gibson and Jehoshua Bruck pp 1876–1889 DOI: 10.1021/jp993732q

A Study of the Heterogeneous Reaction between Dinitrogen Pentaoxide and Chloride Ions on Low-Temperature Thin Films John R. Sodeau, Tristan B. Roddis, and Matt P. Gane pp 1890–1897 DOI: 10.1021/jp993763l

Structures and Properties of Mixed DNA Bases Tetrads:  Nonempirical ab Inito HF and DFT Studies Jiande Gu and Jerzy Leszczynski pp 1898–1904 DOI: 10.1021/jp992944k

Electronic Structure Calculations on the Reaction of Vinyl Radical with Nitric Oxide Raman SumathiHue Minh Thi NguyenMinh Tho Nguyen and Jozef Peeters pp 1905–1914 DOI: 10.1021/jp993274l Supporting Info

An AM1 Study of the Reaction of Ozone with C60 Zhenfeng Shang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, and Auchin Tang pp 1915–1919 DOI: 10.1021/jp9934937

The Two Competitive Photodissociation Channels in Cyano Carbonyls (NCC(O)X, X = CH3, CH(CH3)2, C(CH3)3, OCH3) at 193 nm. A Study by Photofragment Translational Energy Spectroscopy Alan Furlan, Heiner A. Scheld, and J. Robert Huber pp 1920–1929 DOI: 10.1021/jp9934836

Theoretical Study of the Excited State Properties and Transitions of 2-Aminopurine in the Gas Phase and in Solution John M. Jean and Kathleen B. Hall pp 1930–1937 DOI: 10.1021/jp9938258

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds G. A. DiLabioD. A. Pratt pp 1938–1943 DOI: 10.1021/jp9938617

Theoretical Studies of Carbocations in Ion Pairs. Part 6:  The tert-Butyl Cation at Various Interionic Distances1 Dan Frcaşiu and Povilas Lukinskas pp 1944–1949 DOI: 10.1021/jp993908o

Unusual Dimer Structures of the Heavier Alkaline Earth Dihalides:  A Density Functional Study Jack B. Levy and Magdolna Hargittai pp 1950–1958 DOI: 10.1021/jp994339n

The Heat of Formation of 2-C3H7+ and Proton Affinity of C3H6 Determined by Pulsed Field Ionization−Photoelectron Photoion Coincidence Spectroscopy Tomas BaerY. Song and C. Y. NgJianbo Liu and Wenwu Chen pp 1959–1964 DOI: 10.1021/jp993244i

Comment on Rate Constants for Reactions of Tritium Atoms with H2, D2, and HD Jay Srinivasan and Donald G. Truhlar pp 1965–1967 DOI: 10.1021/jp993598+

Reply to Comment on “Tunneling Abstraction Reactions of Tritium Atoms with HD and with Mixtures of H2 and D2 in Superfluid and Normal-Fluid 3He−4He Media at 1.3 K”1 Yasuyuki Aratono, Takuro Matsumoto, Toshiyuki Takayanagi, Takayuki Kumada, Kenji Komaguchi, and Tetsuo Miyazaki p 1968 DOI: 10.1021/jp993874k

Issue 10

Spectroscopic Constants for GaAs2-, GaAs2, Ga2As-, and Ga2As K. Balasubramanian pp 1969–1973 DOI: 10.1021/jp993741z

Infrared Spectra and Structures of Large Water Clusters J. P. Devlin and C. JoyceV. Buch pp 1974–1977 DOI: 10.1021/jp994416e

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy Lai-Sheng Wang and Xue-Bin Wang pp 1978–1990 DOI: 10.1021/jp9940093

Fragmentation of Vibrationally Selected N2O+ in State 2Σ+ from Measurements of Threshold Photoelectron Photoion Coincidence Su-Yu Chiang and Chien-I Ma pp 1991–1996 DOI: 10.1021/jp9935081

Femtosecond Dynamics of Fe(CO)5 Photodissociation at 267 nm Studied by Transient Ionization S. A. Trushin, W. Fuss, K. L. Kompa, and W. E. Schmid pp 1997–2006 DOI: 10.1021/jp992474u

Two-Dimensional Solid State NMR and Separation of 7Li Quadrupolar Interactions in Paramagnetic Compounds S. Ganapathy, P. R. Rajamohanan, and P. GangulyT. N. Venkatraman and Anil Kumar pp 2007–2012 DOI: 10.1021/jp9822384

Dissociative Intramolecular Charge Transfer after Local Two-Photon Ionization of Ferrocene Derivatives with Aromatic Chromophores J. E. Braun and H. J. NeusserP. Härter and M. Stöckl pp 2013–2019 DOI: 10.1021/jp992963u

Photofragment Spectroscopy of FeCH2+, CoCH2+, and NiCH2+ near the M+−CH2 Dissociation Threshold John Husband, Fernando Aguirre, Christopher J. Thompson, Christopher M. Laperle, and Ricardo B. Metz pp 2020–2024 DOI: 10.1021/jp993652m

Photodissociation of Linear Carbon Clusters Cn (n = 4−6) Hyeon Choi, Ryan T. Bise, Alexandra A. Hoops, David H. Mordaunt, and Daniel M. Neumark pp 2025–2032 DOI: 10.1021/jp993768i

Matrix Isolation and ab Initio Study of the Hydrogen-Bonded Complex between H2O2 and (CH3)2O James Goebel and Bruce S. AultJanet E. Del Bene pp 2033–2037 DOI: 10.1021/jp9941716

Infrared Observations of the Response of NaCl, MgCl2, NH4HSO4, and NH4NO3 Aerosols to Changes in Relative Humidity from 298 to 238 K D. J. Cziczo and J. P. D. Abbatt pp 2038–2047 DOI: 10.1021/jp9931408

Identification of BrONO as the Major Product in the Gas-Phase Reaction of Br with NO2 John J. OrlandoJames B. Burkholder pp 2048–2053 DOI: 10.1021/jp993713g

The Structure of the 2-Norbornyl Cation:  The π-Complex and Beyond, Nick H. Werstiuk and Heidi M. Muchall pp 2054–2060 DOI: 10.1021/jp992043b Supporting Info

Theoretical Considerations in the NH2 + NO Reaction James A. MillerStephen J. Klippenstein pp 2061–2069 DOI: 10.1021/jp992836y

Density Functional Calculations of g-Tensors of Low-Spin Iron(I) and Iron(III) Porphyrins E. van Lenthe and A. van der AvoirdW. R. Hagen and E. J. Reijerse pp 2070–2077 DOI: 10.1021/jp992959i

Ab Initio Molecular Orbital Studies on the Chemiluminescence of 1,2-Dioxetanes Chizuko Tanaka and Jiro Tanaka pp 2078–2090 DOI: 10.1021/jp9931004

Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers:  A Valence Bond/Broken Symmetry Approach Catherine Blanchet-Boiteux and Jean-Marie Mouesca pp 2091–2097 DOI: 10.1021/jp993535r Supporting Info

A Novel Way To Design Suitable Inorganic Material from the Smectite Family for Sorption of 2,3,7,8-Tetrachlorinated Dibenzo-p-dioxin Abhijit Chatterjee, Takashi Iwasaki, and Takeo Ebina pp 2098–2104 DOI: 10.1021/jp9936704

Theoretical Study of the Electronic States of AlS, AlS+ and AlS- M. Guichemerre and G. Chambaud pp 2105–2111 DOI: 10.1021/jp993701v

Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H2O Complex:  A Comparison with RHF and MP2 Methods and with Experimental Data Ahmed Dkhissi, Ludwik Adamowicz, and Guido Maes pp 2112–2119 DOI: 10.1021/jp9938056

Vibrational Dynamics of Histamine Monocation in Solution:  an Experimental (FT-IR, FT-Raman) and Theoretical (SCRF-DFT) Study J. A. Collado, I. Tuñón, E. Silla, and F. J. Ramírez pp 2120–2131 DOI: 10.1021/jp994084d

Hydrogen Bonding in Methyl-Substituted Pyridine−Water Complexes:  A Theoretical Study Imre PápaiGábor Jancsó pp 2132–2137 DOI: 10.1021/jp994094e Supporting Info

A Parametrized Valence-Bond Study of the Origin of the Long, Weak N−N Bond of asym-N2O3 Richard D. Harcourt and P. Peter Wolynec pp 2138–2143 DOI: 10.1021/jp9938314

The Shapes of Molecules by Millimetre-Wave Spectroscopy:  2-Phenylethanol Peter D. Godfrey, Robert N. Jorissen, and Ronald D. Brown: p 2144 DOI: 10.1021/jp000308c

An Oregonator-Class Model for Photoinduced Behavior in the Ru(bpy)32+-Catalyzed Belousov−Zhabotinsky Reaction Takashi Amemiya, Takao Ohmori, and Tomohiko Yamaguchi: p 2144 DOI: 10.1021/jp0004819

A Parametrized Valence-Bond Study of the Origin of the Long, Weak N−N Bond of asym-N2O3 Richard D. Harcourt and P. Peter Wolynec: p 2144 DOI: 10.1021/jp000565h

Issue 11

Tribute to William Andrew Goddard III pp 2145–2146 DOI: 10.1021/jp000180z

William A. Goddard IIICritical Points and Random Events That Shaped the Early Career of William A. Goddard III pp 2147–2150 DOI: 10.1021/jp000181r

List of Colleagues of William A. Goddard III pp 2151–2153 DOI: 10.1021/jp000182j

Publications of William A. Goddard III pp 2154–2167 DOI: 10.1021/jp000183b

Bond Additivity Corrections for Quantum Chemistry Methods Carl F. Melius and Mark D. Allendorf pp 2168–2177 DOI: 10.1021/jp9914370

A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method Jiabo Li, Tianhai Zhu, Christopher J. Cramer, and Donald G. Truhlar pp 2178–2182 DOI: 10.1021/jp991858h Supporting Info

A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit George A. PeterssonMichael J. Frisch pp 2183–2190 DOI: 10.1021/jp991947u

Predicting Unexpected Chemical Reactions by Isopotential Searching Karl K. Irikura and Russell D. Johnson, III pp 2191–2194 DOI: 10.1021/jp992557a

Remarkably Simple Relationship Connecting the Calculated Geometries of Isomolecular States of Three Different Multiplicities Wojciech Grochala, Andreas C. Albrecht, and Roald Hoffmann pp 2195–2203 DOI: 10.1021/jp9932214

Additivity and Transferability of Atomic Contributions to Molecular Second Dipole Hyperpolarizabilities Tie ZhouClifford E. Dykstra pp 2204–2210 DOI: 10.1021/jp9925886

A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann Paul W. Ayers and Robert G. Parr pp 2211–2220 DOI: 10.1021/jp9935079

Correlation Analysis of Chemical Bonds (CACB) II:  Quantum Mechanical Operators for Classical Chemical Concepts Terumasa YamasakiDaniel T. Mainz and William A. Goddard, III pp 2221–2229 DOI: 10.1021/jp9942320

Solvation of Li+ by Acetone, THF, and Diethyl Ether in the Gas Phase and the Ion−Molecule Association Mechanism Russell L. Jarek, Terrence D. Miles, Michelle L. Trester, Stephen C. Denson, and Seung Koo Shin pp 2230–2237 DOI: 10.1021/jp9908193

An Absolute Sodium Cation Affinity Scale:  Threshold Collision-Induced Dissociation Experiments and ab Initio Theory P. B. ArmentroutM. T. Rodgers pp 2238–2247 DOI: 10.1021/jp991716n Supporting Info

Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+ and Ni Atoms:  Implications for Gas Mask Filters Eyal Fattal and Emily A. Carter pp 2248–2252 DOI: 10.1021/jp992964m

A Theoretical Study of the Reaction Paths for Cobalt Cation + Propane Dmitri G. Fedorov and Mark S. Gordon pp 2253–2260 DOI: 10.1021/jp9932766

The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III pp 2261–2272 DOI: 10.1021/jp9936953 Supporting Info

The Electron Affinities of C3O and C4O Jonathan C. Rienstra-Kiracofe, G. Barney Ellison, Brian C. Hoffman, and Henry F. Schaefer III pp 2273–2280 DOI: 10.1021/jp9918104

The Scalar Relativistic Contribution to the Atomization Energies of CF, CF4, and SiF4 Charles W. Bauschlicher, Jr. pp 2281–2283 DOI: 10.1021/jp992077j

Ab Initio Study of XH2+ (X = B, Al, and Ga) Isomers Golam Rasul, G. K. Surya Prakash, and George. A. Olah pp 2284–2286 DOI: 10.1021/jp992213k

Ab Initio Characterization of the HCOx (x = −1, 0, +1) Species:  Structures, Vibrational Frequencies, CH Bond Dissociation Energies, and HCO Ionization Potential and Electron Affinity Tanja van Mourik and Thom H. Dunning, Jr.Kirk A. Peterson pp 2287–2293 DOI: 10.1021/jp9925583

On the Vertical and Adiabatic Excitation Energies of the 21Ag State of trans-1,3-Butadiene Jason Lappe and Robert J. Cave pp 2294–2300 DOI: 10.1021/jp992518z

Potential Energy Surface of the à State of NH2 and the Role of Excited States in the N(2D) + H2 Reaction Lisa A. Pederson and George C. SchatzTimothy Hollebeek, Tak-San Ho, and Herschel RabitzLawrence B. Harding pp 2301–2307 DOI: 10.1021/jp9924575

Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest 3A‘ and 3A‘ ‘ Electronically Adiabatic States of O(3P) + H2 Stephanie Rogers, Desheng Wang, and Aron KuppermannStephen Walch pp 2308–2325 DOI: 10.1021/jp992985g

The Molecular Structure and Ionization Potential of Si2:  The Role of the Excited States in the Photoionization of Si2 David A. Dixon and David FellerKirk A. PetersonJames L. Gole pp 2326–2332 DOI: 10.1021/jp992078b

Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics Emily A. A. Jarvis, Eyal Fattal, Antonio J. R. da Silva, and Emily A. Carter pp 2333–2340 DOI: 10.1021/jp9919866

Configuration Interaction between Covalent and Ionic States in the Quantal and Semiclassical Limits with Application to Coherent and Hopping Charge Migration F. RemacleR. D. Levine pp 2341–2350 DOI: 10.1021/jp992924i

A Summary of “A Direct Transition State Theory Based Study of Methyl Radical Recombination Kinetics” Stephen J. KlippensteinLawrence B. Harding pp 2351–2354 DOI: 10.1021/jp000120t

Variational Calculations of Rotational−Vibrational Energies of CH4 and Isotopomers Using an Adjusted ab Initio Potential Stuart Carter and Joel M. Bowman pp 2355–2361 DOI: 10.1021/jp991723b

Calculation of the Ionization Potentials and Electron Affinities of Bacteriochlorophyll and Bacteriopheophytin via ab Initio Quantum Chemistry Joseph Crystal and Richard A. Friesner pp 2362–2366 DOI: 10.1021/jp991318k

Ab Initio Study of Coupled Electron Transfer/Proton Transfer in Cytochrome c Oxidase Dana B. Moore and Todd J. Martínez pp 2367–2374 DOI: 10.1021/jp992559v

Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations Nagarajan Vaidehi and William A. Goddard, III pp 2375–2383 DOI: 10.1021/jp991985d

Solvation of the Hydroxide Anion:  A Combined DFT and Molecular Dynamics Study Dongqing Wei, E. I. Proynov, A. Milet, and D. R. Salahub pp 2384–2395 DOI: 10.1021/jp992540s

Excited-State Dynamics in Polar Solvents of Push−Pull Polyenes Designed for Nonlinear Optics Pascal Plaza, Damien Laage, and Monique M. MartinValérie Alain and Mireille Blanchard-DesceWard H. Thompson and James T. Hynes pp 2396–2401 DOI: 10.1021/jp992282z

Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids Clarissa O. Silva, Edilson C. da Silva, and Marco Antonio Chaer Nascimento pp 2402–2409 DOI: 10.1021/jp992103d

The Structure of Water in Crystalline Aluminophosphates:  Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling Peter-Paul Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, Robert A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III pp 2410–2422 DOI: 10.1021/jp990817i

Computational Studies of Cobalt-Substituted Aluminophosphates Neil J. Henson, P. Jeffrey Hay, and Antonio Redondo pp 2423–2431 DOI: 10.1021/jp991798f

The NMR of High Temperature Superconductors without Antiferromagnetic Spin Fluctuations Jamil Tahir-Kheli pp 2432–2437 DOI: 10.1021/jp990815y

Importance of Static Correlation in the Band Structure of High-Temperature Superconductors Jason K. Perry pp 2438–2444 DOI: 10.1021/jp990816q

Localized-Density-Matrix Method and Its Application to Carbon Nanotubes WanZhen Liang, Satoshi Yokojima, DongHao Zhou, and GuanHua Chen pp 2445–2453 DOI: 10.1021/jp990818a

Growth of Large-Diameter Single-Walled Carbon Nanotubes Ching-Hwa Kiang pp 2454–2456 DOI: 10.1021/jp991451c

A Theoretical Study of the Structure and Thermochemistry of 1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface Collin Mui and Stacey F. BentCharles B. Musgrave pp 2457–2462 DOI: 10.1021/jp991797n

Single-Molecule Chemistry and Vibrational Spectroscopy:  Pyridine and Benzene on Cu(001) L. J. Lauhon and W. Ho pp 2463–2467 DOI: 10.1021/jp991768c

Activation of Small Alkanes in Ga-Exchanged Zeolites:  A Quantum Chemical Study of Ethane Dehydrogenation M. V. Frash and R. A. van Santen pp 2468–2475 DOI: 10.1021/jp993414r Supporting Info

Transition State for β-Elimination of Hydrogen from Alkoxy Groups on Metal Surfaces Andrew J. Gellman, Mark T. Buelow, and Shane C. StreetThomas Hellman Morton pp 2476–2485 DOI: 10.1021/jp993474x

Influence of Alloyed Sn on Adsorption and Reaction of NO on Pt(100) Surfaces Chameli Panja and Bruce E. Koel pp 2486–2497 DOI: 10.1021/jp993495r

Solvent Effects on the Secondary Structures of Proteins Changmoon Park, Matt J. Carlson, and William A. Goddard, III pp 2498–2503 DOI: 10.1021/jp9911189 Supporting Info

Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, and cis- and trans-Isobacteriochlorin Andreas B. J. Parusel and Abhik Ghosh pp 2504–2507 DOI: 10.1021/jp9921046

Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors Yanhua Zhou, Shaoyi Jiang, Tahir Çaın, Elaine S. Yamaguchi, Rawls Frazier, Andrew Ho, Yongchun Tang, and William A. Goddard, III pp 2508–2524 DOI: 10.1021/jp9908146

Ab Initio Studies of Coupled Electron Transfer/Proton Transfer in Cytochrome c Oxidase Dana B. Moore and Todd J. Martínez: p 2525 DOI: 10.1021/jp0003048

The Structure of Water in Crystalline Aluminophosphates:  Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling Peter-Paul Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, Robert A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III: p 2525 DOI: 10.1021/jp000580m

Issue 12

Dynamics of the Charge-Transfer-to-Solvent States in I-(Xe)n Clusters Martin T. Zanni, Christian Frischkorn, Alison V. Davis, and Daniel M. Neumark pp 2527–2530 DOI: 10.1021/jp9943171

Aspects of Photoinduced Molecular Three-Body Decay Christof Maul and Karl-Heinz Gericke pp 2531–2541 DOI: 10.1021/jp992756u

Twisted Intramolecular Charge Transfer of 2-(4‘-N,N-Dimethylaminophenyl)pyrido[3,4-d]imidazole in Cyclodextrins:  Effect of pH G. Krishnamoorthy and S. K. Dogra pp 2542–2551 DOI: 10.1021/jp992792t

Femtosecond Dynamics of the Methane−Methanol and Benzene−Phenol Conversions by an Iron−Oxo Species Kazunari Yoshizawa, Yoshihito Shiota, Yoshihisa Kagawa, and Tokio Yamabe pp 2552–2561 DOI: 10.1021/jp992464t Supporting Info

Infrared and ab Initio Study of the Chloride−Ammonia Anion Complex P. S. Weiser, D. A. Wild, P. P. Wolynec, and E. J. Bieske pp 2562–2566 DOI: 10.1021/jp992863o

Collisional Energy Transfer of NO D 2Σ+ (v‘ = 0) and A 2Σ+ (v‘ = 4) by O2, N2, Ar, and NO Jorge Luque and David R. Crosley pp 2567–2572 DOI: 10.1021/jp993159a

Oxygen Diffusion in Glassy Polymer Films:  Effects of Other Gases and Changes in Pressure Lars Poulsen and Peter R. Ogilby pp 2573–2580 DOI: 10.1021/jp993449r

Matrix Effect on Hydrogen Atom Tunneling:  Comparison between Hydrogen Addition and Abstraction Tsuneki Ichikawa, Takeshi Takahashi, Hitoshi Koizumi, and Tomoya Takada pp 2581–2586 DOI: 10.1021/jp9936291

13C-Selective Infrared Multiple Photon Decomposition of β-Propiolactone, β-Butyrolactone, and Diketene with a CO2 TEA Laser Kyoko Sugita, Yoshiki Miyamoto, and Shigeyoshi AraiShizuma KuribayashiTetsuro MajimaShunzo Yamamoto pp 2587–2590 DOI: 10.1021/jp9936547

Guest Molecular Motion of [N(CH3)4][Cd3(CN)7] Benzene, Toluene, and Ethylbenzene Clathrates As Studied by 2H NMR Shin-ichi NishikioriTakafumi KitazawaChong-Hyeak KimToschitake Iwamoto pp 2591–2598 DOI: 10.1021/jp9926286

Experimental and Theoretical Analysis of the Vibrational Spectra and Theoretical Study of the Structures of 3,6-Dichloropyridazine and 3,4,5-Trichloropyridazine J. Vázquez, J. J. López González, F. Márquez, G. Pongor, and James E. Boggs pp 2599–2612 DOI: 10.1021/jp9932160

Ab Initio Study of Peroxyacetic Nitric Anhydride and Peroxyacetyl Radical:  Characteristic Infrared Band of Peroxyacetyl Radical Byung Jin Mhin and Won Young ChangJin Yong Lee and Kwang S. Kim pp 2613–2617 DOI: 10.1021/jp993396d

Reactions of Laser-Ablated Cu with NO:  Infrared Spectra and Density Functional Calculations of CuNO+, CuNO, Cu(NO)2, and Cu(NO)2- in Solid Neon and Argon Mingfei Zhou and Lester Andrews pp 2618–2625 DOI: 10.1021/jp993516h

A Spectroscopic Study of Solvent Reorganization Energy:  Dependence on Temperature, Charge Transfer Distance, and the Type of Solute−Solvent Interactions Peter Vath and Matthew B. Zimmt pp 2626–2633 DOI: 10.1021/jp993667k Supporting Info

Quadricyclane Radical Cation Q+: Formation and Isomerization in Liquid Methylcyclohexane Rolf E. Bühler and Murat A. Quadir pp 2634–2640 DOI: 10.1021/jp993707k

Cationization Effect on the Molecular Weight Distribution of an Ethoxylated Polymer:  A Combined Theoretical and Time-of-Flight Secondary Ion Mass Spectroscopic Study Hansong Cheng, Paula A. Cornelio Clark, and Scott D. HantonPaul Kung pp 2641–2647 DOI: 10.1021/jp9937297

Experimental Verification of Theoretically Calculated Transition Barriers of the Reactions in a Gaseous Selective Oxidation of CH4−O2−NO2 Kenji Tabata, Yonghong Teng, Yoichi Yamaguchi, Hiroaki Sakurai, and Eiji Suzuki pp 2648–2654 DOI: 10.1021/jp9926239

Heterogeneous Interactions of NO2 with Aqueous Surfaces J. L. Cheung, Y. Q. Li, J. Boniface, Q. Shi, and P. DavidovitsD. R. Worsnop, J. T. Jayne, and C. E. Kolb pp 2655–2662 DOI: 10.1021/jp992929f

Unusual Temperature Dependence of Excited State Proton Transfer Rates in Alcohols Boiko Cohen and Dan Huppert pp 2663–2667 DOI: 10.1021/jp9932416

Models for Quantum Effects in Electron Transfer:  Co(Cp)2+|V(CO)6- Kenneth G. Spears and Hairong Shang pp 2668–2680 DOI: 10.1021/jp993405i

Dynamics of Argon Collisions with Water Ice:  Molecular Beam Experiments and Molecular Dynamics Simulations Patrik U. Andersson, Mats B. Någård, Kim Bolton, Marcus Svanberg, and Jan B. C. Pettersson pp 2681–2688 DOI: 10.1021/jp9935440

Random Chiral Asymmetry Generation by Chiral Autocatalysis in a Far-from-Equilibrium Reaction System Kouichi Asakura, Akihito Ikumo, Kazuyuki Kurihara, and Shuichi OsanaiDilip K. Kondepudi pp 2689–2694 DOI: 10.1021/jp9936796

Rate Coefficients for Reaction of OH with Acetone between 202 and 395 K M. Wollenhaupt, S. A. Carl, A. Horowitz, and J. N. Crowley pp 2695–2705 DOI: 10.1021/jp993738f

Reactions of H3O+(H2O)n with Formaldehyde and Acetaldehyde Anthony J. Midey, Susan T. Arnold, and A. A. Viggiano pp 2706–2709 DOI: 10.1021/jp993797t

EPR Kinetic Evidence for Radical Intermediacy in the Oxidation of Secondary Amines to Nitrones by [Wo(O2)2OCOC5H4N]-[Bu4N+] F. P. Ballistreri, R. Bianchini, C. Pinzino, G. A. Tomaselli, and R. M. Toscano pp 2710–2715 DOI: 10.1021/jp9940598

Local Structure of Phosphate/Amine Polyion Complexes in Phospholipid/Polypeptide Mixtures by Solid State NMR and ab Initio Chemical Shielding Calculation Naoki Asakawa, Daisuke Sato, Minoru Sakurai, and Yoshio Inoue pp 2716–2723 DOI: 10.1021/jp9917695

A First-Principles Study of the Structure and Dynamics of C8H8, Si8H8, and Ge8H8 Molecules Ç. Kılıç, T. Yildirim, H. Mehrez, and S. Ciraci pp 2724–2728 DOI: 10.1021/jp992705x

Ab Initio Calculations on Reactions of CHF3 with Its Fragments Yasuharu Okamoto and Mutsumi Tomonari pp 2729–2733 DOI: 10.1021/jp993134b

Structures, Vibrational Frequencies, and Normal Modes of Substituted Azo Dyes:  Infrared, Raman, and Density Functional Calculations Nandita Biswas and Siva Umapathy pp 2734–2745 DOI: 10.1021/jp9929263 Supporting Info

Generalized Simulated Annealing Studies on Structures and Properties of Nin (n = 2−55) Clusters Y. Xiang, D. Y. Sun, and X. G. Gong pp 2746–2751 DOI: 10.1021/jp992923q

Linear Free Energy Relationships for Polyhalogenated Alkane Transformation by Electron-Transfer Mediators in Model Aqueous Systems Judith A. Perlinger and Raghuraman VenkatapathyJames F. Harrison pp 2752–2763 DOI: 10.1021/jp993273t Supporting Info

Ab initio Based Configuration Interaction Study of the Electronic States of InP Biswabrata Manna, Antara Dutta, and Kalyan Kumar Das pp 2764–2771 DOI: 10.1021/jp993321+

Anharmonic Vibrational Spectroscopy of Hydrogen-Bonded Systems Directly Computed from ab Initio Potential Surfaces:  (H2O)n, n = 2, 3; Cl-(H2O)n, n = 1, 2; H+(H2O)n, n = 1, 2; H2O−CH3OH Galina M. Chaban, Joon O. Jung, and R. Benny Gerber pp 2772–2779 DOI: 10.1021/jp993391g

α-Substituted Vinyl Cations:  Stabilities and Electronic Properties Kaj van Alem and Gerrit LodderHan Zuilhof pp 2780–2787 DOI: 10.1021/jp9935743 Supporting Info

Ab Initio Calculations of Spin−Spin Coupling Constants in Anhydrodeoxythymidines Jiří Czernek, Jan Lang, and Vladimír Sklenář pp 2788–2792 DOI: 10.1021/jp9937050

Catalytic Reactions of Living Polymers:  Density Functional Study of Reactivity of Phenol and Phenoxides with the Cyclic Tetramer of Polycarbonate P. Ballone, B. Montanari, and R. O. Jones pp 2793–2798 DOI: 10.1021/jp993734a

Theoretical Study of the Microsolvation of the Bromide Anion in Water, Methanol, and Acetonitrile:  Ion−Solvent vs Solvent−Solvent Interactions Regla Ayala, José M. Martínez, Rafael R. Pappalardo, and Enrique Sánchez Marcos pp 2799–2807 DOI: 10.1021/jp993733i

2,2‘-Bithiophene Radical Cation:  An Experimental and Computational Study Tamás Keszthelyi, Mette M.-L. Grage, Jesper F. Offersgaard, and Robert WilbrandtChristian Svendsen and O. Sonnich MortensenJesper K. Pedersen and Hans Jørgen Aa. Jensen pp 2808–2823 DOI: 10.1021/jp993913s Supporting Info

Revised and Expanded Scale of Gas-Phase Lithium Cation Basicities. An Experimental and Theoretical Study Peeter Burk, Ilmar A. Koppel, Ivar Koppel, Riho Kurg, Jean-Francois Gal, Pierre-Charles Maria, Marta Herreros, Rafael Notario, Jose-Luis M. Abboud, Frederick Anvia, and Robert W. Taft pp 2824–2833 DOI: 10.1021/jp9931399 Supporting Info

A Monte Carlo Study of Precision, Bias, Inconsistency, and Non-Gaussian Distributions in Nonlinear Least Squares Joel Tellinghuisen pp 2834–2844 DOI: 10.1021/jp993279i

Infrared Titration of Aqueous Sulfuric Acid Jean-Joseph Max, Christophe Ménichelli, and Camille Chapados pp 2845–2858 DOI: 10.1021/jp9937398

Ion Yields for Tetramethylgermane Exposed to X-Rays near the Ge K-Edge Richard A. Holroyd and Jack M. PresesT. K. Sham pp 2859–2864 DOI: 10.1021/jp993790b

Issue 13

The Equilibrium Structure of Benzene Jürgen GaussJohn F. Stanton pp 2865–2868 DOI: 10.1021/jp994408y

Solvent as Electron Donor:  Donor/Acceptor Electronic Coupling Is a Dynamical Variable Edward W. Castner, Jr.Darcy Kennedy and Robert J. Cave pp 2869–2885 DOI: 10.1021/jp9936852 Supporting Info

Radiation-Induced and Photosensitized Splitting of C5−C5‘-Linked Dihydrothymine Dimers. 2. Conformational Effects on the Reductive Splitting Mechanism Takeo Ito, Hideki Shinohara, Hiroshi Hatta, Shin-ichi Fujita, and Sei-ich Nishimoto pp 2886–2893 DOI: 10.1021/jp9939367

Raman Investigation of Uncoated and Coated Magnetic Fluids Paulo Cesar Morais, Sebastião William da Silva, Maria Aparecida Godoy Soler, and Norbert Buske pp 2894–2896 DOI: 10.1021/jp9937306

Microwave Spectrum, Conformation, Dipole Moment, and Quantum Chemical Calculations of 1-Amino-1-ethenylcyclopropane Karl-Magnus Marstokk, Armin de Meijere, Harald Møllendal, and Karsten Wagner-Gillen pp 2897–2901 DOI: 10.1021/jp993742r Supporting Info

Electrogeneration and Characterization of (C6H5CH2)2C70 Karl M. Kadish, Xiang Gao, Olga Gorelik, Eric Van Caemelbecke, Tomoyoshi Suenobu, and Shunichi Fukuzumi pp 2902–2907 DOI: 10.1021/jp993788k

Splitting of Degenerate Orbitals of Dibenzyl and Tetrabenzyl Adducts of C60:  ESR of the Radical Anions and the Rotation Barriers of Benzyl Groups Shunichi Fukuzumi, Tomoyoshi Suenobu, Xiang Gao, and Karl M. Kadish pp 2908–2913 DOI: 10.1021/jp993899j

Dynamic Interaction between Cyclodextrin and Nonelectrolytes in Aqueous Solutions by Ultrasonic Relaxation Method Sadakatsu Nishikawa and Takaho Ugawa pp 2914–2918 DOI: 10.1021/jp993677l

Long-Range Resonance Energy Transfer to [Ru(bpy)3]2+ Daniel S. Tyson, Ignacy Gryczynski, and Felix N. Castellano pp 2919–2924 DOI: 10.1021/jp994023f

Atmospheric Degradation of CF3OCF=CF2:  Kinetics and Mechanism of Its Reaction with OH Radicals and Cl Atoms M. Mashino and M. KawasakiT. J. Wallington and M. D. Hurley pp 2925–2930 DOI: 10.1021/jp9942264

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 1. CH2Br2 Florent Louis, Carlos A. Gonzalez, Robert E. Huie, and Michael J. Kurylo pp 2931–2938 DOI: 10.1021/jp991022e

Theoretical Studies on Excited States of a Phenolate Anion in the Environment of Photoactive Yellow Protein Zhi He, Charles H. Martin, Robert Birge, and Karl F. Freed pp 2939–2952 DOI: 10.1021/jp992615s

A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene:  Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes Carlos GonzalezEdward C. Lim pp 2953–2957 DOI: 10.1021/jp993642l

Potential Energy Surface of SCl3- BettyCep D. Gailbreath, Cynthia Ann Pommerening, Steven M. Bachrach, and Lee S. Sunderlin pp 2958–2961 DOI: 10.1021/jp993671w

Dual-Excitation Computer-Recursion Method of Separating Raman Scattering from Fluorescence Y. C. Chu and G. E. Walrafen pp 2962–2968 DOI: 10.1021/jp993697n

Small Closed-Form CI Expansions for Electronic g-Tensor Calculations Gerald H. Lushington pp 2969–2974 DOI: 10.1021/jp9937656

Molecular Hardness, Polarizability and Valency Variation of Formamide and Thioformamide on Internal Rotation:  A Density Functional Study Tapan K. Ghanty and Swapan K. Ghosh pp 2975–2979 DOI: 10.1021/jp993830b

An Experimental and ab Initio Study of Hypervalent LiOZn Zheng-Wen Fu, Lu−Ning Zhang, and Qi-Zong QinYi-Hua Zhang and Xiang-Kang ZengHong Cheng, Rong-Bin Huang, and Lan-Sun Zheng pp 2980–2984 DOI: 10.1021/jp993834g

Experimental 1H NMR and Computational Studies of Internal Rotation of Solvated Formamide Angela N. Taha and Nancy S. True pp 2985–2993 DOI: 10.1021/jp993915c

Covalent Anion of the Canonical Adenine−Thymine Base Pair. Ab Initio Study Ismail Al-Jihad, Johan Smets, and Ludwik Adamowicz pp 2994–2998 DOI: 10.1021/jp993975i

Spin−Orbit Configuration Interaction Calculation of the Potential Energy Curves of Iodine Oxide S. Roszak, M. Krauss, A. B. Alekseyev, H.-P. Liebermann, and R. J. Buenker pp 2999–3003 DOI: 10.1021/jp994002l

Computational Study of the Unimolecular Decomposition Pathways of Phenylperoxy Radical Michael J. Fadden, Cynthia Barckholtz, and Christopher M. Hadad pp 3004–3011 DOI: 10.1021/jp993990n Supporting Info

An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution Yirong Mo and Jiali Gao pp 3012–3020 DOI: 10.1021/jp994053i

Theoretical Study of Proton Transfer in Hypoxanthine Tautomers:  Effects of Hydration M. K. Shukla and Jerzy Leszczynski pp 3021–3027 DOI: 10.1021/jp9940912

Structures, Energetics, and Reactions of [C2H3S] Radicals and [C2H3S]+ Ions:  A Gaussian-2 ab Initio Study S.-W. ChiuKai-Chung Lau and Wai-Kee Li pp 3028–3037 DOI: 10.1021/jp9941054

Molecular and Electronic Structure of a Reduced Schiff Base Cryptand:  Characterization by X-ray Crystallography and Optical and EPR/ENDOR Spectroscopy Andrew S. Ichimura, Qingshan Xie, Lawrence P. Szajek, Julius Lema, Amy Burns, Rui H. Huang, James E. Jackson, and James L. DyeFranck Demol, Francois X. Sauvage, and Marc G. DeBacker pp 3038–3047 DOI: 10.1021/jp994149c Supporting Info

Predicting the Heats of Formation of Model Hydrocarbons up to Benzene David Feller and David A. Dixon pp 3048–3056 DOI: 10.1021/jp994340m

Phantom Activation Volumes1 Kevin A. Swiss and Raymond A. Firestone pp 3057–3063 DOI: 10.1021/jp9935900

Bistable Charge-Transfer Complex Formation of Redox-Active Organic Molecules Based on Intermolecular HOMO−LUMO Interaction Controlled by the Redox Reactions Bunji Uno, Noriko Okumura, and Kunimasa Seto pp 3064–3072 DOI: 10.1021/jp994271b

Issue 14

Acetylene at the Threshold of Isomerization Matthew P. Jacobson and Robert W. Field pp 3073–3086 DOI: 10.1021/jp992428u

Chalcone-Analogue Dyes Emitting in the Near-Infrared (NIR):  Influence of Donor−Acceptor Substitution and Cation Complexation on Their Spectroscopic Properties and X-ray Structure Knut Rurack, Julia L. Bricks, Günter Reck, Reiner Radeglia, and Ute Resch-Genger pp 3087–3109 DOI: 10.1021/jp994269k Supporting Info

Ground State of 1,6-Bridged [10] Annulenes:  Infrared and Raman Spectra and Density Functional Calculations Cristina Gellini and Pier Remigio SalviEmanuel Vogel pp 3110–3116 DOI: 10.1021/jp993849e

Kinetic Study of the Reactions of Chlorine Atoms and Cl2•- Radical Anions in Aqueous Solutions. 1. Reaction with Benzene María L. Alegre, Mariana Geronés, Janina A. Rosso, Sonia G. Bertolotti, André M. Braun, Daniel O. Mártire, and Mónica C. Gonzalez pp 3117–3125 DOI: 10.1021/jp9929768

Adsorption of Radon on Ice Surfaces B. Eichler, H. P. Zimmermann, and H. W. Gäggeler pp 3126–3131 DOI: 10.1021/jp9932158

Reactions of Urea with Cu+ in the Gas Phase:  An Experimental and Theoretical Study A. Luna, B. Amekraz, J. P. Morizur, and J. TortajadaO. Mó and M. Yáñez pp 3132–3141 DOI: 10.1021/jp9934634

Electron-Transfer Oxidation of Chlorophenols by Uranyl Ion Excited State in Aqueous Solution. Steady-State and Nanosecond Flash Photolysis Studies Mohamed Sarakha and Michèle BolteHugh D. Burrows pp 3142–3149 DOI: 10.1021/jp993676t

Heterogeneous Interaction and Reaction of HONO on Ice Films between 173 and 230 K Liang Chu, Guowang Diao, and Liang T. Chu pp 3150–3158 DOI: 10.1021/jp9937151

Statistical Ensemble Approach and Fluctuation−Dissipation Relations for Multivariable Chemical Systems Far from Equilibrium Marcel Ovidiu Vlad and John Ross pp 3159–3176 DOI: 10.1021/jp994018b

Time-Resolved Determination of the Quantum Yield of Singlet Oxygen Formation by Tetraphenylporphine under Conditions of Very Strong Quenching Reinhard Schmidt and Charles Tanielian pp 3177–3180 DOI: 10.1021/jp994057n

Existence of Diabatic Potentials and the Quantization of the Nonadiabatic Matrix Michael Baer pp 3181–3184 DOI: 10.1021/jp0000533

Molecular Electronic Excitations and the Minimum Polarizability Principle P. Fuentealba, Y. Simón-Manso, and Pratim K. Chattaraj pp 3185–3187 DOI: 10.1021/jp992973v

Energetics from Slow Infrared Multiphoton Dissociation of Biomolecules Rebecca A. Jockusch, Kolja Paech, and Evan R. Williams pp 3188–3196 DOI: 10.1021/jp993147p

Gaussian-2 and Gaussian-3 Study of the Energetics and Structures of Cl2On and Cl2On+, n = 1−7 Wai-Kee LiKai-Chung Lau and C. Y. NgH. Baumgärtel and K.-M. Weitzel pp 3197–3203 DOI: 10.1021/jp993398y

A Theoretical Study of the Potential Energy Surface and Rate Constant for an O(3P) + HO2 Reaction Osamu Setokuchi, Masaru Sato, and Sadao Matuzawa pp 3204–3210 DOI: 10.1021/jp993573a

Complexes of Hydroxyl and Hydroperoxyl Radical with Formaldehyde, Acetaldehyde, and Acetone Simone Aloisio and Joseph S. Francisco pp 3211–3224 DOI: 10.1021/jp993789c

Theoretical Study of the Structure of ZCu(NO2)(NO). A Proposed Intermediate in the NOx Decomposition by Cu−ZSM-5 Xavier Solans-Monfort, Vicenç Branchadell, and Mariona Sodupe pp 3225–3230 DOI: 10.1021/jp993798l

Influence of Protonation on Internal Rotation of Dimethyl Ether Vojislava Pophristic and Lionel Goodman pp 3231–3238 DOI: 10.1021/jp994359p

Structures, Vibrational Spectra, and Relative Energetics of CH3BrO3 Isomers Sujata Guha and Joseph S. Francisco pp 3239–3245 DOI: 10.1021/jp993964p

Binding Energies of Gas-Phase Metal Ions with Pyrrole:  Experimental and Quantum Chemical Results Alexei Gapeev, Chia-Ning Yang, Stephen J. Klippenstein, and Robert C. Dunbar pp 3246–3256 DOI: 10.1021/jp992627d

Comment on “The Effect of Rapidness of Flow Rate Changes on the Bistable Experiments:  The Chlorite/Iodide Reaction”  Arun K. Dutt pp 3257–3258 DOI: 10.1021/jp994489y

A Photoelectron-Photoion Coincidence Study of the ICH2CN Ion Dissociation:  Thermochemistry of •CH2CN, +CH2CN, and ICH2CN Rick D. Lafleur, Balint Szatary, and Tomas Baer: p 3259 DOI: 10.1021/jp0004009

Issue 15

Formation and Anomalous Behavior of Aminonaphthalene−Cinnamonitrile Exciplexes Frederick D. Lewis and James L. HouglandShiraz A. Markarian pp 3261–3268 DOI: 10.1021/jp9933828

Structural Isomerization and Molecular Motions of Liquid n-Alkanes. Ultrasonic and High-Frequency Shear Viscosity Relaxation R. Behrends and U. Kaatze pp 3269–3275 DOI: 10.1021/jp994015z

Computer Simulation of Proton Transfers of Small Acids in Water S. R. Billeter and W. F. van Gunsteren pp 3276–3286 DOI: 10.1021/jp994127q

Ultrafast Energy Relaxation Dynamics of Directly Linked Porphyrin Arrays Hyun Sun Cho, Nam Woong Song, Yong Hee Kim, Sae Chae Jeoung, Sangjoon Hahn, and Dongho KimSeong Keun KimNaoya Yoshida and Atsuhiro Osuka pp 3287–3298 DOI: 10.1021/jp9942623 Supporting Info

Theoretical Study of [Na(H2O)n]- (n = 1−4) Clusters:  Geometries, Vertical Detachment Energies, and IR Spectra Kenro Hashimoto, Tetsuya Kamimoto, and Kota Daigoku pp 3299–3307 DOI: 10.1021/jp992525n Supporting Info

Neutral Tantalum−Carbide Clusters:  A Multiphoton Ionization and Density Functional Theory Study Michael W. Heaven, Gerarda M. Stewart, Mark A. Buntine, and Gregory F. Metha pp 3308–3316 DOI: 10.1021/jp993489v

Na2O and Na2O+:  Thermodynamics and Low-Lying Electronic States Pavel SoldánEdmond P. F. LeeStuart D. Gamblin and Timothy G. Wright pp 3317–3325 DOI: 10.1021/jp994350n

Extracting Residual NMR Coupling Constants From Electrically Aligned Liquids Scott A. Riley and Matthew P. Augustine pp 3326–3331 DOI: 10.1021/jp000052a

KrF Excimer Laser-induced Ozone Formation in Supercritical Carbon Dioxide Junichiro Otomo, Yoshito Oshima, Akinori Takami, and Seiichiro Koda pp 3332–3340 DOI: 10.1021/jp9935485

Gas-Phase Nuclear Magnetic Resonance Study of Berry Pseudorotation of SF4. Comparison of Experimental and Calculated Kinetic Parameters and Falloff Kinetics Angela N. Taha, Nancy S. True, Clifford B. LeMaster, Carole L. LeMaster, and Susan M. Neugebauer-Crawford pp 3341–3348 DOI: 10.1021/jp993991f

Photoionization Yield vs Energy in H2O and D2O David M. Bartels and Robert A. Crowell pp 3349–3355 DOI: 10.1021/jp9941460

Kinetics of the Reaction of Propargyl Radical with Nitric Oxide John D. DeSain, P. Y. Hung, Robert I. Thompson, Graham P. Glass, Gustavo Scuseria, and R. F. Curl pp 3356–3363 DOI: 10.1021/jp994227w

Structure and Stability of Boron Nitrides:  Isomers of B12N12 Douglas L. Strout pp 3364–3366 DOI: 10.1021/jp994129a

Conformers of n-Si6Me14:  Ab Initio, Molecular Mechanics, and Additive Increment Methods Carl-Henrik Ottosson and Josef Michl pp 3367–3380 DOI: 10.1021/jp994054a Supporting Info

Ab Initio Study of Lowest-Energy Conformers of Lewis X (Lex) Trisaccharide Gábor I. CsonkaCarlos P. SosaImre G. Csizmadia pp 3381–3390 DOI: 10.1021/jp9935034

Spectroscopic Studies of 12-Oxo-5(12H)-naphthacenylidene and 7H-Benz[de]anthracen-7-ylidene in Shpolskii Matrixes at 5 K M. Aloshyna and B. KozankiewiczChristopher M. Hadad, John R. Snoonian, and Matthew S. Platz pp 3391–3397 DOI: 10.1021/jp994183r Supporting Info

A Theoretical Study of Hydroxycarbene as a Model for the Homolysis of Oxy- and Dioxycarbenes Darren L. Reid, Jesús Hernández-Trujillo, and John Warkentin pp 3398–3405 DOI: 10.1021/jp9941965

Nitrosodifluoroamine, F2N2O, Margaret-Jane Crawford, Richard D. Harcourt, and Thomas M. Klapötke pp 3406–3409 DOI: 10.1021/jp994240g

Nitrogen-15 NMR Study of Solid Cobaloximes Containing 15N-Labeled Pyridine and Aniline Robert W. Schurko and Roderick E. Wasylishen pp 3410–3420 DOI: 10.1021/jp994254m

Force Field Parametrization for Gadolinium Complexes Based on ab Initio Potential Energy Surface Calculations Alessandra Villa, Ugo Cosentino, and Demetrio PiteaGiorgio MoroAlessandro Maiocchi pp 3421–3429 DOI: 10.1021/jp000121l

Issue 16

A Brief Scientific Biography pp 3431–3434 DOI: 10.1021/jp993878p

Research Collaborators of Marilyn E. Jacox pp 3435–3440 DOI: 10.1021/jp993879h

Infrared Evidence for the Existence of the (HCl)*(H2SO4) Complex Trapped in Argon at 5 K Aharon Givan, Aharon Loewenschuss, and Claus J. Nielsen pp 3441–3445 DOI: 10.1021/jp9926241

Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Nitric Oxide. Infrared Spectra of the NLnO Molecules in Solid Argon Stephen P. Willson and Lester AndrewsMatthew Neurock pp 3446–3456 DOI: 10.1021/jp992727j

Infrared Spectra and Density Functional Calculations of MO2, MO3, (O2)MO2, MO4, MO2- (M = Re, Ru, Os) and ReO3-, ReO4- in Solid Neon and Argon Mingfei Zhou, Angelo Citra, Binyong Liang, and Lester Andrews pp 3457–3465 DOI: 10.1021/jp993026p

A Stable Ketene−Pyridine Prereactive Intermediate:  Experimental and Theoretical Identifications of the C3O2···Pyridine Complex Isabelle Couturier-Tamburelli, Jean-Pierre Aycard, Ming Wah Wong, and Curt Wentrup pp 3466–3471 DOI: 10.1021/jp9930548

Infrared Spectrum of Matrix-Isolated CO and CO Photoproduct from OCS Photolysis David T. Anderson and John S. Winn pp 3472–3480 DOI: 10.1021/jp993126v

Matrix Isolation Investigation of the Interaction of SiH4 with NH3 and (CH3)3N Daniel R. Meininger and Bruce S. Ault pp 3481–3486 DOI: 10.1021/jp9931253

Isomerization and Fragmentation Products of CH2Cl2 and Other Dihalomethanes in Rare-Gas Matrices:  An Electron Bombardment Matrix-Isolation FTIR Spectroscopic Study Travis D. Fridgen, Xiaokui K. Zhang, J. Mark Parnis, and Raymond E. March pp 3487–3497 DOI: 10.1021/jp993162u

Conversion of SO2 to SO3 by In Situ Photolysis of SO2 and O3 Mixtures Isolated in Argon Matrixes:  Isotopic Effects H. Chaabouni, L. Schriver-Mazzuoli, and A. Schriver pp 3498–3507 DOI: 10.1021/jp993164e

Resonant Raman, Hot, and Cold Luminescence of Iodine in Rare Gas Matrixes J. Almy, K. Kizer, R. Zadoyan, and V. A. Apkarian pp 3508–3520 DOI: 10.1021/jp993238m

Rotationally Resolved Spectra of Isovalent NbCr and VCr Shane M. Sickafoose, Jon D. Langenberg, and Michael D. Morse pp 3521–3527 DOI: 10.1021/jp993281+

Matrix-Isolation ESR Studies of the Various Isotopomers of the CH3Zn and ZnH Radicals:  Comparisons with ab Initio Theoretical Calculations Allan J. McKinley and Emmanuel KarakyriakosLon B. Knight, Jr., Robert Babb, and Aaron Williams pp 3528–3536 DOI: 10.1021/jp993358u

Temperature-Dependent Magnetic Circular Dichroism of Lutetium Bisphthalocyanine Cara L. Dunford and Bryce E. WilliamsonElmars Krausz pp 3537–3543 DOI: 10.1021/jp993497b

Spectroscopic Characterization of Matrix-Isolated Phenylcarbene and Cycloheptatetraene Stephan Matzinger and Thomas Bally pp 3544–3552 DOI: 10.1021/jp993496j Supporting Info

Simulation of Atomic Cadmium Spectroscopy in Rare Gas Solids Using Pair Potentials Brendan Healy and John G. McCaffrey pp 3553–3562 DOI: 10.1021/jp993557d

Hyperfine Structure in N via Electron Spin Resonance at 4 K H. A. Weimer, R. J. Van Zee, J. T. Graham, and W. Weltner, Jr. pp 3563–3565 DOI: 10.1021/jp993575v

A Study of the Products of the Reaction of Phosphorus and Dioxygen Charles W. Bauschlicher, Jr.Mingfei Zhou and Lester Andrews pp 3566–3571 DOI: 10.1021/jp993623b

Identification of Cu2(N2) and Cu2(N2)2 Complexes:  Matrix Isolation and Density Functional Studies F. Elustondo and J. MascettiI. Pápai pp 3572–3578 DOI: 10.1021/jp993663f

Photochemistry of HNCO in Solid Xenon:  Photoinduced and Thermally Activated Formation of HXeNCO Mika Pettersson, Leonid Khriachtchev, Jan Lundell, Santtu Jolkkonen, and Markku Räsänen pp 3579–3583 DOI: 10.1021/jp9936751

Complexes of Linear Carbon Clusters with Water Mark Dibben, Jan Szczepanski, Christine Wehlburg, and Martin Vala pp 3584–3592 DOI: 10.1021/jp9936906

Photochemically Induced Energy Transfer II:  Spectroscopic and Photophysical Aspects of the Electronic-to-Electronic Energy Transfer in Geminate van der Waals Complexes Robert Wagner, Frank Schouren, and Murthy S. Gudipati pp 3593–3602 DOI: 10.1021/jp993737n

3Σ- and à 3Π Electronic States of Ketenylidene (CCO):  Analysis of the Renner Effect in the Upper State Shawn T. Brown, Yukio Yamaguchi, and Henry F. Schaefer, III pp 3603–3612 DOI: 10.1021/jp9937712

Production and Infrared Absorption Spectrum of ClSO2 in Matrices Mohammed Bahou, Shih-Fung Chen, and Yuan-Pern Lee pp 3613–3619 DOI: 10.1021/jp993792w Supporting Info

Spectroscopy and Dynamics of Al Atoms Solvated in Superfluid Helium Nanodroplets James H. Reho, Udo Merker, Matthew R. Radcliff, Kevin K. Lehmann, and Giacinto Scoles pp 3620–3626 DOI: 10.1021/jp9937961

Matrix-Isolation and Mass-Spectrometric Studies of the Thermolysis of [Me2N(CH2)3]GaMe2. Characterization of the Monomeric Organogallanes Me2GaH, MeGaH2, and MeGa Jens Müller, Henning Sternkicker, Ulf Bergmann, and Burak Atakan pp 3627–3634 DOI: 10.1021/jp9937914

UV-Photolysis of HI···CO2 Complexes in Solid Parahydrogen:  Formation of CO and H2O Mizuho Fushitani, Tadamasa Shida, Takamasa Momose, and Markku Räsänen pp 3635–3641 DOI: 10.1021/jp9938462

Thermal and Photolytic Reactions of Gallium and Indium Atoms (M) and Their Dimers M2 with Carbon Monoxide in Low-Temperature Matrices:  Formation of Terminal, Bridged, and Ionic Carbonyl Derivatives Hans-Jörg Himmel, Anthony J. Downs, Jennifer C. Green, and Tim M. Greene pp 3642–3654 DOI: 10.1021/jp9938359

Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring D. M. Hudgins, C. W. Bauschlicher, Jr., and L. J. AllamandolaJ. C. Fetzer pp 3655–3669 DOI: 10.1021/jp993940i

A Matrix-Isolation Spectroscopic and Theoretical Investigation of Tris(8-hydroxyquinolinato)aluminum(III) and Tris(4-methyl-8-hydroxyquinolinato)aluminum(III) Gary P. Kushto, Yasuhiro Iizumi, Junji Kido, and Zakya H. Kafafi pp 3670–3680 DOI: 10.1021/jp993883t

Reaction of NH (X 3Σ-) with NO in Xenon Matrix:  Infrared Detection of the HNNO Intermediate Sandra L. Laursen, Alice E. Delia, and Kwasi Mitchell pp 3681–3692 DOI: 10.1021/jp993854i Supporting Info

Decay Kinetics of N(2P or 2D) + N2(X1Σg+, v‘ ‘) in Low Temperature Solid Nitrogen Kenji Takizawa, Akinori Takami, and Seiichiro Koda pp 3693–3697 DOI: 10.1021/jp993850d

IR-Active Matrix-Isolated Molecules (CO and CO2) to Probe Host Crystal (N2) Quality Martin Vetter, Matthias Jordan, Alexander P. Brodyanski, and Hans J. Jodl pp 3698–3711 DOI: 10.1021/jp993845+

Fourier Transform Infrared Observation of SiCn Chains. II. The ν1(σ) Mode of Linear SiC7 in Ar at 10 K X. D. Ding, S. L. Wang, C. M. L. Rittby, and W. R. M. Graham pp 3712–3717 DOI: 10.1021/jp993855a

Magnetic Inequivalency, Electron Paramagnetic Resonance, Electronic Structure, Optimal Geometry, and Electronic Spectra of the 4,5-Bis(trifluoromethyl)-1,3,2-dithiazol-2-yl Radical† Saba M. Mattar and Alyson D. Stephens pp 3718–3732 DOI: 10.1021/jp9938720

High-Resolution Infrared Absorption Spectroscopy of C60 Molecules and Clusters in Parahydrogen Solids Norihito Sogoshi, Yoshiyasu Kato, Tomonari Wakabayashi, and Takamasa MomoseSimon Tam, Michelle E. DeRose, and Mario E. Fajardo pp 3733–3742 DOI: 10.1021/jp9938718

Optimization of Exciton-Induced Detection of Atoms at Interfaces M. Dickgiesser and N. Schwentner pp 3743–3749 DOI: 10.1021/jp9938821

Vibrational Spectra of PtCO and Pt(CO)2 Isolated in Solid Argon:  Trends in Unsaturated Group 10 Metal Carbonyl Molecules Laurent Manceron, Benoît Tremblay, and M. E. Alikhani pp 3750–3758 DOI: 10.1021/jp9938819

The Luminescence Spectra of the 8-Methoxypsoralen Excited-State Complexes and Photochemical Product in Argon, Methanol/Argon, and Water/Argon Matrices at 10 K Joseph Brownfield and Susan Collins pp 3759–3763 DOI: 10.1021/jp993880g

Matrix Infrared Spectra and ab Initio Calculations of the Nitrous Acid Complexes with Nitrogen Monoxide Zofia Mielke, Zdzisław Latajka, Adriana Olbert-Majkut, and Robert Wieczorek pp 3764–3769 DOI: 10.1021/jp993889i

Neutral Xenon Hydrides in Solid Neon and Their Intrinsic Stability Martin Lorenz, Markku Räsänen, and Vladimir E. Bondybey pp 3770–3774 DOI: 10.1021/jp993891+

Infrared Spectrum of p-Hydrogen Crystals Ionized by 3 MeV Electrons:  Cluster Ions of Hydrogen in Condensed Phase Man-Chor Chan, Mitchio Okumura, and T. Oka pp 3775–3779 DOI: 10.1021/jp993890h

UV Absorption Spectra of Intermediates Generated via Photolysis of B(N3)3, BCl(N3)2, and BCl2(N3) in Low-Temperature Argon Matrices Michael J. Travers and Julanna V. Gilbert pp 3780–3785 DOI: 10.1021/jp993939j

Molecular Dynamics Simulations of Site Geometries of Anthracene in an Argon Matrix Ruchama Fraenkel, Danielle Schweke, and Yehuda HaasFerenc Molnár, Dominik Horinek, and Bernhard Dick pp 3786–3791 DOI: 10.1021/jp993955g

Effect of Matrix Electronic Characteristics on Trapping and Degradation of Organic Radical Cations in Solid Rare Gases:  A Case Study of Methylal Radical Cation Vladimir I. Feldman, Fedor F. Sukhov, Aleksei Yu. Orlov, and Nina A. Shmakova pp 3792–3799 DOI: 10.1021/jp994012m

Electronic Structure of BCl Determined by Ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy Karl K. Irikura, Russell D. Johnson, III, and Jeffrey W. Hudgens pp 3800–3805 DOI: 10.1021/jp994011u

Ab Initio Modeled Matrix Trapping Sites, PES Asymmetry, and Automerization in the Ar/Cyclobutadiene System Richard L. Redington pp 3806–3818 DOI: 10.1021/jp9940102

Photochemistry of Butatriene − Spectroscopic Evidence for the Existence of Allenylcarbene Roman Wrobel, Wolfram Sander, Dieter Cremer, and Elfi Kraka pp 3819–3825 DOI: 10.1021/jp9940147

Calculations for XeOn (n = 2−4):  Could the Xenon Dioxide Molecule Exist? Pekka Pyykkö and Toomas Tamm pp 3826–3828 DOI: 10.1021/jp994038d

Transoid, Ortho, and Gauche Conformers of n-Si4Cl10:  Raman and Mid-IR Matrix-Isolation Spectra Robert Zink, Thomas F. Magnera, and Josef Michl pp 3829–3841 DOI: 10.1021/jp994017j

Spectroscopy and Relaxation Kinetics of Matrix-Isolated CH/D Radicals Amy Burroughs and Michael C. Heaven pp 3842–3851 DOI: 10.1021/jp994401g

Raman and Infrared Spectra of Thymine. A Matrix Isolation and DFT Study Krystyna Szczepaniak, M. Martin Szczesniak, and Willis B. Person pp 3852–3863 DOI: 10.1021/jp994410p

Issue 17

13C NMR Patterns of Odd-Numbered C119 Fullerenes T. Heine, F. Zerbetto, G. Seifert, and P. W. Fowler pp 3865–3868 DOI: 10.1021/jp9940349 Supporting Info

Pressure Shift Mechanisms of Spectral Holes in the Optical Spectra of Dyes in Polymer Host Matrices1 Indrek Renge pp 3869–3877 DOI: 10.1021/jp9931206

Effect of Addition Pattern on the Electrochemical and Spectroscopic Properties of Neutral and Reduced 1,2- and 1,4-(C6H5CH2)2C60 Isomers Karl M. Kadish, Xiang Gao, Eric Van Caemelbecke, Tomoyoshi Suenobu, and Shunichi Fukuzumi pp 3878–3883 DOI: 10.1021/jp993708c

Photoinduced Hydrogen Atom Transfer in Salicylic Acid Derivatives Used as Matrix-Assisted Laser Desorption/Ionization (MALDI) Matrices Hans-Christian Lüdemann, Franz Hillenkamp, and Robert W. Redmond pp 3884–3893 DOI: 10.1021/jp9939470

Relaxation Processes of Translationally Hot O(1D) by Collisions with O2 Nori Taniguchi, Kouichi Hirai, Kenshi Takahashi, and Yutaka Matsumi pp 3894–3899 DOI: 10.1021/jp994291d

Phototautomeric Equilibrium in the Lowest Excited Singlet State of 3-Hydroxyacridone Otto S. Wolfbeis and Christian HuberStephen G. Schulman pp 3900–3904 DOI: 10.1021/jp9927449

Reactions of Laser-Ablated Ni, Pd, and Pt Atoms with Carbon Monoxide:  Matrix Infrared Spectra and Density Functional Calculations on M(CO)n (n = 1−4), M(CO)n- (n = 1−3), and M(CO)n+ (n = 1−2), (M = Ni, Pd, Pt) Binyong Liang, Mingfei Zhou, and Lester Andrews pp 3905–3914 DOI: 10.1021/jp993646q

Reactions of Laser-Ablated Fe, Co, and Ni with NO:  Infrared Spectra and Density Functional Calculations of MNO+ and M(NO)x (M = Fe, Co, x = 1−3; M = Ni, x = 1, 2), and M(NO)x- (M = Co, Ni; x = 1, 2) Mingfei Zhou and Lester Andrews pp 3915–3925 DOI: 10.1021/jp993340j

Gas-Phase Coordination of Mg+, (c-C5H5)Mg+, and (c-C5H5)2Mg+ with Saturated Hydrocarbons Rebecca K. Milburn, Maxim V. Frash, Alan C. Hopkinson, and Diethard K. Bohme pp 3926–3932 DOI: 10.1021/jp9934533

Anharmonic Effects and Vibrational Dynamics in H-Bonded Liquids by Attenuated Total Reflectance FT-IR Spectroscopy V. Crupi, G. Maisano, D. Majolino, P. Migliardo, and V. Venuti pp 3933–3939 DOI: 10.1021/jp993900e

From 3He@C60 to 3H@C60:  Hot-Atom Incorporation of Tritium in C60 Anthony Khong, R. James Cross, and Martin Saunders pp 3940–3943 DOI: 10.1021/jp994289m

Vibrational Transition Current Density in (S)-Methyl Lactate:  Visualizing the Origin of the Methine-Stretching Vibrational Circular Dichroism Intensity Teresa B. Freedman, Eunah Lee, and Laurence A. Nafie pp 3944–3951 DOI: 10.1021/jp0005470

In-Situ Monitoring of Urethane Formation by FTIR and Raman Spectroscopy Lifeng Xu, Chi Li, and K. Y. Simon Ng pp 3952–3957 DOI: 10.1021/jp992622g

Oxygen Production in the Oscillatory Bray−Liebhafsky Reaction Peter Ševík, Katarína Kissimonová, and L'ubica Adamíková pp 3958–3963 DOI: 10.1021/jp993156y

Temperature Dependent Kinetics of the OH/HO2/O3 Chain Reaction by Time-Resolved IR Laser Absorption Spectroscopy Sergey A. Nizkorodov, Warren W. Harper, Bradley W. Blackmon, and David J. Nesbitt pp 3964–3973 DOI: 10.1021/jp9934984

Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge T. de los Arcos, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro pp 3974–3983 DOI: 10.1021/jp993958t

Hydrolysis of N2O5 on Submicron Sulfuric Acid Aerosols Mattias Hallquist, David J. Stewart, Jacob Baker, and R. Anthony Cox pp 3984–3990 DOI: 10.1021/jp9939625

Reaction of OH + NO2 + M:  A New View David M. Golden and Gregory P. Smith pp 3991–3997 DOI: 10.1021/jp9939928

Atmospheric Chemistry of Selected Hydroxycarbonyls Sara M. Aschmann, Janet Arey, and Roger Atkinson pp 3998–4003 DOI: 10.1021/jp9939874

Carbon−Hydrogen vs Carbon−Carbon Protonation in the Proton Transfer from Alkane Radical Cations to Alkane Molecules. A Study in γ-Irradiated CCl3F/Decane at 77 K Adelheid Demeyer and Jan Ceulemans pp 4004–4010 DOI: 10.1021/jp994124d

Oxidation of Aqueous Polyselenide Solutions. A Mechanistic Pulse Radiolysis Study Andreas GoldbachMarie-Louise Saboungi and J. A. JohnsonAndrew R. CookDan Meisel pp 4011–4016 DOI: 10.1021/jp994361g

Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices Nino Russo, Marirosa Toscano, André Grand, and Tzonka Mineva pp 4017–4021 DOI: 10.1021/jp991949e

p-Phenylbisphosphinidene and Its Carbene and Nitrene Analogues:  An ab Initio Study Michaela Flock, Kristine Pierloot, Minh Tho Nguyen, and Luc G. Vanquickenborne pp 4022–4029 DOI: 10.1021/jp992539t

Exploration of the Mechanism of the Activation of ClONO2 by HCl in Small Water Clusters Using Electronic Structure Methods Jonathan P. McNamara, Gary Tresadern, and Ian H. Hillier pp 4030–4044 DOI: 10.1021/jp9932261

Photodissociation of HN3 at 248 nm and Longer Wavelength:  A CASSCF Study Wei-Hai Fang pp 4045–4050 DOI: 10.1021/jp993386c

Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory James R. Rustad, David A. Dixon, James D. Kubicki, and Andrew R. Felmy pp 4051–4057 DOI: 10.1021/jp993421f

Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4) Takako KudoMark S. Gordon pp 4058–4063 DOI: 10.1021/jp993643d

Electronic Spectrum of the NpO22+ and NpO2+ Ions Spiridoula Matsika and Russell M. Pitzer pp 4064–4068 DOI: 10.1021/jp993767q

Ab Initio Study of the X- + RCOY Displacement Reactions with R = H, CH3 and X, Y = Cl, Br Chang Kon Kim, Hong Guang Li, Hai Whang Lee, Chang Kook Sohn, Young I Chun, and Ikchoon Lee pp 4069–4076 DOI: 10.1021/jp994238p Supporting Info

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly Charged Ions:  A Density Functional Survey Kenneth G. Dyall pp 4077–4083 DOI: 10.1021/jp994348w

Binding of Alkaline Earth Halide Ions MX+ to Benzene and Mesitylene Alexei Gapeev and Robert C. Dunbar pp 4084–4088 DOI: 10.1021/jp9943934

AM1/d Parameters for Molybdenum Alexander A. Voityuk and Notker Rösch pp 4089–4094 DOI: 10.1021/jp994394w

Importance of Charge Transfer and Polarization Effects for the Modeling of Uranyl−Cation Complexes Lars Hemmingsen, Patricia Amara, Eric Ansoborlo, and Martin J. Field pp 4095–4101 DOI: 10.1021/jp994395o

A Solid-State NMR and Theoretical Study of the 17O Electric Field Gradient and Chemical Shielding Tensors of the Oxonium Ion in p-Toluenesulfonic Acid Monohydrate Gang Wu, Andrea Hook, Shuan Dong, and Kazuhiko Yamada pp 4102–4107 DOI: 10.1021/jp994422a

Photochemical Reactions of Oxygen Atoms with Toluene, m-Xylene, p-Xylene, and Mesitylene:  An Infrared Matrix Isolation Investigation James K. Parker and Steven R. Davis pp 4108–4114 DOI: 10.1021/jp992832t

Kinetic and Spectroscopic Properties of Carbene−Diazirine Ylides Roland BonneauMichael T. H. Liu pp 4115–4120 DOI: 10.1021/jp993711w

New Cesium-Selective Hydrophilic Ligands:  UV Measures of Their Interactions toward Cs and Cs/Na Separation by Nanofiltration Complexation Frédéric Chitry, Stéphane Pellet-Rostaing, Laurence Nicod, Jean-Louis Gass, Jacques Foos, Alain Guy, and Marc Lemaire pp 4121–4128 DOI: 10.1021/jp994046u

Issue 18

Time-Resolved Vibrational Spectroscopy George H. Atkinson p 4129 DOI: 10.1021/jp001015m

Vibrational Spectrum of the J-625 Intermediate in the Room Temperature Bacteriorhodopsin Photocycle G. H. Atkinson, L. Ujj, and Yidong Zhou pp 4130–4139 DOI: 10.1021/jp9918306

Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine Duohai Pan, Lian C. T. Shoute, and David Lee Phillips pp 4140–4148 DOI: 10.1021/jp992196z Supporting Info

Chain Selectivity of Tyrosine Contributions to Hemoglobin Static and Time-Resolved UVRR Spectra in 13C Isotopic Hybrids Daojing Wang, Xiaojie Zhao, and Thomas G. Spiro pp 4149–4154 DOI: 10.1021/jp992423x

Vibronic Coupling through the In-Phase, C=C Stretching Mode Plays a Major Role in the 2Ag- to 1Ag- Internal Conversion of all-trans-β-Carotene Hiroyoshi NagaeMichitaka KukiJian-Ping Zhang, Tokutake Sashima, Yumiko Mukai, and Yasushi Koyama pp 4155–4166 DOI: 10.1021/jp9924833

On the Classification of the Electric Field Spectroscopies:  Application to Raman Scattering Jason C. Kirkwood, Darin J. Ulness, and A.C. Albrecht pp 4167–4173 DOI: 10.1021/jp992542c

Low-Wavenumber Vibrational Dynamics of Liquid Formamide and N-Methylformamide:  Molecular Dynamics and Instantaneous Normal Mode Analysis Hajime ToriiMitsuo Tasumi pp 4174–4181 DOI: 10.1021/jp992616k

Picosecond Transient Infrared Spectrum of 4-(Dimethylamino)benzonitrile in the Fingerprint Region Hiromi Okamoto pp 4182–4187 DOI: 10.1021/jp992657g

Picosecond Time-Resolved Study of 4-Dimethylaminobenzonitrile in Polar and Nonpolar Solvents W. M. Kwok, C. Ma, and D. PhillipsP. Matousek, A. W. Parker, and M. Towrie pp 4188–4197 DOI: 10.1021/jp9927606

Picosecond Time-Resolved Infrared Absorption Studies on the Photoexcited States of Poly(p-phenylenevinylene) Akira Sakamoto, Osamu Nakamura, Goh Yoshimoto, and Mitsuo Tasumi pp 4198–4202 DOI: 10.1021/jp9927597

Picosecond Time-Resolved Raman Study of trans-Azobenzene Tatsuya Fujino and Tahei Tahara pp 4203–4210 DOI: 10.1021/jp992757m

Strong S1−S2 Vibronic Coupling and Enhanced Third Order Hyperpolarizability in the First Excited Singlet State of Diphenylhexatriene Studied by Time-Resolved CARS W. Werncke, S. Hogiu, M. Pfeiffer, A. Lau, and A. Kummrow pp 4211–4217 DOI: 10.1021/jp992839a

Redistribution and Relaxation of Vibrational Excitation of CH-Stretching Modes in 1,1-Dichloroethylene and 1,1,1-Trichloroethane I. Hartl and W. Zinth pp 4218–4222 DOI: 10.1021/jp993033d

Ultrafast Dynamics of Polar Monosubstituted Benzene Liquids Studied by the Femtosecond Optical Kerr Effect Neil A. Smith and Stephen R. Meech pp 4223–4235 DOI: 10.1021/jp993170a

Femtochemistry of Hydrogen Bonded Complexes after Electronic Excitation in the Liquid Phase:  The Case of Coumarin 102 E. T. J. Nibbering, F. Tschirschwitz, C. Chudoba, and T. Elsaesser pp 4236–4246 DOI: 10.1021/jp9937095

Two-Dimensional Line Shapes Derived from Coherent Third-Order Nonlinear Spectroscopy Andrei Tokmakoff pp 4247–4255 DOI: 10.1021/jp993207r

Electron Injection, Recombination, and Halide Oxidation Dynamics at Dye-Sensitized Metal Oxide Interfaces Todd A. Heimer and Edwin J. HeilweilCarlo A. BignozziGerald J. Meyer pp 4256–4262 DOI: 10.1021/jp993438y

Off-Resonant Electronic and Vibrational Molecular Polarizabilities. Time-Dependent Collective-Oscillator Expansion Vladimir Chernyak and Shaul Mukamel pp 4263–4271 DOI: 10.1021/jp993475p

Ultrafast Electronic Relaxation and Hydrogen-Bond-Formation/Dissociation Dynamics of Photoexcited All-trans Retinal in Protic Solvents Shoichi Yamaguchi and Hiro-o Hamaguchi pp 4272–4279 DOI: 10.1021/jp993551o

Investigations of Coherent Vibrational Oscillations in Myoglobin Florin Rosca, Anand T. N. Kumar, Xiong Ye, Theodore Sjodin, Andrey A. Demidov, and Paul M. Champion pp 4280–4290 DOI: 10.1021/jp993617f

Ultrafast Excited-State Dynamics of Re(CO)3Cl(dcbpy) in Solution and on Nanocrystalline TiO2 and ZrO2 Thin Films Yongqiang Wang, John B. Asbury, and Tianquan Lian pp 4291–4299 DOI: 10.1021/jp9936648

An Investigation into the Reactivity of Organometallic Noble Gas Complexes:  A Time-Resolved Infrared Study in Supercritical Noble Gas and Alkane Solution at Room Temperature David C. Grills, Xue Z. Sun, Gavin I. Childs, and Michael W. George pp 4300–4307 DOI: 10.1021/jp993736v

Ultrafast Vibrational Dynamics in a Quasi-One-Dimensional System:  Femtosecond Impulsive Excitation of the PtBr(ethylenediamine) Mixed-Valence Linear Chain Complex S. L. Dexheimer and A. D. Van PeltJ. A. Brozik and B. I. Swanson pp 4308–4313 DOI: 10.1021/jp993859f

Ultrafast Infrared Spectroscopy of Vibrational States Prepared by Photoinduced Electron Transfer in (CN)5FeCNRu(NH3)5- Chengfei Wang, Brian K. Mohney, Boris B. Akhremitchev, and Gilbert C. Walker pp 4314–4320 DOI: 10.1021/jp993927y

Acoustic Vibration of Metal Films and Nanoparticles N. Del Fatti, C. Voisin, D. Christofilos, F. Vallée, and C. Flytzanis pp 4321–4326 DOI: 10.1021/jp994051y

Time-Resolved Study of Acetyl Radical in Zeolite NaY by Step-Scan FT-IR Spectroscopy Sergey Vasenkov and Heinz Frei pp 4327–4332 DOI: 10.1021/jp994366d

Proton Polarizability of Hydrogen-Bonded Network and its Role in Proton Transfer in Bacteriorhodopsin Jianping Wang and Mostafa A. El-Sayed pp 4333–4337 DOI: 10.1021/jp994460u

Redistribution and Relaxation of Vibrational Excitation of CH-Stretching Modes in 1,1-Dichloroethylene and 1,1,1-Trichloroethane I. Hartl and W. Zinth: p 4338 DOI: 10.1021/jp000835w

Issue 19

A Determination of the Bond Dissociation Energy (D0(H−SH)):  Threshold Ion-Pair Production Spectroscopy (TIPPS) of a Triatomic Molecule R. C. Shiell, X. K. Hu, Q. J. Hu, and J. W. Hepburn pp 4339–4342 DOI: 10.1021/jp000025k

Geothermal Vents and Chemical Processing:  The Infrared Spectroscopy of Hydrothermal Reactions Thomas B. Brill pp 4343–4351 DOI: 10.1021/jp993757p

The OH Product State Distribution from the Photodissociation of Hexafluoroacetylacetone Min-Chul Yoon, Young S. Choi, and Sang Kyu Kim pp 4352–4355 DOI: 10.1021/jp993848m

Studies of Double-Layer Effects at Single-Crystal Gold Electrodes. 1. The Reduction Kinetics of Hexaamminecobalt(III) Ion in Aqueous Solutions Magdaléna Hromadová and W. Ronald Fawcett pp 4356–4363 DOI: 10.1021/jp994136z

Structural and Vibrational Assignment of p-Methoxyphenethylamine Conformers Iñigo Unamuno, Jose A. Fernández, Asier Longarte, and Fernando Castaño pp 4364–4373 DOI: 10.1021/jp9943528

Electronic Spectra of the Cyclometalated Complexes M(2-thienylpyridine)2 with M = Pd, Pt:  A Theoretical Study Kristine Pierloot and Arnout CeulemansManuela Merchán and Luis Serrano-Andrés pp 4374–4382 DOI: 10.1021/jp993384s

Raman and Infrared Spectra, Conformational Stability, Normal Coordinate Analysis, Vibrational Assignment, and ab Initio Calculations of 3,3-Difluorobutene Gamil A. Guirgis, Xiaodong Zhu, Zhenhong Yu, and James R. Durig pp 4383–4393 DOI: 10.1021/jp993430o Supporting Info

Reactions of Co, Ni, and Cu Atoms with CS2:  Infrared Spectra and Density-Functional Calculations of SMCS, M-(η2-CS)S, M-CS2, and MCS2+ in Solid Argon Mingfei Zhou and Lester Andrews pp 4394–4401 DOI: 10.1021/jp993576n

Electron Spin−Lattice Relaxation Measurement of the 3Fe-4S (S-3) Cluster in Succinate:Ubiquinone Reductase from Paracoccus Denitrificans. A Detailed Analysis Based on a Dipole−Dipole Interaction Model Shao-Ching Hung, Christopher V. Grant, Jeffrey M. Peloquin, A. Reginald Waldeck, R. David Britt, and Sunney I. Chan pp 4402–4412 DOI: 10.1021/jp993693i

1H and 15N Dynamic Nuclear Polarization Studies of Carbazole Jian Z. Hu, Mark S. Solum, Robert A. Wind, Brad L. Nilsson, Matt A. Peterson, Ronald J. Pugmire, and David M. Grant pp 4413–4420 DOI: 10.1021/jp9938011

Microwave Spectrum, Conformational Equilibrium, Intramolecular Hydrogen Bonding, Tunneling, and Quantum Chemical Calculations for 1-Ethenylcyclopropan-1-ol Andrei Leonov, Karl-Magnus Marstokk, Armin de Meijere, and Harald Møllendal pp 4421–4428 DOI: 10.1021/jp9940755 Supporting Info

Experimental Observation of a Very High Second Electron Affinity for ZrF6 from Photodetachment of Gaseous ZrF62- Doubly Charged Anions Xue-Bin Wang and Lai-Sheng Wang pp 4429–4432 DOI: 10.1021/jp000362t

Effect of Water Density on Hydrogen Peroxide Dissociation in Supercritical Water. 1. Reaction Equilibrium Naoko Akiya and Phillip E. Savage pp 4433–4440 DOI: 10.1021/jp9920996

Effect of Water Density on Hydrogen Peroxide Dissociation in Supercritical Water. 2. Reaction Kinetics Naoko Akiya and Phillip E. Savage pp 4441–4448 DOI: 10.1021/jp9921001

Product Identification and Kinetics of Reactions of HCl with HNO3/H2SO4/H2O Solutions Christopher D. Cappa, Sarah E. Kuipers, Jeanine M. Roberts, Abigail S. Gilbert, and Matthew J. Elrod pp 4449–4457 DOI: 10.1021/jp992666p

Multiple Excited States in a Two-State Crossing Model:  Predicting Barrier Height Evolution for H + Alkene Addition Reactions James S. Clarke, Heather A. Rypkema, Jesse H. Kroll, Neil M. Donahue, and James G. Anderson pp 4458–4468 DOI: 10.1021/jp993051v

Solvent−Solute Interactions Probed by Picosecond Time-Resolved Fluorescence Spectroscopy:  Lifetime and Anisotropy Study of S1 trans-4,4‘-Diphenylstilbene Xin Tan and Terry L. Gustafson pp 4469–4474 DOI: 10.1021/jp993389p

Ferrous Ions as Catalysts for Photochemical Reduction of CO2 in Homogeneous Solutions J. Grodkowski and P. Neta pp 4475–4479 DOI: 10.1021/jp993456f

Radiative Association Reactions of Na+, Mg+, and Al+ with Abundant Interstellar Molecules. Variational Transition State Theory Calculations Simon PetrieRobert C. Dunbar pp 4480–4488 DOI: 10.1021/jp993485q

Isomerization of Propylene Oxide. Quantum Chemical Calculations and Kinetic Modeling Faina Dubnikova and Assa Lifshitz pp 4489–4496 DOI: 10.1021/jp994485t

Application of the Group Additivity Method to Alkyl Radicals:  An ab Initio Study István Marsi, Béla Viskolcz, and László Seres pp 4497–4504 DOI: 10.1021/jp992355e Supporting Info

Sequential Mechanism of Methane Dehydrogenation over Metal (Mo or W) Oxide and Carbide Catalysts Taijin Zhou, Aimin Liu, Yirong Mo, and Hongbin Zhang pp 4505–4513 DOI: 10.1021/jp9929622 Supporting Info

Reactions between Li Atoms and HX (X = F, Cl) Molecules:  Semiempirical SCF MO and Matrix Isolation ESR Studies Paul H. Kasai pp 4514–4520 DOI: 10.1021/jp9940497

Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses Guilin Duan, Vedene H. Smith, Jr., and Donald F. Weaver pp 4521–4532 DOI: 10.1021/jp993381f

Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters Gilles H. Peslherbe, Branka M. Ladanyi, and James T. Hynes pp 4533–4548 DOI: 10.1021/jp993641t

Photoinduced Hydrogen Atom Transfer of Free-Base Porphin Kiet A. Nguyen and Ruth Pachter pp 4549–4552 DOI: 10.1021/jp993910f Supporting Info

Electronic Excitation Spectrum of s-Tetrazine:  An Extended-STEOM-CCSD Study Marcel Nooijen pp 4553–4561 DOI: 10.1021/jp993983z

Interaction Potentials and Vibrational Effects in the Acetylene Dimer Kimberly Shuler and Clifford E. Dykstra pp 4562–4570 DOI: 10.1021/jp9940405

Ab Initio Molecular Orbital Calculations on NO+·(H2O)n Cluster Ions. Part I:  Minimum-Energy Structures and Possible Routes to Nitrous Acid Formation Essam Hammam, E. P. F. Lee, and J. M. Dyke pp 4571–4580 DOI: 10.1021/jp994278t

Heats of Formation for CnFm, CnFm+, CHFm, and CHFm+ Charles W. Bauschlicher, Jr. and Alessandra Ricca pp 4581–4585 DOI: 10.1021/jp9942771

Theoretical Analysis of 31P NMR Chemical Shifts in Vanadium Phosphorus Oxides V. Robert, S. Petit, S. A. Borshch, and B. Bigot pp 4586–4591 DOI: 10.1021/jp994400o

Interaction Energies of Hydrogen-Bonded Formamide Dimer, Formamidine Dimer, and Selected DNA Base Pairs Obtained with Large Basis Sets of Atomic Orbitals Jiří Šponer and Pavel Hobza pp 4592–4597 DOI: 10.1021/jp9943880

Phosphorus Chemical Shift Tensors for Tetramethyldiphosphine Disulfide:  A 31P Single-Crystal NMR, Dipolar-Chemical Shift NMR, and Ab Initio Molecular Orbital Study Myrlene Gee, Roderick E. Wasylishen, and Klaus EicheleJames F. Britten pp 4598–4605 DOI: 10.1021/jp9944839

Conformational Flexibility of meso-Tetrakis(perfluoroalkyl)porphyrins:  Energetics of Ruffling versus Saddling Tebikie Wondimagegn and Abhik Ghosh pp 4606–4608 DOI: 10.1021/jp0000376

Effects of the Complexation by the Mg2+ Cation on the Stereochemistry of the Sugar−Diphosphate Linkage. Ab Initio Modeling on Nucleotide−Sugars Isabelle André, Igor Tvaroska, and Jeremy P. Carver pp 4609–4617 DOI: 10.1021/jp000028x Supporting Info

Diatomic Halogen Anions and Related Three-Electron-Bonded Anion Radicals:  Very Contrasted Performances of Møller−Plesset Methods in Symmetric vs Dissymmetric Cases Benoît Braïda and Philippe C. Hiberty pp 4618–4628 DOI: 10.1021/jp0000937

Dissociation of Ozonide in Water John Bentley, Jesse Y. Collins, and Daniel M. Chipman pp 4629–4635 DOI: 10.1021/jp000104w

Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO Brian K. Decker, Nigel G. Adams, Lucia M. Babcock, T. Daniel Crawford, and Henry F. Schaefer, III pp 4636–4647 DOI: 10.1021/jp000742e Supporting Info

Evidence for Two Separate One-Electron Transfer Events in Excited Fulleropyrrolidine Dyads Containing Tetrathiafulvalene (TTF) Nazario Martín, Luis Sánchez, and Ma Angeles HerranzDirk M. Guldi pp 4648–4657 DOI: 10.1021/jp9941458

Photochemistry of “Super” Photoacids. 2. Excited-State Proton Transfer in Methanol/Water Mixtures Kyril M. Solntsev, Dan Huppert, Noam Agmon, and Laren M. Tolbert pp 4658–4669 DOI: 10.1021/jp994454y

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 1:  CH2Br2 Florent Louis, Carlos A. Gonzalez, Robert E. Huie, and Michael J. Kurylo: p 4670 DOI: 10.1021/jp001182m

Dissociation of Ozonide in Water John Bentley, Jesse Y. Collins, and Daniel M. Chipman: p 4670 DOI: 10.1021/jp001328h

Issue 20

Electronic and Nonlinear Optical Materials:  The Role of Theory and Modeling Shashi P. Karna pp 4671–4673 DOI: 10.1021/jp001296y

H2 Cracking at SiO2 Defect Centers Mirko Vitiello, Nuria Lopez, and Francesc IllasGianfranco Pacchioni pp 4674–4684 DOI: 10.1021/jp993214f

An Efficient Implementation of the Direct Random-Phase Approximation Using the Quasi-Particle Formalism Hideo Sekino pp 4685–4689 DOI: 10.1021/jp9937454

An Attempt To Bridge the Gap between Computation and Experiment for Nonlinear Optical Properties:  Macroscopic Susceptibilities in Solution Roberto Cammi, Benedetta Mennucci, and Jacopo Tomasi pp 4690–4698 DOI: 10.1021/jp994163p

Effect of Hole Trapping on the Microscopic Structure of Oxygen Vacancy Sites in a-SiO2 Andrew C. PinedaShashi P. Karna pp 4699–4703 DOI: 10.1021/jp994160c

Exciton Migration and Cathode Quenching in Organic Light Emitting Diodes Alexander L. Burin and Mark A. Ratner pp 4704–4710 DOI: 10.1021/jp994162x

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution Thomas R. Cundari, Henry A. Kurtz, and Tie Zhou pp 4711–4717 DOI: 10.1021/jp993838l

Solvent-Induced Two-Photon Absorption of a Push−Pull Molecule Yi Luo, Patrick Norman, Peter Macak, and Hans Ågren pp 4718–4722 DOI: 10.1021/jp993803l

Molecular Design for Organic Nonlinear Optics:  Polarizability and Hyperpolarizabilities of Furan Homologues Investigated by Ab Initio Molecular Orbital Method Kenji Kamada, Minoru Ueda, Hidemi Nagao, Keiko Tawa, Takushi Sugino, Yo Shmizu, and Koji Ohta pp 4723–4734 DOI: 10.1021/jp993806y Supporting Info

Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers:  An ab Initio Time-Dependent Hartree−Fock Study on SiH3 Radical Shashi P. Karna pp 4735–4738 DOI: 10.1021/jp9941817

On Electronic Properties of Assemblies of Quantum Nanodots F. Remacle pp 4739–4747 DOI: 10.1021/jp993494z

Triplet Excited States of Free-Base Porphin and Its β-Octahalogenated Derivatives Kiet A. Nguyen, Paul N. Day, and Ruth Pachter pp 4748–4754 DOI: 10.1021/jp993807q Supporting Info

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems Benoît Champagne, Eric A. Perpète, and Denis JacqueminStan J. A. van Gisbergen and Evert-Jan BaerendsChirine Soubra-Ghaoui and Kathleen A. RobinsBernard Kirtman pp 4755–4763 DOI: 10.1021/jp993839d

Intermolecular Effects on the Two-Photon Absorption Spectrum of DEANST Crystal P. Feneyrou and P. L. Baldeck pp 4764–4766 DOI: 10.1021/jp000102b

An Ab Initio Model for Solvent Effects in Organic Molecules Guru P. Das and D. S. Dudis pp 4767–4771 DOI: 10.1021/jp993837t

Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr George Maroulis pp 4772–4779 DOI: 10.1021/jp9941615

Hydrogen Cracking in SiO2:  Kinetics for H2 Dissociation at Silicon Dangling Bonds Henry A. Kurtz and Shashi P. Karna pp 4780–4784 DOI: 10.1021/jp993804d

Monte Carlo Statistical Mechanical Simulations of the Competition of Intermolecular Electrostatic and Poling-Field Interactions in Defining Macroscopic Electro-Optic Activity for Organic Chromophore/Polymer Materials B. H. Robinson and L. R. Dalton pp 4785–4795 DOI: 10.1021/jp993873s

Structure and Nonlinear Optical Properties of Cationic Defects in Amorphous Silicon Dioxide. 1. Cluster Studies Antonio M. Ferreira and Henry A. KurtzShashi P. Karna pp 4796–4800 DOI: 10.1021/jp993802t

(Hyper)polarizabilities of GaN, GaP, and GaAs Clusters:  An Ab Initio Time-Dependent Hartree−Fock Study Prakashan P. Korambath and Shashi P. Karna pp 4801–4804 DOI: 10.1021/jp9940811

Two-Photon Excitation and Optical Spatial-Profile Reshaping via a Nonlinear Absorbing Medium Guang S. He, Jacek Swiatkiewicz, Yan Jiang, and Paras N. PrasadBruce A. Reinhardt and Loon-Seng TanRamamurthi Kannan pp 4805–4810 DOI: 10.1021/jp000370+

Issue 21

Adiabatic Connection for Kinetics Benjamin J. Lynch, Patton L. Fast, Maegan Harris, and Donald G. Truhlar pp 4811–4815 DOI: 10.1021/jp000497z

Transient Absorption and Resonance Raman Investigations on the Axial Ligand Photodissociation of Halochromium(III) Tetraphenylporphyrin Sae Chae Jeoung and Dongho KimDae Won ChoMinjoong Yoon pp 4816–4824 DOI: 10.1021/jp9920287 Supporting Info

Intersystem Crossing and Nonadiabatic Product Channels in the Photodissociation of N2O4 at 193 nm Julie A. Mueller, Melita L. Morton, Stephen L. Curry, Jonathan P. D. Abbatt, and Laurie J. Butler pp 4825–4832 DOI: 10.1021/jp993651u

A Picosecond Kinetic Study of Nonadiabatic Proton Transfer within the Contact Radical Ion Pair of Substituted Benzophenones/N,N-Diethylaniline Kevin S. Peters and Amanda Cashin pp 4833–4838 DOI: 10.1021/jp9939672

NMR Paramagnetic Relaxation Enhancement:  Measurement of an Axial/Equatorial T1 Ratio for S = 1 in the Zero-Field Splitting Limit Jeremy Miller, Shawn Abernathy, and Robert Sharp pp 4839–4845 DOI: 10.1021/jp994114c

Monomer Exchange and Concentration Fluctuations in Poly(ethylene glycol) Monoalkyl Ether/Water Mixtures. Dependence upon Nonionic Surfactant Composition T. Telgmann and U. Kaatze pp 4846–4856 DOI: 10.1021/jp994159d

Enhanced Intersystem Crossing in Gable-Type Copper(II) Porphyrin−Free Base Porphyrin Dimers:  Evidence of Through-Bond Exchange Interaction Namiki Toyama, Motoko Asano-Someda, Takatoshi Ichino, and Youkoh Kaizu pp 4857–4865 DOI: 10.1021/jp9941864 Supporting Info

Vibrational Energy Relaxation and Spectral Diffusion in Water and Deuterated Water John C. Deàk, Stuart T. Rhea, Lawrence K. Iwaki, and Dana D. Dlott pp 4866–4875 DOI: 10.1021/jp994492h

Solvent Polarity Dependence of Photoinduced Charge Separation in a Tetrathiophene-C60 Dyad Studied by Pico- and Nanosecond Laser Flash Photolysis in the Near-IR Region Mamoru Fujitsuka, Osamu Ito, Takashi Yamashiro, Yoshio Aso, and Tetsuo Otsubo pp 4876–4881 DOI: 10.1021/jp000136j

Competitive Local Laser Control of Photodissociation Reaction HCo(CO)4 → HCo(CO)3 + CO in Electronic Ground State Yi Zhao and Oliver Kühn pp 4882–4888 DOI: 10.1021/jp000217f

Paramagnetic NMR Relaxation Enhancement:  Spin Dynamics Simulations of the Effect of Zero-Field Splitting Interactions for S = 5/2 Jeremy C. Miller and Robert R. Sharp pp 4889–4895 DOI: 10.1021/jp000418j

Magnetic Field Effects on Chemical Reactions of Biradical Radical Ion Pairs in Homogeneous Fluid Solvents Yukie Mori, Yoshio Sakaguchi, and Hisaharu Hayashi pp 4896–4905 DOI: 10.1021/jp0007437 Supporting Info

Resolution Enhancement and Band Assignments for the First Overtone of OH(D) Stretching Modes of Butanols by Two-Dimensional Near-Infrared Correlation Spectroscopy. 3. Thermal Dynamics of Hydrogen Bonding in Butan-1-(ol-d) and 2-Methylpropan-2-(ol-d) in the Pure Liquid States Mirosław A. Czarnecki and Bogusława Czarnik-MatusewiczYukihiro OzakiMakio Iwahashi pp 4906–4911 DOI: 10.1021/jp991753e

Ion Mobility of Precritical Clusters in Supersaturated Vapors:  Condensation of Supersaturated Methanol Vapor Induced by Toluene and Styrene Ions D. Kane, M. Rusyniak, S. P. Fisenko, and M. S. El-Shall pp 4912–4919 DOI: 10.1021/jp991934g

Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters Ellen F. Sawilowsky, Oussama Meroueh, H. Bernhard Schlegel, and William L. Hase pp 4920–4927 DOI: 10.1021/jp9926084

Theoretical Study of Ultraviolet Absorption Spectra of Tetra- and Pentacoordinate Silicon Compounds Chizuru Muguruma, Nobuaki Koga, Yasuo Hatanaka, Ibrahim El-Sayed, Masuhiro Mikami, and Masato Tanaka pp 4928–4935 DOI: 10.1021/jp9936401

The 2B1, Ã2B2, 2A1, and 2A2 States of Cl2O+:  ab Initio Calculations and Simulations of the He I Photoelectron Spectrum De-chao Wang, Edmond P. F. Lee, Foo-tim Chau, Daniel K. W. Mok, and John M. Dyke pp 4936–4942 DOI: 10.1021/jp993931+

Spectroscopy of Hydrogen-Bonded Formanilide Clusters in a Supersonic Jet:  Solvation of a Model Trans Amide A. V. Fedorov and J. R. Cable pp 4943–4952 DOI: 10.1021/jp994449u

Absolute CH Radical Concentrations in Rich Low-Pressure Methane−Oxygen−Argon Flames via Cavity Ringdown Spectroscopy of the A2Δ−X2Π Transition John W. Thoman, Jr.Andrew McIlroy pp 4953–4961 DOI: 10.1021/jp0001687

EPR Studies on a Binitroxide Fullerene Derivative in the Ground Triplet and First Photoexcited Quintet State Fosca Conti, Carlo Corvaja, and Antonio ToffolettiNorikazu Mizuochi, Yasunori Ohba, and Seigo YamauchiMichele Maggini pp 4962–4967 DOI: 10.1021/jp0002190

Microwave Spectrum of the N2O−SO2 Dimer:  Evidence for Tunneling and an Asymmetric Structure Rebecca A. Peebles and Robert L. Kuczkowski pp 4968–4975 DOI: 10.1021/jp000236p

Absolute Intensities for Third and Fourth Overtone Absorptions in HNO3 and H2O2 Measured by Cavity Ring Down Spectroscopy Steven S. Brown, Robert W. Wilson, and A. R. Ravishankara pp 4976–4983 DOI: 10.1021/jp000439d

Carbonyl Spectator Bonds as Sensitive Sensors for Charge Transfer Reactions on the Femtosecond Time Scale Martin Volk, Peter Gilch, Christian Kompa, Reinhard Haselsberger, Peter Härter, Marco Stöckl, Wolfgang Scherer, Klaus Latzel, and Maria-Elisabeth Michel-Beyerle pp 4984–4988 DOI: 10.1021/jp000575i Supporting Info

Photochemical Formation of Copper(I) from Copper(II)-Dicarboxylate Complexes:  Effects of Outer-Sphere versus Inner-Sphere Coordination and of Quenching by Malonate Chien-Hou Wu, Lizhong Sun, and Bruce C. Faust pp 4989–4996 DOI: 10.1021/jp992665x Supporting Info

Kinetic Analysis for HO2 Addition to Ethylene, Propene, and Isobutene, and Thermochemical Parameters of Alkyl Hydroperoxides and Hydroperoxide Alkyl Radicals Chiung-Ju Chen and Joseph W. Bozzelli pp 4997–5012 DOI: 10.1021/jp993111x 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 pp 5013–5022 DOI: 10.1021/jp993577f

Solvent-Assisted Rearrangements between Tautomers of Protonated Peptides Christopher F. Rodriquez, Alwin Cunje, Tamer Shoeib, Ivan K. Chu, Alan C. Hopkinson, and K. W. Michael Siu pp 5023–5028 DOI: 10.1021/jp9940203

Time-Resolved Fluorescence Study on the Pressure-Induced Viscosity Dependence of Exciplex Formation in Liquid Solution Masami Okamoto pp 5029–5035 DOI: 10.1021/jp9939120

Mechanism and Kinetics of the Reactions of NO2 or HNO3 with Alumina as a Mineral Dust Model Compound Christoph Börensen, Ulf Kirchner, Volker Scheer, Rainer Vogt, and Reinhard Zellner pp 5036–5045 DOI: 10.1021/jp994170d

Thermochemistry and Reactivity of Cationic Scandium and Titanium Sulfide in the Gas Phase Ilona Kretzschmar, Detlef Schröder, and Helmut SchwarzChad Rue and P. B. Armentrout pp 5046–5058 DOI: 10.1021/jp994228o

Ion Mobility Measurement by Dc Tomography in an Rf Quadrupole Ion Trap Wolfgang R. Plass, Lynn A. Gill, Huy A. Bui, and R. Graham Cooks pp 5059–5065 DOI: 10.1021/jp994356c

Neutron Diffraction Studies of CO2 Clathrate Hydrate:  Formation from Deuterated Ice Robert W. Henning, Arthur J. Schultz, Vu Thieu, and Yuval Halpern pp 5066–5071 DOI: 10.1021/jp0001642 Supporting Info

Chemistry of the Cyclopentoxy and Cyclohexoxy Radicals at Subambient Temperatures John J. Orlando, Laura T. Iraci, and Geoffrey S. Tyndall pp 5072–5079 DOI: 10.1021/jp0002648

A Density Functional Theory Study of the Radiation Products of Glycine Fuqiang Ban, James W. Gauld, and Russell J. Boyd pp 5080–5086 DOI: 10.1021/jp993844h Supporting Info

Tautomerization of Nucleobase Model Compounds:  The 4-Pyridinol and 4(1H)-Pyridinone Monomers and Their Dimers Jeffrey R. Reimers, Lachlan E. Hall, and Noel S. Hush pp 5087–5092 DOI: 10.1021/jp9939827 Supporting Info

Ab Initio Studies for Geometrical Structures of Ammonia Cluster Cations Jong Keun Park pp 5093–5100 DOI: 10.1021/jp994052q

Second Ionization Energies of Gaseous Iron Oxides and Hydroxides:  The FeOmHn2+ Dications (m = 1, 2; n ≤ 4) Detlef Schröder, Susanne Bärsch, and Helmut Schwarz pp 5101–5110 DOI: 10.1021/jp994389s

Existence of Posner's Cluster in Vacuum Gabin Treboux, Pierre Layrolle, Noriko Kanzaki, Kazuo Onuma, and Atsuo Ito pp 5111–5114 DOI: 10.1021/jp994399t Supporting Info

Conformational Analysis of N,N,N‘,N‘-Tetramethylsuccinamide:  The Role of C−H···O Hydrogen Bonds Rubicelia Vargas and Jorge GarzaDavid A. Dixon and Benjamin P. Hay pp 5115–5121 DOI: 10.1021/jp000030o Supporting Info

Are the Thiouracils Sulfur Bases in the Gas-phase? M. Lamsabhi, M. Alcamí, O. Mó, W. Bouab, M. Esseffar, J. L.-M. Abboud, and M. Yáñez pp 5122–5130 DOI: 10.1021/jp000071k

Photochemistry and Photophysics of (p-Benzoylphenyl)diphenylmethyl and (p-Benzoylphenyl)bis(4-tert-butylphenyl)methyl Radicals in Different Solvents Viktor V. Jarikov, Alexandre V. Nikolaitchik, and Douglas C. Neckers pp 5131–5140 DOI: 10.1021/jp000227g

Gas-Phase Reactions of HONO with HNO and NH3:  an Ab Initio MO/TST Study Xin Lu, Ryza N. Musin, and M. C. Lin pp 5141–5148 DOI: 10.1021/jp000464j

Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations Maria Engström, Fahmi Himo, Astrid Gräslund, Boris Minaev, Olav Vahtras, and Hans Agren pp 5149–5153 DOI: 10.1021/jp0006633

Diffusive Propagation of Chemical Waves through a Microgap Kenji Suzuki, Tatsuo Yoshinobu, and Hiroshi Iwasaki pp 5154–5159 DOI: 10.1021/jp000009n

Uptake of Gas-Phase Ammonia. 1. Uptake by Aqueous Surfaces as a Function of pH Q. Shi, P. Davidovits, J. T. Jayne, D. R. Worsnop, and C. E. Kolb: p 5160 DOI: 10.1021/jp001127d

Issue 22

Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics M. Ben-Nun, Jason Quenneville, and Todd J. Martínez pp 5161–5175 DOI: 10.1021/jp994174i

Fast Energy Transfer of Charge−Transfer Triplet Excited State (3CT) of [Ru(bpy)3](PF6)2 to Os2+ at Short Distances in the Crystal Minoru Tsushima, Noriaki Ikeda, Koichi Nozaki, and Takeshi Ohno pp 5176–5180 DOI: 10.1021/jp993620z

Ultrafast Relaxation Processes of Triarylpyrylium Cations Vidmantas Gulbinas, Dimitra Markovitsi, Thomas Gustavsson, Renata Karpicz, and Michèle Veber pp 5181–5189 DOI: 10.1021/jp9940248

Effects of Anions on the NMR Relaxation of Pyridinium and Di-tert-Butylpyridinium Ions in Acid Solution. Implications for Chemisorption on Solid Acids Dan Frcaşiu, Marta Lezcano, and Povilas LukinskasDavid H. Waldeck pp 5190–5196 DOI: 10.1021/jp994472f

Migration of a Proton as a Function of Solvation within {ROH}n{H2O}H+ Cluster Ions:  Experiment and Theory Michael M. Y. Lyktey, Robert L. DeLeon, Kevin S. Shores, Thomas R. Furlani, and James F. Garvey pp 5197–5203 DOI: 10.1021/jp000872n

Binding Energies and Structures of NaI−(CH3CN)n=1-9 Clusters: Theoretical Study of the Contact Ion Pair versus the Solvent-Separated Ion Pair Structures in a Molecular Cluster G. Grégoire, V. Brenner, and P. Millié pp 5204–5212 DOI: 10.1021/jp992586l

Zero-field Splitting of the Triplet Ground and Excited States of 7H-Benz[de]anthracen-7-ylidene in n-Hexane at 1.7 K:  A Hole Burning Study B. Kozankiewicz, M. Aloshyna, and A. SienkiewiczM. Orrit andP. TamaratC. M. Hadad, J. R. Snoonian, and M. S. Platz pp 5213–5218 DOI: 10.1021/jp994456i

Observation of Vibronic Emission Spectrum of the Jet-Cooled 2,6-Difluorobenzyl Radical Sang Kuk Lee and Dae Youl Baek pp 5219–5221 DOI: 10.1021/jp9944684

Infrared and ab Initio Study of the Relative Stability and Geometry of the 3-Fluoropropene−Hydrogen Chloride van der Waals Complexes Z. Arp, W. A. Herrebout, J. Laane, and B. J. van der Veken pp 5222–5229 DOI: 10.1021/jp000559l

Kinetic Study of the OH + Isoprene and OH + Ethylene Reactions between 2 and 6 Torr and over the Temperature Range 300−423 K Bao Chuong and Philip S. Stevens pp 5230–5237 DOI: 10.1021/jp993613a

Wetting of Hydrophobic Organic Surfaces and Its Implications to Organic Aerosols in the Atmosphere Yinon Rudich, Ilan Benjamin, Ron Naaman, Elan Thomas, Sofia Trakhtenberg, and Rachel Ussyshkin pp 5238–5245 DOI: 10.1021/jp994203p

Thermal Decomposition of Tin Tetrachloride Based on Cl- and Sn-Concentration Measurements Kazuo Takahashi, Andreas Kunz, Dirk Woiki, and Paul Roth pp 5246–5253 DOI: 10.1021/jp993985j

An Experimental Method for Testing Reactivity Models:  A High-Pressure Discharge−Flow Study of H + Alkene and Haloalkene Reactions James S. Clarke, Neil M. Donahue, Jesse H. Kroll, Heather A. Rypkema, and James G. Anderson pp 5254–5264 DOI: 10.1021/jp9942421

Isomerization of Cubane Radical Cation Andrzej Marcinek, Jacek Rogowski, and Jerzy GbickiGuo-Fei Chen and Ffrancon Williams pp 5265–5268 DOI: 10.1021/jp994404t

Kinetic Evidence for Accumulation of Stoichiometrically Significant Amounts of H2I2O3 during the Reaction of I- with IO3- Jesús Alberto Agreda B.Richard J. Field and Nancy J. Lyons pp 5269–5274 DOI: 10.1021/jp000271w

Photocatalytic Water Oxidation in a Buffered Tris(2,2‘-bipyridyl)ruthenium Complex-Colloidal IrO2 System Michikazu Hara, Chad C. Waraksa, John T. Lean, Bradley A. Lewis, and Thomas E. Mallouk pp 5275–5280 DOI: 10.1021/jp000321x

Polarizable Model Potential Function for Ion−Methanol Systems Setsuko Nakagawa pp 5281–5290 DOI: 10.1021/jp993124a

Structures of Furanosides:  A Study of the Conformational Space of Methyl α-d-Lyxofuranoside by Density Functional Methods Artem G. Evdokimov, Jan M. L. Martin, and A. Joseph Kalb (Gilboa) pp 5291–5297 DOI: 10.1021/jp9931612 Supporting Info

A Computational Review of an Experimental Hint at Unusual Hydrogen Bonding in o-Cresol Cation Radical Carl Trindle pp 5298–5301 DOI: 10.1021/jp993606m Supporting Info

DFT Study of Zeolite LTA Structural Fragments:  Double Four-Member Rings of Oxygen-Bridged Silicon and Aluminum Atoms Ellie L. Uzunova and Georgi St. Nikolov pp 5302–5306 DOI: 10.1021/jp993827s

Structure and Reactivity of Dinitrogen Pentoxide in Small Water Clusters Studied by Electronic Structure Calculations Jonathan P. McNamara and Ian H. Hillier pp 5307–5319 DOI: 10.1021/jp994279l Supporting Info

Atomic Mean Dipole Moment Derivatives and GAPT Charges Anselmo E. de Oliveira, Roberto L. A. Haiduke, and Roy E. Bruns pp 5320–5327 DOI: 10.1021/jp994405l

Temperature Dependence of the Deuterium Quadrupole Coupling Constants and the Correlation Times for Neat Formamide Mary J. Hansen, Mark A. Wendt, and Thomas C. Farrar pp 5328–5334 DOI: 10.1021/jp000004q

Comparison between Protonation, Lithiation, and Argentination of 5-Oxazolones:  A Study of a Key Intermediate in Gas-Phase Peptide Sequencing Christopher F. Rodriquez, Tamer Shoeib, Ivan K. Chu, K. W. Michael Siu, and Alan C. Hopkinson pp 5335–5342 DOI: 10.1021/jp000036d

Ab Initio MCSCF Study on the Pseudo-Jahn−Teller Distortion from Planarity in Cycloheptatriene, Heptalene, and Heptafulvalene Azumao ToyotaShiro Koseki and Masahiro Shiota pp 5343–5350 DOI: 10.1021/jp000039q

Density Functional Calculation of Structural and Vibrational Properties of Glycerol Riccardo Chelli, Francesco L. Gervasio, Cristina Gellini, Piero Procacci, Gianni Cardini, and Vincenzo Schettino pp 5351–5357 DOI: 10.1021/jp0000883

“Napoleon Hat” Structure of Tetraatomic Molecules. A Combined Photoelectron Spectroscopy and Ab Initio Study of CAlSi2- and Its Neutral Alexander I. BoldyrevXi Li and Lai-Sheng Wang pp 5358–5365 DOI: 10.1021/jp000262n

A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State Markus Woeller, Stefan Grimme, and Sigrid D. PeyerimhoffDavid Danovich, Michael Filatov, and Sason Shaik pp 5366–5373 DOI: 10.1021/jp0003398

Electronic Structure of the 3d Metal Monoxide Anions Gennady L. Gutsev, B. K. Rao, and P. Jena pp 5374–5379 DOI: 10.1021/jp000384f

Theoretical Study of Pu and Cs Incorporation in a Mono-silicate Neodymium Fluoroapatite Ca9Nd(SiO4)(PO4)5F2 C. Meis, J. D. Gale, L. Boyer, J. Carpena, and D. Gosset pp 5380–5387 DOI: 10.1021/jp000096j

Analysis of Fluorometric Titration Curves Eugene Novikov, Agnieszka Stobiecka, and Noël Boens pp 5388–5395 DOI: 10.1021/jp000060r

Infinite-Dilution Partial Molar Properties of Naphthalene and Biphenyl in Carbon Dioxide from Supercritical Fluid Chromatography:  Composition Effects in the Stationary Phase Young-Pyo Jeon, Michal Roth, and Yong Jung Kwon pp 5396–5400 DOI: 10.1021/jp000416z

Issue 23

Physicochemical Properties of Hydrated Complexes in the Earth's Atmosphere V. Vaida and J. E. Headrick pp 5401–5412 DOI: 10.1021/jp000115p

Electron Transfer in Porphyrin Complexes in Different Solvents Dmitri Kilin, Ulrich Kleinekathöfer, and Michael Schreiber pp 5413–5421 DOI: 10.1021/jp994338v

Unimolecular Reaction Dynamics from Kinetic Energy Release Distributions. 7. Average Translational Energy Release J. C. Lorquet pp 5422–5429 DOI: 10.1021/jp000044u

Slowing Down in Chemical Reactions. The Isobutyric Acid/Water System in the Critical Region U. KaatzeS. Z. Mirzaev pp 5430–5436 DOI: 10.1021/jp0000984

Diffusion and Molecular Dynamics of Lipo-Fullerenes in Phospholipid Membranes Studied by NMR and Quasi-Elastic Neutron Scattering Michael Hetzer, Paul Karakatsanis, Helene Casalta, Andreas Hirsch, Xavier Camps, Otto Vostrowsky, and Thomas M. Bayerl pp 5437–5443 DOI: 10.1021/jp0000634

Time-Resolved IR−IR Double Resonance Measurements in Methane Excited to 2ν3(F2) F. Menard-Bourcin, L. Doyennette, J. Menard, and C. Boursier pp 5444–5450 DOI: 10.1021/jp0002087

An Attempt To Systematize the Vibrational Shifts in CO2 Monomers and Dimers Trapped in Various Matrices Andrei A. Vigasin, Louise Schriver-Mazzuoli, and André Schriver pp 5451–5456 DOI: 10.1021/jp993455n

A Systematic Study of the Photophysical Processes in Polydentate Triphenylene-Functionalized Eu3+, Tb3+, Nd3+, Yb3+, and Er3+ Complexes Stephen I. Klink, Lennart Grave, David N. Reinhoudt, and Frank C. J. M. van VeggelMartinus H. V. WertsFrank A. J. GeurtsJohannes W. Hofstraat pp 5457–5468 DOI: 10.1021/jp994286+

Zeeman Scanning of Persistent Spectral Holes in Amorphous Hosts. Application to the R1 Line of [Cr(NCS)6]3- in Glycerol Hans Riesen pp 5469–5474 DOI: 10.1021/jp994290l

Infrared-Induced Isomerization of Ethanol Dimers Trapped in Argon and Nitrogen Matrices: Monochromatic Irradiation Experiments and DFT Calculations S. CoussanM. E. Alikhani and J. P. PerchardW. Q. Zheng pp 5475–5483 DOI: 10.1021/jp0001283

Internal Energy Distributions Resulting from Sustained Off-Resonance Excitation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. II. Fragmentation of the 1-Bromonaphthalene Radical Cation Julia Laskin and Jean Futrell pp 5484–5494 DOI: 10.1021/jp000281x

Infrared Spectra of UO2, UO2+, and UO2- in Solid Neon Mingfei Zhou and Lester AndrewsNina Ismail and Colin Marsden pp 5495–5502 DOI: 10.1021/jp000292q

Kinetics of Cl Atom Reactions with C2H5Cl and C2H4Cl Radical and the Disproportionation of 2C2H4Cl at 298 K and at Millitorr Pressures Otto Dobis and Sidney W. Benson pp 5503–5510 DOI: 10.1021/jp993163m

New Apparatus for the Study of Ion−Molecule Reactions at Very High Pressure (25−700 Torr):  A Turbulent Ion Flow Tube (TIFT) Study of the Reaction of SF6- + SO2 Susan T. Arnold, John V. Seeley, John S. Williamson, Paul L. Mundis, and A. A. Viggiano pp 5511–5516 DOI: 10.1021/jp994406d

Kinetics of Pb Reactions with N2O, Cl2, HCl, and O2 at High Temperatures Biljana Cosic and Arthur Fontijn pp 5517–5524 DOI: 10.1021/jp000209z Supporting Info

Temperature Dependence of Rate Coefficients of Reactions of NO2 with CH3S and C2H5S Po-Fu Chang, Tsai T. Wang, and Niann S. WangYu-Lian Hwang and Yuan-Pern Lee pp 5525–5529 DOI: 10.1021/jp000294a

Reactivity of the Gaseous Radical Cations of Trimethylenemethane and 2-Isopropylidenecyclopentane-1,3-diyl Phillip K. Chou, Lan Gao, Shane E. Tichy, Sherry L. Painter, Silas C. Blackstock, and Hilkka I. Kenttämaa pp 5530–5534 DOI: 10.1021/jp0008142

Correlations between Spectroscopic, Electrochemical, and Kinetic Properties of Cyano-Bridged Binuclear Complexes. Analyses of Temperature, Pressure, and Solvent Effects Dimitri E. Khoshtariya, Hari C. Bajaj, Peter A. Tregloan, and Rudi van Eldik pp 5535–5544 DOI: 10.1021/jp9919563

Protonated Cyanogen Fluoride. Structure, Stability, and Reactivity of (FCN)H+ Ions Fernando Bernardi, Fulvio Cacace, Giorgio Occhiucci, Andreina Ricci, and Ivan Rossi pp 5545–5550 DOI: 10.1021/jp993986b

High-Level Ab Initio Calculations of Dihydrogen-Bonded Complexes Sławomir J. Grabowski pp 5551–5557 DOI: 10.1021/jp993984r

Ab Initio Study of Structure and Bonding of Strontium Clusters Yixuan Wang, Heinz-Jürgen Flad, and Michael Dolg pp 5558–5567 DOI: 10.1021/jp000092e

On the Structure of Phenonium Ions:  The Important Role of Back-Bonding Interaction in Carbocation Chemistry Emma del Río, María I. Menéndez, Ramón López, and Tomás L. Sordo pp 5568–5571 DOI: 10.1021/jp994068g Supporting Info

Substituent Effect of N,N-Dialkylamides on the Intermolecular Hydrogen Bonding with Thioacetamide Nak-Kyoon Kim, Ho-Jin Lee, Kee-Hyun Choi, Jeong-A Yu, Chang-Ju Yoon, Jeunghee Park, and Young-Sang Choi pp 5572–5578 DOI: 10.1021/jp994092u

Properties of Atoms in Molecules:  Group Additivity Richard F. W. Bader and David Bayles pp 5579–5589 DOI: 10.1021/jp9943631

Quantum Simulation of Phenol−Water Clusters David M. Benoit and David C. Clary pp 5590–5599 DOI: 10.1021/jp994420q

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation R. Bouten, E. J. Baerends, E. van Lenthe, and L. VisscherG. SchreckenbachT. Ziegler pp 5600–5611 DOI: 10.1021/jp994480w

Experimental Enthalpy of Formation of Isonitrile from Collision-Induced Dissociation Threshold Energy Measurements Paul G. Wenthold pp 5612–5616 DOI: 10.1021/jp000008v

Gas Phase Chemistry of NHxCly+ Ions. II. Structure, Stability and Reactivity of Protonated Dichloramine Andreina Ricci and Marzio Rosi pp 5617–5624 DOI: 10.1021/jp000109t

Theoretical Investigation of the Interaction between 2-Pyridone/2-Hydroxypyridine and Ammonia Ahmed Dkhissi, Ludwik Adamowicz, and Guido Maes pp 5625–5630 DOI: 10.1021/jp0001586

Fast Evaluation of Geometries and Properties of Excited Molecules in Solution:  A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile Roberto Cammi, Benedetta Mennucci, and Jacopo Tomasi pp 5631–5637 DOI: 10.1021/jp000156l

Electron-Following Mapping Transformations from the Electronegativity Equalization Principle Roman F. Nalewajski and Olga Sikora pp 5638–5646 DOI: 10.1021/jp000372u

An Ab Initio Study of Potential Energy Surfaces for N8 Isomers Gyusung Chung, Michael W. Schmidt, and Mark S. Gordon pp 5647–5650 DOI: 10.1021/jp0004361

Comment on “Reinterpretation of the Spectra of Hydrated Co++:  An ab Initio Study” (J. Phys. Chem. A 1998, 102, 6525) Chantall Fedorchuk and Thomas W. Swaddle pp 5651–5652 DOI: 10.1021/jp9921506 Supporting Info

Response to “Comment on ‘Reinterpretation of the Spectra of Hydrated Co++:  An ab Initio Study'” Hillary S. R. Gilson and Morris Krauss pp 5653–5654 DOI: 10.1021/jp993112p

Issue 24

Observation of Nitrogen-Bearing Organic Molecules from Reactions of Nitrogen Atoms with Hydrocarbons:  A Crossed Beam Study of N(2D) + Ethylene Nadia Balucani, Laura Cartechini, Michele Alagia, Piergiorgio Casavecchia, and Gian Gualberto Volpi pp 5655–5659 DOI: 10.1021/jp001057a

Femtochemistry:  Atomic-Scale Dynamics of the Chemical Bond Ahmed H. Zewail pp 5660–5694 DOI: 10.1021/jp001460h

Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane Diacetate (DDA) in the Liquid State Enrique Saiz and Evaristo Riande pp 5695–5699 DOI: 10.1021/jp000076h

Photophysical Characteristics of Directly Linked Pyrene−Dimethylaniline Derivatives S. Techert, S. Schmatz, A. Wiessner, and H. Staerk pp 5700–5710 DOI: 10.1021/jp9935384 Supporting Info

A Phase-Sensitive Detection Method Using Diffractive Optics for Polarization-Selective Femtosecond Raman Spectroscopy M. Khalil, N. Demirdöven, Oleg Golonzka, C. J. Fecko, and A. Tokmakoff pp 5711–5715 DOI: 10.1021/jp994455q

Molecular Dynamics of Benzene in Neat Liquid and a Solution Containing Polystyrene. 13C Nuclear Magnetic Relaxation and Molecular Dynamics Simulation Results Richard Witt, Laszlo Sturz, and Andreas DölleFlorian Müller-Plathe pp 5716–5725 DOI: 10.1021/jp000201p

CIDEP Studies of Fullerene-Derived Radical Adducts Igor V. Koptyug and Artem G. GoloshevskyIgor S. Zavarine and Nicholas J. TurroPaul J. Krusic pp 5726–5731 DOI: 10.1021/jp994005y

Reactions of Tantalum Oxide Cluster Cations with 1-Butene, 1,3-Butadiene, and Benzene K. A. Zemski, R. C. Bell, and A. W. Castleman, Jr. pp 5732–5741 DOI: 10.1021/jp000051i

Detection of a Higher Energy Conformer of 2-Phenylethanol by Millimeter-Wave Spectroscopy Ronald D. Brown and Peter D. Godfrey pp 5742–5746 DOI: 10.1021/jp0003252 Supporting Info

Charge Transfer Effects on the Efficiency of Singlet Oxygen Production Following Oxygen Quenching of Excited Singlet and Triplet States of Aromatic Hydrocarbons in Acetonitrile Ayman A. Abdel-ShafiFrancis Wilkinson pp 5747–5757 DOI: 10.1021/jp0000432

Kinetics of the C2H5O2 + NOx Reactions:  Temperature Dependence of the Overall Rate Constant and the C2H5ONO2 Branching Channel of C2H5O2 + NO Dana L. Ranschaert, Nicholas J. Schneider, and Matthew J. Elrod pp 5758–5765 DOI: 10.1021/jp000353k

Kinetics of Photoresponse of the Chlorine Dioxide-Iodine-Malonic Acid Reaction Attila K. Horváth, Milos Dolnik, Anatol M. Zhabotinsky, and Irving R. Epstein pp 5766–5769 DOI: 10.1021/jp000352s

Rate Study of Ice Particle Conversion to Ammonia Hemihydrate:  Hydrate Crust Nucleation and NH3 Diffusion Nevin Uras and J. Paul Devlin pp 5770–5777 DOI: 10.1021/jp000676g

Condensation Reactions between 1,3-Butadiene Radical Cation and Acetylene in the Gas Phase Guy Bouchoux, Minh Tho Nguyen, and Jean-Yves Salpin pp 5778–5786 DOI: 10.1021/jp001000o

Coupled QM/MM Molecular Dynamics Simulations of HCl Interacting with Ice Surfaces and Water Clusters − Evidence of Rapid Ionization Marcus Svanberg, Jan B. C. Pettersson, and Kim Bolton pp 5787–5798 DOI: 10.1021/jp0012698

Theoretical Study on the Potential Energy Surface for the Reaction of the Silaformyl Anion with Carbon Disulfide Zheng-wang Qu, Ze-sheng Li, Yi-hong Ding, and Chia-chung Sun pp 5799–5809 DOI: 10.1021/jp9940699

MBPT and DFT Study of Hydrogen Cyanide Borane(1) Oligomers and Dehydrogenated Analogues Adriana PappováIvan ČernušákMiroslav UrbanJoel F. Liebman pp 5810–5816 DOI: 10.1021/jp9940957 Supporting Info

Formation of Two Isomeric C3HO Radicals from Charged Precursors in the Gas Phase. Potential Interstellar Molecules Salvatore Peppe, Stephen J. Blanksby, Suresh Dua, and John H. Bowie pp 5817–5824 DOI: 10.1021/jp994229g Supporting Info

Electronic Energy Transfer in Multichromophoric Arrays. The Effects of Disorder on Superexchange Coupling and Energy Transfer Rate Edwin K. L. Yeow and Kenneth P. Ghiggino pp 5825–5836 DOI: 10.1021/jp994218n

13C Chemical Shielding Tensors in Ampicillin and Penicillin-V:  A Theoretical Study Joyia E. Rich, Marlon N. Manalo, and Angel C. de Dios pp 5837–5842 DOI: 10.1021/jp994281c

TaFn and TaCln Atomization Energies for n = 1−5 Charles W. Bauschlicher, Jr. pp 5843–5849 DOI: 10.1021/jp994344r

Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes Paul C. Redfern, Peter Zapol, and Larry A. CurtissKrishnan Raghavachari pp 5850–5854 DOI: 10.1021/jp994429s

Structural, Rotational, and Vibrational Properties of Mixed Ionized Boron−Nitrogen Clusters BnNn+ (n = 3−10) M. G. Giuffreda, M. S. Deleuze, and J-P. François pp 5855–5860 DOI: 10.1021/jp994450t

Electronic States and Potential Energy Surfaces of NbC2 Dingguo Dai, S. Roszak, and K. Balasubramanian pp 5861–5866 DOI: 10.1021/jp0002749

Evaluation and Test of Pauling's Electronegativity Scale Lynne Reed MurphyTerry L. MeekA. Louis AllredLeland C. Allen pp 5867–5871 DOI: 10.1021/jp000288e Supporting Info

Extensive ab Initio Study of the C2O2, C2S2, and C2OS Systems: Stabilities and Singlet−Triplet Energy Gaps D. Talbi and G. S. Chandler pp 5872–5881 DOI: 10.1021/jp000732d

Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids Patricia Pérez and Alejandro Toro-LabbéRenato Contreras pp 5882–5887 DOI: 10.1021/jp994178n

Chemical Fragmentation of C60F48 Andrei A. GakhAlbert A. Tuinman pp 5888–5891 DOI: 10.1021/jp994467b Supporting Info

Self-Diffusion Coefficients of Some Hydrocarbons in Water:  Measurements and Scaling Relations William S. Price and Olle Söderman pp 5892–5894 DOI: 10.1021/jp000716g

Issue 25

Anomalous Dispersion of Chemical Waves in a Homogeneously Catalyzed Reaction System N. Manz, S. C. Müller, and O. Steinbock pp 5895–5897 DOI: 10.1021/jp001055q

Theoretical Studies of Excited State Proton Transfer in Small Model Systems Steve Scheiner pp 5898–5909 DOI: 10.1021/jp000125q

Ultrasonic Absorption Spectra in Aqueous Solutions of Alkylamines. Effect of Isotopic Solvents on Kinetics of Hydrolysis and Aggregation Reactions Hua Huang and Sadakatsu Nishikawa pp 5910–5915 DOI: 10.1021/jp994062r

Mechanism of a Photoinduced Solvent-Assisted Transfer of a Proton to a Specified Remote Target Erik J. A. de Bekker, J. Desiree Geerlings, and Cyril A. G. O. Varma pp 5916–5927 DOI: 10.1021/jp000046e

CIDEP of 2-Chloroxanthone in 2-Propanol:  Excitation Wavelength Dependence and Effect of Cross Relaxation Yasutaka Kitahama, Jung Sung Yang, and Noboru Hirota pp 5928–5936 DOI: 10.1021/jp0003205

Lowest Electronic Excited States of Poly(para-cyclobutadienylenecyclopentadienylcobalt)butadiynylene B. Craig Harrison, J. M. Seminario, U. H. F. Bunz, and M. L. Myrick pp 5937–5941 DOI: 10.1021/jp9930200

Dynamics of the Penning Ionization of Fullerene Molecules by Metastable Neon Atoms B. Brunetti and P. CandoriS. Falcinelli and F. VecchiocattiviA. Sassara and M. Chergui pp 5942–5945 DOI: 10.1021/jp994008a

Solids Modeled by ab Initio Crystal Field Methods. 21. Study of the Structure and Vibrational Spectrum of N,N‘-Dimethylurea in the Gas Phase and in Its Cc Crystal Phase R. Keuleers and H. O. DesseynB. Rousseau and C. Van Alsenoy pp 5946–5954 DOI: 10.1021/jp000094z

Nuclear Magnetic Shielding and Spin−Spin Coupling of 1,2-13C-Enriched Acetylene in Gaseous Mixtures with Xenon and Carbon Dioxide Karol Jackowski, Marcin Wilczek, Magdalena Pecul, and Joanna Sadlej pp 5955–5958 DOI: 10.1021/jp0006072

Cavity Ring-Down Polarimetry (CRDP):  A New Scheme for Probing Circular Birefringence and Circular Dichroism in the Gas Phase Thomas Müller, Kenneth B. Wiberg, and Patrick H. Vaccaro pp 5959–5968 DOI: 10.1021/jp000705n

FT-EPR Study of Methyl Radicals Photogenerated from [Ru(Me)(SnPh3)(CO)2(iPr-DAB)] and [Pt(Me)4(iPr-DAB)]:  An Example of a Strong Excitation Wavelength Dependent CIDEP Effect Joris van Slageren, Débora M. Martino, Cornelis J. Kleverlaan, Alejandro P. Bussandri, Hans van Willigen, and Derk J. Stufkens pp 5969–5973 DOI: 10.1021/jp001032b

Photoinduced Energy and Electron Transfer in Fullerene−Oligothiophene−Fullerene Triads Paul A. van Hal, Joop Knol, Bea M. W. Langeveld-Voss, Stefan C. J. Meskers, J. C. Hummelen, and René A. J. Janssen pp 5974–5988 DOI: 10.1021/jp0012597

Theoretical and Experimental Studies of the Reaction of OH with Isoprene Philip S. Stevens and Eric SeymourZhuangjie Li pp 5989–5997 DOI: 10.1021/jp993612i

Oxidation of Phenol by Singlet Oxygen Photosensitized by the Tris(2,2‘-bipyridine)ruthenium(II) Ion Cang Li and Morton Z. Hoffman pp 5998–6002 DOI: 10.1021/jp9937104 Supporting Info

Kinetics of the O(3P) + N2O Reaction. 1. Direct Measurements at Intermediate Temperatures Arthur Fontijn, Abdellatif Goumri, and Abel FernandezWilliam R. Anderson and Nancy E. Meagher pp 6003–6012 DOI: 10.1021/jp994470v

Kinetics of the O(3P) + N2O Reaction. 2. Interpretation and Recommended Rate Coefficients Nancy E. Meagher and William R. Anderson pp 6013–6031 DOI: 10.1021/jp994471n

The Chemistry of Dichloromethane Destruction in Atmospheric-Pressure Gas Streams by a Dielectric Packed-Bed Plasma Reactor C. Fitzsimmons, F. Ismail, J. C. Whitehead, and J. J. Wilman pp 6032–6038 DOI: 10.1021/jp000354c

Where Do the Forces in Molecules Come from? A Density Functional Study of N2 and HCl J. Autschbach and W. H. E. Schwarz pp 6039–6046 DOI: 10.1021/jp9937048

Density Functional Calculation of the Electric Field Gradient in Cadmium Complexes:  Comparison with Hartree−Fock, Second-Order Møller−Plesset, and Experimental Results Jens Antony, Bjarne Hansen, Lars Hemmingsen, and Rogert Bauer pp 6047–6055 DOI: 10.1021/jp993766y

Ab Initio and Density Functional Calculations of 19F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors Ariss DerHovanessian, Paul R. Rablen, and Ahamindra Jain pp 6056–6061 DOI: 10.1021/jp000785v

Thermochemical Properties and Structure of Phenol−(H2O)1-6 and Phenoxy−(H2O)1-4 by Density Functional Theory R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões, and H. P. Diogo pp 6062–6068 DOI: 10.1021/jp0000580 Supporting Info

Structures of Protonated Arginine Dimer and Bradykinin Investigated by Density Functional Theory:  Further Support for Stable Gas-Phase Salt Bridges Eric F. Strittmatter and Evan R. Williams pp 6069–6076 DOI: 10.1021/jp000038y Supporting Info

A Theoretical Study of the Different Conformations of N,N,N‘,N‘-Tetramethylethylenediamine Ning-Bew Wong and Yu-San CheungDe-Yin WuYi Ren and Anmin TianWai-Kee Li pp 6077–6082 DOI: 10.1021/jp0003858

Electron Affinities of Selected Hydrogenated Silicon Clusters (SixHy, x = 1−7, y = 0−15) from Density Functional Theory Calculations Mark T. Swihart pp 6083–6087 DOI: 10.1021/jp000626b

Rearrangement Pathways of Arylperoxy Radicals. I. The Azabenzenes Michael J. Fadden and Christopher M. Hadad pp 6088–6094 DOI: 10.1021/jp0008492 Supporting Info

Photophysical Properties of Hydroxy-Substituted Flavothiones Fausto Elisei, João C. Lima, Fausto Ortica, Gian G. Aloisi, Manuela Costa, Emília Leitão, Isabel Abreu, António Dias, Vasco Bonifácio, Jorge Medeiros, António L. Maçanita, and Ralph S. Becker pp 6095–6102 DOI: 10.1021/jp000084y

Issue 26

Photon-Controlled Phase Partitioning of Spiropyrans Antonio A. García, Suman Cherian, Jin Park, Devens Gust, Frank Jahnke, and Rohit Rosario pp 6103–6107 DOI: 10.1021/jp0003757

Spin Contamination in Hartree−Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite Alejandro Montoya, Thanh N. Truong, and Adel F. Sarofim pp 6108–6110 DOI: 10.1021/jp000534m

MC-QCISD:  Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations Patton L. Fast and Donald G. Truhlar pp 6111–6116 DOI: 10.1021/jp000408i Supporting Info

Ab Initio Calculation of Nonbonded Interactions:  Are We There Yet? A. K. Rappé and E. R. Bernstein pp 6117–6128 DOI: 10.1021/jp0008997 Supporting Info

Dynamical Chirality and the Quantum Dynamics of Bending Vibrations of the CH Chromophore in Methane Isotopomers Roberto Marquardt, Martin Quack, and Ioannis Thanopulos pp 6129–6149 DOI: 10.1021/jp994245d

J-Coherence and Keilson−Storer Models:  Applications to the Femtosecond Dynamics of Orientational Relaxation M. F. Gelin pp 6150–6151 DOI: 10.1021/jp993445m

Evaluation of Ionic Mobilities by Coupling the Scattering on Atoms and on Electron Density Alexandre A. Shvartsburg, Bei Liu, K. W. Michael Siu, and Kai-Ming Ho pp 6152–6157 DOI: 10.1021/jp0004765

Hopping and Annihilation of 3MLCT in the Crystalline Solid of [Ru(bpy)3]X2 (X = Cl-, ClO4- and PF6-) Noriaki Ikeda, Akio Yoshimura, Minoru Tsushima, and Takeshi Ohno pp 6158–6164 DOI: 10.1021/jp0002188

Theory of Fluorescence Correlation Spectroscopy on Single Molecules Lars Edman pp 6165–6170 DOI: 10.1021/jp000100r

Substituted 1,5-Diphenyl-3-benzothiazol-2-yl-Δ2-pyrazolines:  Synthesis, X-ray Structure, Photophysics, and Cation Complexation Properties Knut Rurack, Julia L. Bricks, Burkhard Schulz, Michael Maus, Günter Reck, and Ute Resch-Genger pp 6171–6188 DOI: 10.1021/jp993404q Supporting Info

Conformational Stability of (+)-Epichlorohydrin Feng Wang and Prasad L. Polavarapu pp 6189–6196 DOI: 10.1021/jp000757c

Spectroscopy of Neurotransmitters and Their Clusters:  Phenethylamine and Amphetamine Solvation by Nonpolar, Polar, and Hydrogen-Bonding Solvents J. Yao, H. S. Im, M. Foltin, and E. R. Bernstein pp 6197–6211 DOI: 10.1021/jp000383n

Reaction Rate Constant Determination of Association Reactions Using Theoretical Calculations:  A Case Study of the HO2 + NO2 Reaction Simone Aloisio and Joseph S. Francisco pp 6212–6217 DOI: 10.1021/jp000736i

Photochemical Kinetics of Vibrationally Excited Ozone Produced in the 248 nm Photolysis of O2/O3 Mixtures Jack G. Green, Jichun Shi, and John R. Barker pp 6218–6226 DOI: 10.1021/jp000635k

The Molecular Structures and Energetics of Cl2CO, ClCO, Br2CO, and BrCO David A. DixonKirk A. PetersonJoseph S. Francisco pp 6227–6232 DOI: 10.1021/jp0005571

The n-Butonium Cation (n-C4H11+):  The Potential Energy Surface of Protonated n-Butane Pierre M. Esteves, Gabriel G. P. Alberto, Alejandro Ramírez-Solís, and Claudio J. A. Mota pp 6233–6240 DOI: 10.1021/jp001152j Supporting Info

MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl A. Peña-Gallego, P. E. Abreu, and A. J. C. Varandas pp 6241–6246 DOI: 10.1021/jp994036t

Theoretical Study of the Thermal Decomposition of N,N‘-Diacyl-N,N‘-Dialkoxyhydrazines:  A Comparison of HF, MP2, and DFT Lisa M. Thomson and Michael B. Hall pp 6247–6252 DOI: 10.1021/jp000623z

The Controversial Ground State of Tetramethyleneethane. An ab Initio CI Study E. Rodríguez, M. Reguero, and R. Caballol pp 6253–6258 DOI: 10.1021/jp000278d

Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO2+ Aquo Complexes for An = U, Np, and Pu P. Jeffrey Hay, Richard L. Martin, and Georg Schreckenbach pp 6259–6270 DOI: 10.1021/jp000519h

Density Functional Theory Study of Ultrashort and Overlong CC Single Bonds and the Lowest Nonbonding C···C Distance V. GalassoI. Carmichael pp 6271–6276 DOI: 10.1021/jp0002291

Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Alkenes:  Propene M. Pilar Pérez-Casany, Ignacio Nebot-Gil, and José Sánchez-Marín pp 6277–6286 DOI: 10.1021/jp0001034

Theoretical Study of the Molecular and Electronic Structures of Neutral Silver Bromide Clusters (AgBr)n, n = 1−9 Hongguang Zhang, Zoltan A. Schelly, and Dennis S. Marynick pp 6287–6294 DOI: 10.1021/jp000099w Supporting Info

Magnetic Coupling Constants and Spin Density Maps for Heterobinuclear Complexes GdCu(OTf)3(bdmap)2(H2O)·THF, [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and [Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O:  A Density Functional Study Feng Yan and Zhida Chen pp 6295–6300 DOI: 10.1021/jp994093m

Microscopic Models for Ultrafast Photoinduced Solvent to Dye Electron Transfer in DMA/Oxazine Solution P. O. J. Scherer pp 6301–6307 DOI: 10.1021/jp0006983

A Remarkable Alteration in the Bonding Pattern:  An HF and DFT Study of the Interactions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad Jiande Gu and Jerzy Leszczynski pp 6308–6313 DOI: 10.1021/jp000591f

Ab Initio Molecular Dynamics Shows Low-Frequency Mode Manifolds Mediate CO + CO+ CO+ + CO Electron Exchange1 Sergei Skokov and Ralph A. Wheeler pp 6314–6323 DOI: 10.1021/jp993909g

Rearrangement Pathways of Arylperoxy Radicals. 2. Five-Membered Heterocycles Michael J. Fadden and Christopher M. Hadad pp 6324–6331 DOI: 10.1021/jp0012202 Supporting Info

Theoretical Studies of Substituent and Solvent Effects on Protonation Equilibria of Benzaldehydes Ikchoon Lee, Chang Kon Kim, In Young Lee, and Chan Kyung Kim pp 6332–6337 DOI: 10.1021/jp9938361 Supporting Info

Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane Metin Balci, Michael L. McKee, and Paul von Ragué Schleyer: p 6338 DOI: 10.1021/jp001798b

Issue 27

Time-Resolved Photodissociation (TRPD) of the Naphthalene and Azulene Cations in an Ion Trap/Reflectron Weidong Cui, Boaz Hadas, Baopeng Cao, and Chava Lifshitz pp 6339–6344 DOI: 10.1021/jp000419b

Collisional Quenching and Energy Transfer of the z5DJo States of the Fe Atom Boris Nizamov and Paul J. Dagdigian pp 6345–6350 DOI: 10.1021/jp0002953

Resonance-Enhanced Multiphoton Ionization Spectroscopy of Dipeptides Rami Cohen, Beth Brauer, Eyal Nir, Louis Grace, and Mattanjah S. de Vries pp 6351–6355 DOI: 10.1021/jp000413m

Effect of Temperature and Concentration on Self-Association of Octan-1-ol Studied by Two-Dimensional Fourier Transform Near-Infrared Correlation Spectroscopy Mirosław A. Czarnecki pp 6356–6361 DOI: 10.1021/jp000407q

Weakly Coupled Proton Interactions in the Malonic Acid Radical:  Single Crystal ENDOR Analysis and EPR Simulation at Microwave Saturation Einar Sagstuen, Anders Lund, Yoshiteru Itagaki, and Jean Maruani pp 6362–6371 DOI: 10.1021/jp000282p

EPR and ENDOR Studies of Deuteron Hyperfine and Quadrupole Coupling in •CD(COOD)2:  Experimental and Theoretical Estimates of Electric Field Gradients from an α-Carbon Audun Sanderud, Einar Sagstuen, Yoshiteru Itagaki, and Anders Lund pp 6372–6379 DOI: 10.1021/jp000283h

A New Possibility of the Generalized Two-Dimensional Correlation Spectroscopy. 1. Sample−Sample Correlation Spectroscopy Slobodan Šašić, Andrzej Muszynski, and Yukihiro Ozaki pp 6380–6387 DOI: 10.1021/jp000510f

A New Possibility of the Generalized Two-Dimensional Correlation Spectroscopy. 2. Sample−Sample and Wavenumber−Wavenumber Correlations of Temperature-Dependent Near-Infrared Spectra of Oleic Acid in the Pure Liquid State Slobodan Šašić, Andrzej Muszynski, and Yukihiro Ozaki pp 6388–6394 DOI: 10.1021/jp0005118

High-resolution Laser Spectroscopy of the ν6 Fundamental Band of Jet-Cooled C2F6 M. Loroño, W. Henze, and P. B. Davies pp 6395–6397 DOI: 10.1021/jp000737a

Internal Methyl Rotation in the CH Stretching Overtone Spectra of Toluene-α-d2, -α-d1, and -d0 Henrik G. Kjaergaard and Zimei RongAllan J. McAlees, Daryl L. Howard, and Bryan R. Henry pp 6398–6405 DOI: 10.1021/jp000571d

Kinetic Study of the Reactions of Ca(1S) and Sr(1S) Atoms with Cl2 in the Temperature Ranges from Respectively 303−1038 K and 303−991 K Chris Vinckier, Joëlle Helaers, and Jan Remeysen pp 6406–6410 DOI: 10.1021/jp000212i

Oxygen Inhibition of Oscillations in the Belousov−Zhabotinsky Reaction Oliver Steinbock, Chad T. Hamik, and Bettina Steinbock pp 6411–6415 DOI: 10.1021/jp000531+

Characterization of Photoinduced Isomerization and Back-Isomerization of the Cyanine Dye Cy5 by Fluorescence Correlation Spectroscopy Jerker Widengren and Petra Schwille pp 6416–6428 DOI: 10.1021/jp000059s

Kinetic Studies of the Reactions CH3 + NO2 → Products, CH3O + NO2 → Products, and OH + CH3C(O)CH3 → CH3C(O)OH + CH3, over a Range of Temperature and Pressure Matthias Wollenhaupt and John N. Crowley pp 6429–6438 DOI: 10.1021/jp0005726

Mechanism and Stereochemistry of the Water-Exchange Reaction on Aqua Pentaammine and Aqua Pentakis-Methylamine Rhodium(III) Ions François P. Rotzinger pp 6439–6446 DOI: 10.1021/jp000560k Supporting Info

Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic:  TATB Christine J. Wu and Laurence E. Fried pp 6447–6452 DOI: 10.1021/jp001019r

Theoretical Analysis of Molecular Structure, Hydrogen Bond Strength, and Proton Transfer Energy in O−H··O Aromatic Compounds J. Palomar, J. L. G. De Paz, and J. Catalán pp 6453–6463 DOI: 10.1021/jp994067o

Conformational Equilibria of Peroxynitrous Acid in Water:  A First-Principles Molecular Dynamics Study Karel Doclo and Ursula Rothlisberger pp 6464–6469 DOI: 10.1021/jp0012193

Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 1. Charge Transfer Reactions Dmitry V. Matyushov and Gregory A. Voth pp 6470–6484 DOI: 10.1021/jp993885d

Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 2. Optical Spectra Dmitry V. Matyushov and Gregory A. Voth pp 6485–6494 DOI: 10.1021/jp9938866

Total Energy Calculations of RfCl4 and Homologues in the Framework of Relativistic Density Functional Theory S. Varga, B. Fricke, M. Hirata, and T. BaştuV. PershinaS. Fritzsche pp 6495–6498 DOI: 10.1021/jp993980m

Theoretical Study of the Anomeric Effect in CH2ClOH Kiyoyuki Omoto, Koji Marusaki, Hajime Hirao, Masahiro Imade, and Hiroshi Fujimoto pp 6499–6504 DOI: 10.1021/jp994165+

Ion Pair Interactions in Aqueous Solution:  Self-Consistent Reaction Field (SCRF) Calculations with Some Explicit Water Molecules Kwang-Hwi Cho, Kyoung Tai No, and Harold A. Scheraga pp 6505–6509 DOI: 10.1021/jp000341z

Valence Bond Structures for N2O and HCNO with Apparently Pentavalent Nitrogen Atoms Richard D. Harcourt and Axel Schulz pp 6510–6516 DOI: 10.1021/jp000202h

Issue 28

Reactions of HCO (2A‘, ν1ν2ν3 = 000, 010, 001) with Molecular Oxygen Katsuyoshi Yamasaki, Manabu Sato, Akira Itakura, Akihiro Watanabe, Teruaki Kakuda, and Ikuo Tokue pp 6517–6522 DOI: 10.1021/jp0001079

Ultrafast Dynamics of Chlorine−Water and Bromine−Water Radical Complexes Following Electron Photodetachment in Their Anionic Precursors Martina Roeselová, Uzi Kaldor, and Pavel Jungwirth pp 6523–6531 DOI: 10.1021/jp0002594

Infrared Spectroscopy and Inelastic Recoil Dynamics of OH Radicals in Complexes with ortho- and para-D2 Michael W. Todd, David T. Anderson, and Marsha I. Lester pp 6532–6544 DOI: 10.1021/jp000685p

Excited Doublet States of Electrochemically Generated Aromatic Imide and Diimide Radical Anions David Gosztola, Mark P. Niemczyk, and Walter SvecAaron S. Lukas and Michael R. Wasielewski pp 6545–6551 DOI: 10.1021/jp000706f Supporting Info

Anomalous Fragmentation of Hydrated Clusters of DNA Base Adenine in UV Photoionization Nam Joon Kim, Hyuk Kang, Gawoon Jeong, Yung Sam Kim, Kang Taek Lee, and Seong Keun Kim pp 6552–6557 DOI: 10.1021/jp000813+

Supersonic Jet Spectroscopy and Intramolecular Electronic Energy Transfer in Naphthalene−(CH2)n−Anthracene Bichromophoric Molecules Xin Wang and Donald H. LevyMordecai B. Rubin and Shammai Speiser pp 6558–6565 DOI: 10.1021/jp994007i

Two-Photon Fluorescence Excitation Spectrum of 1,6-Methano-[10]annulene Lorenzo Catani, Cristina Gellini, Laura Moroni, and Pier Remigio Salvi pp 6566–6572 DOI: 10.1021/jp000923g

Energy Transfer from N2(v) to ClN3 and a Kinetic Model for the Chain Decomposition of Chlorine Azide R. H. Jensen, A. Mann, and R. D. Coombe pp 6573–6579 DOI: 10.1021/jp992253o

Kinetics of Peroxynitric Acid Reactions with Halides at Low pH Jean-Michel Régimbal and Michael Mozurkewich pp 6580–6589 DOI: 10.1021/jp9930301 Supporting Info

Kinetic Studies of Isoprene Reactions Initiated by Chlorine Atom Inseon Suh and Renyi Zhang pp 6590–6596 DOI: 10.1021/jp000605h

Experimental Evidence for the Existence of the HO2−H2O Complex Simone Aloisio and Joseph S. FranciscoRandall R. Friedl pp 6597–6601 DOI: 10.1021/jp0006330

Unidirectional Propagation of Chemical Waves through Microgaps between Zones with Different Excitability Kenji Suzuki, Tatsuo Yoshinobu, and Hiroshi Iwasaki pp 6602–6608 DOI: 10.1021/jp0007078

Experimental and Computational Study of the OH−Isoprene Reaction:  Isomeric Branching and Low-Pressure Behavior W. Sean McGivern, Inseon Suh, Angela D. Clinkenbeard, Renyi Zhang, and Simon W. North pp 6609–6616 DOI: 10.1021/jp001163c

How Do Strong Hydrogen Bonds Affect the Acidities of Carbon Acids? An ab Initio Molecular Orbital Study J. J. Dannenberg, Lilly-Rose Paraskevas, and Vanita Sharma pp 6617–6621 DOI: 10.1021/jp994259j

Ab Initio Investigation of Strain in Group 14 Polyhedrane Clusters (MnHn:  n = 4, 6, 8, 10, 12, 16, 20, 24) Clarke W. Earley pp 6622–6627 DOI: 10.1021/jp000090u

Diradicaloids:  Description by the Spin-Restricted, Ensemble-Referenced Kohn−Sham Density Functional Method Michael Filatov and Sason Shaik pp 6628–6636 DOI: 10.1021/jp0002289

Strongly Bonded Bimolecular Complexes between HCN and HNC Antti Heikkilä and Jan Lundell pp 6637–6643 DOI: 10.1021/jp0002897

Thermochemical and Theoretical Studies of 2-Hydroxyquinoxaline, 2,3-Dihydroxyquinoxaline, and 2-Hydroxy-3-methylquinoxaline M. A. V. Ribeiro da Silva, M. A. R. Matos, C. M. A. Rio, and M. S. MirandaV. M. F. Morais pp 6644–6648 DOI: 10.1021/jp000694y

Theoretical Study of Substituent Effects on the Lewis Acid−Base Property of Aminoboranes Hajime Hirao and Hiroshi Fujimoto pp 6649–6655 DOI: 10.1021/jp0007742 Supporting Info

QM/MM Boundaries Across Covalent Bonds:  A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method Visvaldas Kairys and Jan H. Jensen pp 6656–6665 DOI: 10.1021/jp000887l

A First-Principles Study on the Structural and Electronic Properties of C36 Molecules Lan-Feng Yuan, Jinlong Yang, Ke Deng, and Qing-Shi Zhu pp 6666–6671 DOI: 10.1021/jp0009913

Structure and Conformation of Bis(methylthio)methane, (MeS)2CH2, Determined by Gas-Phase Electron Diffraction and ab Initio Methods Elizabeth M. Page, David A. Rice, Kirsten Aarset, Kolbjørn Hagen, and Anthony R. J. Genge pp 6672–6676 DOI: 10.1021/jp001561f

Issue 29

Propagation of Chemical Waves at the Boundary of Excitable and Inhibitory Fields Konstantin Agladze, Ágota Tóth, Takatoshi Ichino, and Kenichi Yoshikawa pp 6677–6680 DOI: 10.1021/jp9940553

Diffusion of Organic Molecules in the Excited Triplet States Detected by the Transient Grating with a High Wavenumber Akihiro Ukai, Noboru Hirota, and Masahide Terazima pp 6681–6688 DOI: 10.1021/jp0002547

Ultrafast Direct Photoacid−Base Reaction Liat Genosar, Boiko Cohen, and Dan Huppert pp 6689–6698 DOI: 10.1021/jp000317l

Vibrational Energy Transfer from DF(1) to Toluene. Competition between the Benzene Ring CH and Methyl Group CH Stretches H. K. Shin pp 6699–6708 DOI: 10.1021/jp0009094

The Measurement of Circular Polarization in the Near-IR Luminescence from Chiral Complexes of Yb(III) and Nd(III) Christine L. Maupin, Rachel S. Dickins, Linda G. Govenlock, Celine E. Mathieu, David Parker, J. A. Gareth Williams, and James P. Riehl pp 6709–6717 DOI: 10.1021/jp000648y

Ab Initio Calculation of Homogeneous Outer Sphere Electron Transfer Rates:  Application to M(OH2)63+/2+ Redox Couples Kevin M. Rosso and James R. Rustad pp 6718–6725 DOI: 10.1021/jp994164h

Uptake Dynamics and Diffusion of HCl in Sulfuric Acid Solution Measured in Single Levitated Microdroplets M. Schwell and H. BaumgärtelI. Weidinger, B. Krämer, H. Vortisch, L. Wöste, and T. LeisnerE. Rühl pp 6726–6732 DOI: 10.1021/jp994200c

NO3 Yield in the O(3P) + BrONO2 Reaction James B. Burkholder pp 6733–6737 DOI: 10.1021/jp9942926

Molecular Beam Scattering from Supercooled Sulfuric Acid:  Collisions of HCl, HBr, and HNO3 with 70 wt D2SO4 John R. Morris, Peter Behr, Melissa D. Antman, Bradley R. Ringeisen, Jennifer Splan, and Gilbert M. Nathanson pp 6738–6751 DOI: 10.1021/jp000105o

Rate Coefficient for the Reaction:  O + NO2 + M → NO3 + M James B. Burkholder and A. R. Ravishankara pp 6752–6757 DOI: 10.1021/jp000169z

A Measurement of the Yield of Carbon Monoxide from the Reaction of Methyl Radicals and Oxygen Atoms Jack M. Preses and Christopher FockenbergGeorge W. Flynn pp 6758–6763 DOI: 10.1021/jp000404d

Decomposition Pathways of Some 3,6-Substituted s-Tetrazines J. C. Oxley, J. L. Smith, and J. Zhang pp 6764–6777 DOI: 10.1021/jp000468o

Photoinduced Electron Transfer in Covalently Linked 1,8-Naphthalimide/Viologen Systems Thao P. Le, Joy E. Rogers, and Lisa A. Kelly pp 6778–6785 DOI: 10.1021/jp000855y

Rate Constants as a Function of Temperature and Kinetic Energy for the Reactions of Cl- with C2H5Br and n-C3H7Br Albert A. Viggiano and Anthony J. Midey pp 6786–6790 DOI: 10.1021/jp001050t

Differences in Oscillations and Sequences of Dynamical States Caused by Anion Adsorption in the Electrochemical Oxidation of Formic Acid Shengli Chen, Trish Noles, and Mark Schell pp 6791–6798 DOI: 10.1021/jp001066j

Chemical Reactivity of [(NO)n(ROH)m]+ Cluster Ions Jay P. Charlebois, Robert L. DeLeon, and James F. Garvey pp 6799–6803 DOI: 10.1021/jp001594v

Activation of Dioxygen by Halocarbon Ions T. Pradeep, Shuguang Ma, Jianwei Shen, Joseph S. Francisco, and R. Graham Cooks pp 6804–6808 DOI: 10.1021/jp001682f Supporting Info

Local Density Approximation Calculation of the Conformation and Electronic Structure of Poly(fluoroethylene)s M. S. Miao, M. L. Zhang, and V. E. Van DorenJ. J. LadikJ. W. Mintmire pp 6809–6816 DOI: 10.1021/jp9928661

Theoretical Study on the Adsorption of NH3 to Alkali Halide Clusters Masami Lintuluoto pp 6817–6823 DOI: 10.1021/jp993726u

Interaction of Acetate Anion with Hydrated Al3+ Cation:  A Theoretical Study Daniel Tunega, Georg Haberhauer, Martin Gerzabek, and Hans Lischka pp 6824–6833 DOI: 10.1021/jp000699v

Theoretical Study of the Tautomeric/Conformational Equilibrium of Aspartic Acid Zwitterions in Aqueous Solution Peter I. Nagy and Béla Noszál pp 6834–6843 DOI: 10.1021/jp0006227

Theoretical Investigation of the Neutral/Zwitterionic Equilibrium of γ-Aminobutyric Acid (GABA) Conformers in Aqueous Solution Michael Ramek and Peter I. Nagy pp 6844–6854 DOI: 10.1021/jp000628w

A Theoretical Study on the Reaction Mechanism of the Gas-Phase Decomposition of NO by NH3+ and NH4+ Yuka Kobayashi, Nobuo Tajima, and Kimihiko Hirao pp 6855–6860 DOI: 10.1021/jp9944637

The Electronic Structure of ScAl+. Ground and Low-Lying Excited States Demeter Tzeli and Aristides Mavridis pp 6861–6870 DOI: 10.1021/jp000894+

Charge-Transfer Complexes between NH3 and the Halogens F2, ClF, and Cl2:  An ab Initio Study on the Intermolecular Interaction Alfred Karpfen pp 6871–6879 DOI: 10.1021/jp000922o

Solvation Can Open the Photoisomerization Pathway for the Direct Photodissociation Reaction of Diiodomethane:  Transient Resonance Raman Observation of the Isodiiodomethane Photoproduct from Ultraviolet Excitation of Diiodomethane in the Solution Phase Xuming Zheng and David Lee Phillips pp 6880–6886 DOI: 10.1021/jp000947n

Acid−Base Properties of Fulleropyrrolidines:  Experimental and Theoretical Investigations Francis D'Souza, Melvin E. Zandler, Gollapalli R. Deviprasad, and Wlodzimierz Kutner pp 6887–6893 DOI: 10.1021/jp001081o

Experimental and Predicted Detonation Parameters for Liquid-Phase H2O2/H2O Mixtures Ray Engelke, Stephen A. Sheffield, and Lloyd L. Davis pp 6894–6898 DOI: 10.1021/jp000953j

Issue 30

Ultrafast Excited State Dynamics of Oxidized Flavins:  Direct Observations of Quenching by Purines Robert J. Stanley and Alexander W. MacFarlane IV pp 6899–6906 DOI: 10.1021/jp000003y

Comprehensive Investigation of the Photophysical Behavior of Oligopolyfurans J. Seixas de Melo, Fausto Elisei, Carlos Gartner, Gian Gaetano Aloisi, and Ralph S. Becker pp 6907–6911 DOI: 10.1021/jp994177v

Time-Resolved CIDNP and Laser Flash Photolysis Study of the Photoreactions of N-Acetyl Histidine with 2,2‘-Dipyridyl in Aqueous Solution Yuri P. Tsentalovich, Olga B. Morozova, Alexandra V. Yurkovskaya, P. J. Hore, and Renad Z. Sagdeev pp 6912–6916 DOI: 10.1021/jp000019o

Frequency−Time-Resolved Four-Wave Mixing of a Dye Molecule in Liquid Sang-Hoon Lee, June-Sik Park, and Taiha Joo pp 6917–6923 DOI: 10.1021/jp000631f

Intermolecular Interactions and Local Density Augmentation in Supercritical Solvation:  A Survey of Simulation and Experimental Results W. Song, R. Biswas, and M. Maroncelli pp 6924–6939 DOI: 10.1021/jp000888d Supporting Info

Collision Energy Resolved Penning Ionization Electron Spectroscopy of Azines:  Anisotropic Interaction of Azines with He*(23S) Atoms and Assignments of Ionic States Naoki Kishimoto and Koichi Ohno pp 6940–6950 DOI: 10.1021/jp000973l

The Visible Absorption Spectrum of 16OBr16O and 18OBr18O Isolated in Solid Ne Yu-Chang Lee and Yuan-Pern Lee pp 6951–6955 DOI: 10.1021/jp000527y

Infrared-Induced Rotamerization of Oxalic Acid Monomer in Argon Matrix Ermelinda M. S. Maçôas and Rui FaustoMika Pettersson, Leonid Khriachtchev, and Markku Räsänen pp 6956–6961 DOI: 10.1021/jp000634s

Infrared Spectroscopy of Neat Solid Ozone and That of Ozone in Interaction with Amorphous and Crystalline Water Ice H. Chaabouni, L. Schriver-Mazzuoli, and A. Schriver pp 6962–6969 DOI: 10.1021/jp0008290

Rotational Spectra of the Less Common Isotopomers, Electric Dipole Moment and the Double Minimum Inversion Potential of H2O···HCl Z. Kisiel and B. A. PietrewiczP. W. Fowler, A. C. Legon, and E. Steiner pp 6970–6978 DOI: 10.1021/jp001156o Supporting Info

Interaction of Bismuth Oxide Cluster Cations with Alkenes and Molecular Oxygen:  Bi4O6+, a Possible Reactive Center for Alkene Oxidation André Fielicke and Klaus Rademann pp 6979–6982 DOI: 10.1021/jp001257m

Theoretical Study of the Reactivity of Bismuth Oxide Cluster Cations with Ethene in the Presence of Molecular Oxygen Massimiliano Bienati, Vlasta Bonaić-Koutecký, and Piercarlo Fantucci pp 6983–6992 DOI: 10.1021/jp001258e Supporting Info

Picosecond Time-Resolved Fluorescence Spectroscopy of (Z)-1-(2-Anthryl)-2-phenylethene and Its Model Compounds:  Understanding the Photochemistry by Distinguishing between the s-cis and s-trans Rotamers Takashi Karatsu, Hajime Itoh, Atsuko Nishigaki, Keijiro Fukui, Akihide Kitamura, Shigeki Matsuo, and Hiroaki Misawa pp 6993–7001 DOI: 10.1021/jp993305c

Excited-State Dynamics and Photophysical Properties of para-Aminobenzophenone Ajay K. Singh, A. C. Bhasikuttan, Dipak K. Palit, and Jai P. Mittal pp 7002–7009 DOI: 10.1021/jp9936188 Supporting Info

IR Spectroscopic and DFT Studies on the Reactions of Laser-Ablated Nb Atoms with Carbon Dioxide Mohua Chen, Xuefeng Wang, Luning Zhang, and Qizong Qin pp 7010–7015 DOI: 10.1021/jp000134z

Photoelectrocatalytic Degradation of Sulfosalicylic Acid and Its Electrochemical Impedance Spectroscopy Investigation Hong Liu, Shaoan Cheng, Ming Wu, Hejin Wu, Jianqing Zhang, Wenzhao Li, and Chunan Cao pp 7016–7020 DOI: 10.1021/jp000171q

Identification of Radicals and Determination of Their Yields in the Radiolytic Oxidation of Glycine. Time-resolved ESR Methodology Gordon L. Hug and Richard W. Fessenden pp 7021–7029 DOI: 10.1021/jp000533u

Kinetics and Mechanism for the Reaction of Phenyl Radical with Formaldehyde Y. M. Choi, W. S. Xia, J. Park, and M. C. Lin pp 7030–7035 DOI: 10.1021/jp000780y

Kinetics and Equilibria of the Interaction of Indium(III) with Pyrocathecol Violet by Relaxation Spectrometry A. Ricciu, F. Secco, and M. VenturiniB. Garcia and J. M. Leal pp 7036–7043 DOI: 10.1021/jp0007540

Simultaneous Kinetics and Ring-down:  Rate Coefficients from Single Cavity Loss Temporal Profiles Steven S. Brown, A. R. Ravishankara, and Harald Stark pp 7044–7052 DOI: 10.1021/jp0013715

Aluminum(III) Interactions with the Acid Derivative Amino Acid Chains Jose M. Mercero, Joseph E. Fowler, and Jesus M. Ugalde pp 7053–7060 DOI: 10.1021/jp992415g

The Interaction of Protonated Diglycine with Ammonia:  A Density Functional Theory Model Study Chuanbao Zhu, Bülent Balta, Viktorya Aviyente, and Chava Lifshitz pp 7061–7067 DOI: 10.1021/jp994214i

Electron Affinity for the Most Toxic 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD):  A Density Functional Theory Study Sundaram Arulmozhiraja and Toshihiro FujiiHiroaki Tokiwa pp 7068–7072 DOI: 10.1021/jp994237x

What Is the Solvation Number of Na+ in Ammonia? An Ab Initio QM/MM Molecular Dynamics Study Teerakiat KerdcharoenBernd M. Rode pp 7073–7078 DOI: 10.1021/jp994390r

Experimental and Computational Study of Hydration Reactions of Aluminum Oxide Anion Clusters Jill R. Scott, Gary S. Groenewold, Anita K. Gianotto, and Michael T. BensonJ. B. Wright pp 7079–7090 DOI: 10.1021/jp9944435 Supporting Info

Spin-Coupled Model of the Bonding in First-Row Transition Metal Methylene Monocations François Ogliaro, Stephen D. Loades, and David L. CooperPeter B. Karadakov pp 7091–7098 DOI: 10.1021/jp994430r

Multipole Corrections To Account for Structure and Proximity Effects in Group Contribution Methods:  Octanol−Water Partition Coefficients Shiang-Tai Lin and Stanley I. Sandler pp 7099–7105 DOI: 10.1021/jp000091m

Theoretical Calculations of Band Gaps in the Aromatic Structures of Polythieno[3,4-b]benzene and Polythieno[3,4-b]pyrazine Ohyun Kwon and Michael L. McKee pp 7106–7112 DOI: 10.1021/jp000434g

Ab Initio Conformational Study of Two Lewis X Analogues Gábor I. CsonkaCarlos P. Sosa pp 7113–7122 DOI: 10.1021/jp000662a

The Structures of Difluorodiisocyanatomethane, CF2((NCO)2:  X-ray Crystallography, Gas Electron Diffraction, and Quantum Chemical Calculations Jürgen Buschmann, Dieter Lentz, Peter Luger, Matthias Röttger, and Heinz Oberhammer pp 7123–7128 DOI: 10.1021/jp0007181 Supporting Info

Fully Extended Poly(β-amino acid) Chains:  Translational Helices with Unusual Theoretical π−π* Absorption and Circular Dichroic Spectra Jon Applequist and Kimberly A. Bode pp 7129–7132 DOI: 10.1021/jp000862m

Electronic Normal Modes and Polarization Waves in Translational Polymer Helices. Application to Fully Extended Poly[(R)-β-aminobutyric acid] Chains Jon Applequist pp 7133–7139 DOI: 10.1021/jp000863e

Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR2)3; R = H, SiH3 Laurent Maron and Odile Eisenstein pp 7140–7143 DOI: 10.1021/jp0010278

Quantum Simulations of Nen−OH+ Clusters Markus Meuwly pp 7144–7150 DOI: 10.1021/jp001380d

Dielectric Enrichment of 1-(9-Anthryl)-3-(4-N,N-dimethylaniline) Propane in Hexane−Ethanol Mixtures Mazdak Khajehpour and John F. Kauffman pp 7151–7159 DOI: 10.1021/jp0014519

Time-Resolved Photodissociation (TRPD) of the Naphthalene and Azulene Cations in an Ion Trap/Relfectron Weidong Cui, Boaz Hadas, Baopeng Cao, and Chava Lifshitz: p 7160 DOI: 10.1021/jp0022813

Issue 31

From the American Chemical Society Division of Physical Chemistry pp 8–9 DOI: 10.1021/jp002395e

Formation of Buckminsterfullerene and Its Perchlorinated Fragments by Laser Ablation of Perchloroacenaphthylene Su-Yuan Xie, Rong-Bin Huang, Jie Ding, La-Jia Yu, Yu-Huang Wang, and Lan-Sun Zheng pp 7161–7164 DOI: 10.1021/jp0012395

4hJ(31P−31P) Coupling Constants through N−H+−N Hydrogen Bonds:  A Comparsion of Computed ab Initio and Experimental Data Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Ibon Alkorta, and José Elguero pp 7165–7166 DOI: 10.1021/jp001681n

(Sub)picosecond Fluorescence Upconversion Studies of Intermolecular Proton Transfer of Dipyrido[2,3-a:3‘,2‘-i]carbazole and Related Compounds D. Marks, H. Zhang, P. Borowicz, J. Waluk, and M. Glasbeek pp 7167–7175 DOI: 10.1021/jp994253u

Study of Photocarrier Generation Mechanism in Bisazo Pigments from 1,5-Diaminoanthraquinone by Electron Spin Resonance Zhongping Huang, Guoping Wang, and Qingsen YuJinhong Pan pp 7176–7180 DOI: 10.1021/jp9933727

Why Are Collision Induced Rotational Distributions Unresponsive to Kinematic Differences? Suzanne Clare, Alison J. Marks, and Anthony J. McCaffery pp 7181–7188 DOI: 10.1021/jp994392b

Dynamics of Atomic and Molecular Hydrogen Elimination from Small Alkanes Following 157-nm Excitation S. M. Wu, J. J. Lin, Y. T. Lee, and X. Yang pp 7189–7199 DOI: 10.1021/jp0004056

Improved Interpolated Correction Schemes for Dual-Level Direct Dynamics Calculation Chun-Huei Huang, Ru-Min You, Pei-Yin Lian, and Wei-Ping Hu pp 7200–7208 DOI: 10.1021/jp001273j Supporting Info

Flame Synthesis of Metal-Catalyzed Single-Wall Carbon Nanotubes Randall L. Vander WalThomas M. Ticich and Valerie E. Curtis pp 7209–7217 DOI: 10.1021/jp994304n

Diagnosis of a CH4/N2 Microwave Discharge:  Ionic and Neutral Species Michael Kareev, Michel Sablier, and Toshihiro Fujii pp 7218–7223 DOI: 10.1021/jp000162h

Absorption Spectra of Metallofullerenes M@C82 of Lanthanoids Kazuhiko Akiyama, Keisuke Sueki, Takeshi Kodama, Koichi Kikuchi, Isao Ikemoto, Motomi Katada, and Hiromichi Nakahara pp 7224–7226 DOI: 10.1021/jp000826n

Autoionization-Detected Infrared Spectroscopy of Jet-Cooled Naphthol Cations Eiji Fujimaki, Yoshiteru Matsumoto, Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 7227–7232 DOI: 10.1021/jp000827f

Infrared Depletion Spectroscopy Suggests Mode-Specific Vibrational Dynamics in the Hydrogen-Bonded Aniline−Diethyl Ether (C6H5−NH2···OC4H10) Complex P. K. Chowdhury pp 7233–7238 DOI: 10.1021/jp000871v

Kinetics of the Reaction between Acetylperoxy and Ethylperoxy Radicals M. Matti Maricq and Joseph J. Szente pp 7239–7245 DOI: 10.1021/jp9930649

OH Radical Yields from the Ozone Reaction with Cycloalkenes Jill D. Fenske, Keith T. Kuwata, K. N. Houk, and Suzanne E. Paulson pp 7246–7254 DOI: 10.1021/jp993611q Supporting Info

Atmospheric Chemistry of CF3CF=CF2:  Kinetics and Mechanism of Its Reactions with OH Radicals, Cl Atoms, and Ozone M. Mashino, Y. Ninomiya, and M. KawasakiT. J. Wallington and M. D. Hurley pp 7255–7260 DOI: 10.1021/jp000498r

Lifetime and Reorientation Measurements of 7-Azaindole and 7-Azatryptophan in Aqueous Adipic Acid Solutions:  The Significance of Pendant Functionalities in Solution Phase Association Processes L. Kelepouris and G. J. Blanchard pp 7261–7267 DOI: 10.1021/jp0009554

Heterogeneous Chemistry of HOBr on Different Types of Ice and on Ice Doped with HCl, HBr, and HNO3 at 175 K < T < 215 K L. Chaix, A. Allanic, and M. J. Rossi pp 7268–7277 DOI: 10.1021/jp001018z

Theoretical Photoabsorption Spectra of ClOOCl and Cl2O A. Toniolo, M. Persico, and D. Pitea pp 7278–7283 DOI: 10.1021/jp001142i

Gas-Phase Br2 Production in Heterogeneous Reactions of Cl2, HOCl, and BrCl with Halide−Ice Surfaces Amy K. Huff and Jonathan P. D. Abbatt pp 7284–7293 DOI: 10.1021/jp001155w

Dynamics of Chemical and Charge-Transfer Reactions of Molecular Dications:  III. Beam Scattering and Total Cross Section Data for Processes in the System CO22+ + D2 Libor Mrázek, Jan Žabka, Zdenek Dolejšek, Jan Hrušák, and Zdenek Herman pp 7294–7303 DOI: 10.1021/jp0011645

Thermal Rate Constants of the NO2 Fission Reaction of Gas Phase α-HMX:  A Direct ab Initio Dynamics Study Shaowen Zhang and Thanh N. Truong pp 7304–7307 DOI: 10.1021/jp001419e

Quantum-Admixture Model of High-Spin ↔ Low-Spin Transition for Fe(III) Complex Molecules Kuang Xiao-YuZhou Kang-Wei pp 7308–7313 DOI: 10.1021/jp992864g

Linearities in Gibbs Energies of Transfer of Alkali Metal Cations between Two Solvents and a New Aspect of Resolvation Related to Gas Phase Data Jiří RaisTatsuhiro Okada pp 7314–7323 DOI: 10.1021/jp992953t

Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II) Zexing Cao, Shuqiang Niu, and Michael B. Hall pp 7324–7332 DOI: 10.1021/jp9944841

A Force Field for Phosphoric Acid:  Comparison of Simulated with Experimental Data in the Solid and Liquid State Stéphane A. H. Spieser, Bas R. Leeflang, Loes M. J. Kroon-Batenburg, and Jan Kroon pp 7333–7338 DOI: 10.1021/jp000161p

Atomic Partitioning of Molecular Electrostatic Potentials D. S. Kosov and P. L. A. Popelier pp 7339–7345 DOI: 10.1021/jp0003407

Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree−Fock Study of the Energetics and Proton Affinities Yevgeniy Podolyan, Leonid Gorb, and Jerzy Leszczynski pp 7346–7352 DOI: 10.1021/jp000740u

Structures and Properties of the Planar G·C·G·C Tetrads:  Ab Initio HF and DFT Studies Jiande GuJerzy Leszczynski pp 7353–7358 DOI: 10.1021/jp000741m

Temporary Anion States of Dichloroalkanes and Selected Polychloroalkanes Kayvan Aflatooni, Gordon A. Gallup, and Paul D. Burrow pp 7359–7369 DOI: 10.1021/jp000848+

Molecules MH3 (M = Cr, Mo, W) Are Pyramidal:  CCSD(T) Ab Initio Study of Structure and Vibrational Dynamics Nikolai B. Balabanov and James E. Boggs pp 7370–7374 DOI: 10.1021/jp001087d

Toward a Low-Barrier Transition-Metal-Free Catalysis of Hydrogenation Reactions:  A Theoretical Mechanistic Study of HAlX4-Catalyzed Hydrogenations of Ethene (X = F, Cl, and Br) Stefan Senger and Leo Radom pp 7375–7385 DOI: 10.1021/jp001226r Supporting Info

Molecular Vibrations of Pteridine and Two Symmetric Tetraazanaphthalenes Jeanette K. Hurst, Paul Wormell, George B. Bacskay, and Anthony R. Lacey pp 7386–7397 DOI: 10.1021/jp001222m

Theoretical 13C NMR Spectra of IPR Isomers of Fullerenes C60, C70, C72, C74, C76, and C78 Studied by Density Functional Theory Guangyu Sun and Miklos Kertesz pp 7398–7403 DOI: 10.1021/jp001272r

Liquid−Liquid Equilibria of Dendrimer in Polar Solvent Jeong Gyu Jang, Si-Tae Noh, and Young Chan Bae pp 7404–7407 DOI: 10.1021/jp994376e

Reactions of Tantalum Oxide Cluster Cations with 1-Butene, 1,3-Butadiene, and Benzene K. A. Zemski, R. C. Bell, and A. W. Castleman, Jr.: p 7408 DOI: 10.1021/jp0021603

Issue 32

Simulation of a Liquid State Photoinduced Enol-Keto Tautomerization Involving Long-Range Proton Transfer J. D. Geerlings, C. A. G. O. Varma, and M. C. van Hemert pp 7409–7419 DOI: 10.1021/jp000664v

Water−Ethanol Mixtures at Different Compositions and Temperatures. A Dieletric Relaxation Study P. Petong, R. Pottel, and U. Kaatze pp 7420–7428 DOI: 10.1021/jp001393r

Role of Hydrogen-Bonded Adducts in Excited-State Proton-Transfer Processes J. Carlos Penedo, Manuel Mosquera, and Flor Rodríguez-Prieto pp 7429–7441 DOI: 10.1021/jp001473v Supporting Info

The Electronic Spectroscopy of 2,2‘-Binaphthyl in Solution, Cryogenic Matrix and Supersonic Jet Joanne L. Del Riccio, Fangtong Zhang, Anthony R. Lacey, and Scott H. Kable pp 7442–7451 DOI: 10.1021/jp000166m

Mechanisms of Solvent Shifts, Pressure Shifts, and Inhomogeneous Broadening of the Optical Spectra of Dyes in Liquids and Low-Temperature Glasses Indrek Renge pp 7452–7463 DOI: 10.1021/jp000176n

A Hole-Burning Study of the Zero-Field Splitting of the Triplet Ground and Excited States of 2,2-Dinaphthylcarbene in n-Heptane and n-Hexane at 1.7 K B. Kozankiewicz and M. AloshynaM. Orrit and Ph. TamaratA. D. Gudmundsdottir and M. S. Platz pp 7464–7468 DOI: 10.1021/jp000453q

Hydrogen Bonds and Hydrogen-Bonded Chains in Complexes of 3-(Hydroxymethyl)-2,2‘-biphenol with N-Bases. FTIR and 1H NMR Studies Grzegorz Wojciechowski, Grzegorz Schroeder, Georg Zundel, and Bogumil Brzezinski pp 7469–7472 DOI: 10.1021/jp0008804

Colors of Ag+-Exchanged Zeolite A Roland Seifert, Ruedi Rytz, and Gion Calzaferri pp 7473–7483 DOI: 10.1021/jp000905z

Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices Thomas M. Halasinski, Douglas M. Hudgins, Farid Salama, and Louis J. AllamandolaThomas Bally pp 7484–7491 DOI: 10.1021/jp0011544 Supporting Info

Stepwise and Concerted Pathways in Thermal and Photoinduced Electron-Transfer/Bond-Breaking Reactions Cyrille Costentin, Marc Robert, and Jean-Michel Savéant pp 7492–7501 DOI: 10.1021/jp994426f

Uptake of Gas-Phase SO2, H2S, and CO2 by Aqueous Solutions J. Boniface, Q. Shi, Y. Q. Li, J. L. Cheung, O. V. Rattigan, and P. DavidovitsD. R. Worsnop, J. T. Jayne, and C. E. Kolb pp 7502–7510 DOI: 10.1021/jp000479h

Molecular Orbital Model for Ion Polar-Molecule Capture Collisions Ming Xu, Stephanie Dillon, J. Daniel Kimel, and Ralph C. Dougherty pp 7511–7517 DOI: 10.1021/jp0005266

Kinetic Study of the External Heavy-Atom Quenching of Fluorescence in Liquid Solution under High Pressure Masami Okamoto pp 7518–7524 DOI: 10.1021/jp000535e

A Theoretical Analysis of the Reaction between Vinyl and Acetylene:  Quantum Chemistry and Solution of the Master Equation James A. MillerStephen J. KlippensteinStruan H. Robertson pp 7525–7536 DOI: 10.1021/jp000687+

Reaction-Path Dynamics Calculations of the NH3 + O(3P) Hydrogen Abstraction Reaction J. Espinosa-García pp 7537–7544 DOI: 10.1021/jp000908b

Determination of the Second-Order Rate Constant for the Reduction of Dopamine Quinone with Ascorbic Acid David Sopchak and Barry Miller pp 7545–7548 DOI: 10.1021/jp0010738

In-Phase Synchronization of Chemical and Mechanical Oscillations in Self-Oscillating Gels Ryo Yoshida, Masami Tanaka, Satoko Onodera, Tomohiko Yamaguchi, and Etsuo Kokufuta pp 7549–7555 DOI: 10.1021/jp0011600

Cavity Ring-Down Spectroscopy and Relative Rate Study of Reactions of HCO Radicals with O2, NO, NO2, and Cl2 at 295 K Yuki Ninomiya, Masashi Goto, Satoshi Hashimoto, Yoshihisa Kagawa, Kazunari Yoshizawa, and Masahiro KawasakiTimothy J. Wallington and Michael D. Hurley pp 7556–7564 DOI: 10.1021/jp001188b

Heterogeneous Interaction of SO2 on H2O2-Ice Films at 190−210 K Liang Chu, Guowang Diao, and Liang T. Chu pp 7565–7573 DOI: 10.1021/jp001323k

Reactivity of Gaseous XeF+ Ions with Acetonitrile. A Joint Mass Spectrometric and Theoretical Study of Isomeric C2H3NF+ and C2H3NXe+ Cations Marina Attinà, Fulvio Cacace, Antonella Cartoni, and Marzio Rosi pp 7574–7579 DOI: 10.1021/jp001823d

Ab Initio Gas-Phase Acidities of NaH, MgH2, and AlH3 Robert J. Hinde pp 7580–7585 DOI: 10.1021/jp994138j

Ab Initio Topological Analysis of the Electronic Density in Proponium Cations Nora Okulik, Nélida Peruchena, Pierre M. Esteves, Claudio Mota, and Alicia H. Jubert pp 7586–7592 DOI: 10.1021/jp9941662

The Nature of Tunnel Splitting Mediated by Stacked Aromatics Mikyung Lee, Michael J. Shephard, Steven M. Risser, Satyam Priyadarshy, Michael N. Paddon-Row, and David N. Beratan pp 7593–7599 DOI: 10.1021/jp994372+ Supporting Info

Heats of Formation of Hydrofluorocarbons Obtained by Gaussian-3 and Related Quantum Chemical Computations Naomi L. Haworth, Michael H. Smith, George B. Bacskay, and John C. Mackie pp 7600–7611 DOI: 10.1021/jp000475c Supporting Info

A Conformational Study of the α-l-Aspartate-Containing Dipeptide Carlos Alemán pp 7612–7616 DOI: 10.1021/jp000590n

Structures and Bonding in Silane Derivatives with One Alkali Atom L. F. Pacios, O. Gálvez, and P. C. Gómez pp 7617–7624 DOI: 10.1021/jp0008896

Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution Kenneth B. Wiberg, Simon Clifford, William L. Jorgensen, and Michael J. Frisch pp 7625–7628 DOI: 10.1021/jp000944a Supporting Info

A Magnetic Resonance Study of Complex Formation between the Neutral Phenalenyl Radical and Alkali Metal Ions in Dilute Alcohol Solutions David W. Dwyer, Michael F. Ciraolo, David C. Gilbert, and David C. Doetschman pp 7629–7634 DOI: 10.1021/jp0009857

The Electron Localization Function Signature of the Amide Bond Exhibits Nitrogen Lone Pair Character D. B. Chesnut pp 7635–7638 DOI: 10.1021/jp000998k

Intermolecular Reactivity Trends Using the Concept of Group Softness Sailaja Krishnamurty and Sourav Pal pp 7639–7645 DOI: 10.1021/jp0010280

Theoretical Study on the Reaction Mechanism of CO2 with Mg Der-Yan Hwang and Alexander M. Mebel pp 7646–7650 DOI: 10.1021/jp0010839 Supporting Info

Energetics of Br−H−Br- Formation from HBr Dimer Anion:  An ab Initio Study A. Rauk and D. A. Armstrong pp 7651–7658 DOI: 10.1021/jp001151r

M3+ Lanthanide Cation Solvation by Acetonitrile:  The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations M. Baaden, F. Berny, C. Madic, and G. Wipff pp 7659–7671 DOI: 10.1021/jp001352v Supporting Info

Energy Barriers for Alkaline Hydrolysis of Carboxylic Acid Esters in Aqueous Solution by Reaction Field Calculations Chang-Guo Zhan, Donald W. Landry, and Rick L. Ornstein pp 7672–7678 DOI: 10.1021/jp001459i

Molecular Geometries at Sixth Order Møller−Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries? Yuan He and Dieter Cremer pp 7679–7688 DOI: 10.1021/jp0014770

Gas-Phase Molecular Structure of Corannulene, C20H10. An Electron-Diffraction Study Augmented by ab Initio and Normal Coordinate Calculations Lise Hedberg, Kenneth Hedberg, Pei-chao Cheng, and Lawrence T. Scott pp 7689–7694 DOI: 10.1021/jp0015527 Supporting Info

Bifurcation Structure in the Hydrogen Peroxide−Sulfite System Ichiro Hanazaki, Nobuko Ishibashi, Hiroko Mori, and Yoshifumi Tanimoto pp 7695–7699 DOI: 10.1021/jp0012045

Dipolar-Chemical Shift and Rotational Resonance 13C NMR Studies of the Carboxyl−Methylene Carbon Spin Pair in Solid Phenylacetic Acid and Potassium Hydrogen Bisphenylacetate David L. Bryce and Roderick E. Wasylishen pp 7700–7710 DOI: 10.1021/jp0013661

Issue 33

Determination of Triplet Quantum Yields from Triplet−Triplet Annihilation Fluorescence Sergei M. Bachilo and R. Bruce Weisman pp 7711–7714 DOI: 10.1021/jp001877n

Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States Jaan Laane pp 7715–7733 DOI: 10.1021/jp0009002

A Computational Study of the Apparent Discrepancy between the Solid-State and Gas-Phase Value of the C−C Bond in Cubane Jan Dillen pp 7734–7737 DOI: 10.1021/jp0010841

Full Dimensional Ab Initio Dynamics Calculations of Electron Capture Processes of the H4+ Ion Hiroto Tachikawa pp 7738–7743 DOI: 10.1021/jp0005219

Qualitative Features of Electron Transfer Reaction for High Viscosity of Solvent and Low Activation Barrier Akira Okada pp 7744–7750 DOI: 10.1021/jp0006328

A Brownian Oscillator Approach to the Kennard−Stepanov Relation Y. Zhao and R. S. Knox pp 7751–7761 DOI: 10.1021/jp001686k

MCD of Nonaromatic Cyclic π-Electron Systems. 3.1 The Perimeter Model for Low-Symmetry “Unaromatic” and “Ambiaromatic” Molecules Derived from 4N-Electron [n]Annulenes Jörg Fleischhauer, Udo Höweler, and Josef Michl pp 7762–7775 DOI: 10.1021/jp000116h

MCD of Nonaromatic Cyclic π-Electron Systems. 4.1 Explicit Relations between Molecular Structure and Spectra Jörg Fleischhauer and Josef Michl pp 7776–7784 DOI: 10.1021/jp000117+

Charge-Transfer Formation and Geometry of the Naphthalene−Trimethylamine van der Waals Complex Darren P. Andrews, Godfrey S. Beddard, and Benjamin J. Whitaker pp 7785–7792 DOI: 10.1021/jp0010334

Size Effects on Photodissociation and Caging of Hydrogen Bromide Inside or on the Surface of Large Inert Clusters:  From One to Three Icosahedral Argon Layers Petr Slavíek, Petra Žďánská, and Pavel JungwirthReinhard Baumfalk and Udo Buck pp 7793–7802 DOI: 10.1021/jp001262q

Surface Enhanced Raman Scattering and Normal Coordinate Analysis of 1,10-Phenanthroline Adsorbed on Silver Sols Maurizio Muniz-Miranda pp 7803–7810 DOI: 10.1021/jp001578y

Reactivity and Structure of Hydrogenated Carbon Cluster Ions CnHx+ (n = 18, 20, 24; x = 4−12) Derived from Polycyclic Aromatic Hydrocarbons by Splitting off H• Atoms:  Reactions with Dimethyl Disulfide Xinghua Guo and Hans-Friedrich Grützmacher pp 7811–7820 DOI: 10.1021/jp0008288

The Pressure Dependence of the OH Radical Yield from Ozone−Alkene Reactions Jill D. Fenske, Alam S. Hasson, Suzanne E. Paulson, Keith T. Kuwata, Andy Ho, and K. N. Houk pp 7821–7833 DOI: 10.1021/jp001100u

Mechanistic Study of CO2 Photoreduction in Ti Silicalite Molecular Sieve by FT-IR Spectroscopy N. Ulagappan and H. Frei pp 7834–7839 DOI: 10.1021/jp001470i

A New Method of Determining the Nonempirical Potential Functions - Application to an Ionic Fragmentation Reaction of tert-butyl Chloride in Aqueous Solution Toshio Watanabe and Osamu Kikuchi pp 7840–7846 DOI: 10.1021/jp9935790

New Channels in the Reaction Mechanism of the Atmospheric Oxidation of Toluene Victor Hugo Uc, Isidoro García-Cruz, Alfonso Hernández-Laguna, and Annik Vivier-Bunge pp 7847–7855 DOI: 10.1021/jp993678d

Rearrangements of 2-Nitrobenzyl Compounds. 1. Potential Energy Surface of 2-Nitrotoluene and Its Isomers Explored with ab Initio and Density Functional Theory Methods Yuri V. Il'ichev and Jakob Wirz pp 7856–7870 DOI: 10.1021/jp000261v Supporting Info

An Ab Initio and Density Functional Theory Investigation of the Structures and Energetics of Halide Ion−Alcohol Complexes in the Gas Phase B. Bogdanov and T. B. McMahon pp 7871–7880 DOI: 10.1021/jp000776m Supporting Info

Gas-Phase Reaction Pathways of Aluminum Organometallic Compounds with Dimethylaluminum Hydride and Alane as Model Systems Brian G. Willis and Klavs F. Jensen pp 7881–7891 DOI: 10.1021/jp000967p

Dimethyldioxirane, Carbonyl Oxide, and the Transition State Connecting Them:  Electronic Structures, Relative Energies, and Vibrational Frequencies Seung-Joon KimHenry F. Schaefer III pp 7892–7897 DOI: 10.1021/jp001153b

Nuclear Dynamics Discrete Variable Representation Study of the Equilibrium Isotope Effect on H2 Binding in M(η2-H2)Ln Complexes:  An Effective Theoretical Way To Account for Anharmonicity Laia Torres, Ricard Gelabert, Miquel Moreno, and José M. Lluch pp 7898–7905 DOI: 10.1021/jp001327p

Intercompartmental Electron Exchange in Geometrically-Constrained Ru−Os Triads Built around Diethynylated Aryl Hydrocarbons Abdelkrim El-ghayoury, Anthony Harriman, and Raymond Ziessel pp 7906–7915 DOI: 10.1021/jp000675o Supporting Info

Computationally Efficient Methodology To Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes. W. Sean McGivern, Agnes Derecskei-Kovacs, Simon W. North, and Joseph S. Francisco: p 7916 DOI: 10.1021/jp002317r

Issue 34

Nonadiabatic Trajectories at an Exhibition Michael D. Hack and Donald G. Truhlar pp 7917–7926 DOI: 10.1021/jp001629r

Photolysis and Spectroscopy of Vibrationally Excited C−H Overtones of CHFCl2 Aviva Melchior, Xiangling Chen, Ilana Bar, and Salman Rosenwaks pp 7927–7933 DOI: 10.1021/jp000791r

Solvation Statics and Dynamics in Electrolyte Solutions. The Ion−Solvent Exchange Model R. Argaman, T. Molotsky, and D. Huppert pp 7934–7943 DOI: 10.1021/jp000917k

Anharmonic Vibrational Spectroscopy Calculations for Novel Rare-Gas-Containing Compounds:  HXeH, HXeCl, HXeBr, and HXeOH Jan LundellGalina M. Chaban and R. Benny Gerber pp 7944–7949 DOI: 10.1021/jp000786n

Association Forms of NO in Sodium Ion-Exchanged A-Type Zeolite:  Temperature-Dependent Q-Band EPR Spectra Hidenori Yahiro, Anders Lund, Roland Aasa, Nikolas P. Benetis, and Masaru Shiotani pp 7950–7956 DOI: 10.1021/jp0009709

Gas-Phase 1H NMR Studies of Internal Rotation Barriers and Conformer Stabilities of N-Ethyl, N-Methylthioamides Angela N. Taha, Susan M. Neugebauer-Crawford, and Nancy S. True pp 7957–7963 DOI: 10.1021/jp001297q

Manganese Carbonyl Nitrosyl Complexes in Solid Argon:  Infrared Spectra and Density Functional Calculations Xuefeng Wang, Mingfei Zhou, and Lester Andrews pp 7964–7973 DOI: 10.1021/jp001370c

Vibrational Relaxation of OH and OD Stretching Vibrations of Phenol and Its Clusters Studied by IR−UV Pump−Probe Spectroscopy Takayuki Ebata, Atsushi Iwasaki, and Naohiko Mikami pp 7974–7979 DOI: 10.1021/jp0015022

Elucidation, by Scanning Microcalorimetry, of the Detailed Mechanism of the Thermal Rearrangement of [18]Annulene into Benzene and 1,2-Benzo-1,3,7-cyclooctatriene. Determination and Interpretation of the Thermochemical and Kinetic Parameters of the Three Consecutive Reactions Implicated Jean F. M. OthJean-Marie Gilles pp 7980–7994 DOI: 10.1021/jp000443p

Kinetics and Mechanism of the Carbonate Ion Inhibited Aqueous Ozone Decomposition Attila Nemes, István Fábián, and Rudi van Eldik pp 7995–8000 DOI: 10.1021/jp000972t

Photodissociation of IO (355 nm) and OIO (532 nm):  Quantum Yields for O(3P) and I(2PJ) Production Trevor Ingham, Melanie Cameron, and John N. Crowley pp 8001–8010 DOI: 10.1021/jp001166p

Reactions of Fe(CO)3 and Fe(CO)4 with C2Cl4 in the Gas Phase Monitored by Transient Infrared Spectroscopy:  Formation of Fe(CO)4(C2Cl4), Fe(CO)3(C2Cl4)2, and Novel Chloride Complexes Resulting from the Oxidative Addition of C2Cl4 David L. Cedeño and Eric Weitz pp 8011–8026 DOI: 10.1021/jp0011894

Reaction Chemistry in the Afterglow of an Oxygen−Helium, Atmospheric-Pressure Plasma James Y. Jeong, Jaeyoung Park, Ivars Henins, Steve E. Babayan, Vincent J. Tu, Gary S. Selwyn, Guowen Ding, and Robert F. Hicks pp 8027–8032 DOI: 10.1021/jp0012449

Controlling Chaos with Artificial Neural Network:  Numerical Studies and Experiments István Z. Kiss and Vilmos Gáspár pp 8033–8037 DOI: 10.1021/jp001316w

FTIR Study of N2O3 on Porous Glass at Room Temperature Michihiro Mochida and Barbara J. Finlayson-Pitts pp 8038–8044 DOI: 10.1021/jp001484o

Unexpected Phenomena in the Mercury(II)−Chlorite Ion System:  Formation and Kinetic Role of the HgClO2+ Complex István Fábián and Dóra SzücsGilbert Gordon pp 8045–8049 DOI: 10.1021/jp0015832 Supporting Info

Radiative and Nonradiative Excited State Relaxation Channels in Squaric Acid Derivatives Bearing Differently Sized Donor Substituents:  A Comparison of Experiment and Theory Claudia Gude and Wolfgang Rettig pp 8050–8057 DOI: 10.1021/jp000139w

Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels−Alder Reaction Hong Hu, Mark N. Kobrak, Changsen Xu, and Sharon Hammes-Schiffer pp 8058–8066 DOI: 10.1021/jp000449e

Complexation of Na+ and K+ to Aromatic Amino Acids:  A Density Functional Computational Study of Cation-π Interactions Robert C. Dunbar pp 8067–8074 DOI: 10.1021/jp000524l

Thermochemistry of the Reactions F+(3P, 1D) + PH3 in the Gas Phase Francisco Fernández-Morata, Manuel Alcamí, Leticia González, and Manuel Yáñez pp 8075–8080 DOI: 10.1021/jp000674w

Artificial Neural Network Approach to Predict the Solubility of C60 in Various Solvents István Z. Kiss, Géza Mándi, and Mihály T. Beck pp 8081–8088 DOI: 10.1021/jp000739v Supporting Info

Density Functional Study of the Interactions between Dihydrogen and Pdn (n = 1−4) Clusters Irena Efremenko, Ernst D. German, and Moshe Sheintuch pp 8089–8096 DOI: 10.1021/jp0009195

Structures of NO2+(H2O)n and (HNO3)(H3O+)(H2O)n-2 (n = 2−4) Clusters R. C. Binning, Jr. and Yasuyuki Ishikawa pp 8097–8104 DOI: 10.1021/jp0010987 Supporting Info

The Shielding Constants and Scalar Couplings in N−H···O=C and N−H···N=C Hydrogen Bonded Systems:  An ab Initio MO Study Magdalena Pecul, Jerzy Leszczynski, and Joanna Sadlej pp 8105–8113 DOI: 10.1021/jp001251x

Ab Initio Molecular Orbital and Density Functional Studies on the Stable Structures and Vibrational Properties of trans- and cis-Azobenzenes Noriyuki Kurita, Shigenori Tanaka, and Satoshi Itoh pp 8114–8120 DOI: 10.1021/jp001307n

Unimolecular Decomposition of the 2-Oxepinoxy Radical:  A Key Seven-Membered Ring Intermediate in the Thermal Oxidation of Benzene Michael J. Fadden and Christopher M. Hadad pp 8121–8130 DOI: 10.1021/jp0017238 Supporting Info

A Carbon-13 and Deuterium NMR Investigation of Solid Platinum−Ethylene Complexes:  Zeise's Salt and Pt(η2-C2H4)(PPh3)2 Guy M. Bernard, Roderick E. Wasylishen, and Andrew D. Phillips pp 8131–8141 DOI: 10.1021/jp994439t

Solid State Polymerization of Acetylene at High Pressure and Low Temperature Chad C. Trout and J. V. Badding pp 8142–8145 DOI: 10.1021/jp000198+

Excited State Properties of Donor−Acceptor Substituted trans-Stilbenes:  The meta-Amino Effect Frederick D. Lewis and Wilfried Weigel pp 8146–8153 DOI: 10.1021/jp001665q

Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water Manuel Marquez, Frank Mari,, and Carlos A. Gonzalez,: p 8154 DOI: 10.1021/jp002138+

Issue 35

Photodissociation Dynamics of Hydrated Ni2+ Clusters:  Ni2+(H2O)n (n = 4−7) Christopher J. Thompson, John Husband, Fernando Aguirre, and Ricardo B. Metz pp 8155–8159 DOI: 10.1021/jp001554r

Reactions of Laser-Ablated Palladium and Platinum Atoms with Nitric Oxide:  Infrared Spectra and Density Functional Calculations of MNO+,0,- and M(NO)2 in Solid Argon and Neon Angelo Citra and Lester Andrews pp 8160–8172 DOI: 10.1021/jp000796o

Laser Desorption/Ionization of Transition Metal Atoms and Oxides from Solid Argon Lester Andrews, Andreas Rohrbacher, Christopher M. Laperle, and Robert E. Continetti pp 8173–8177 DOI: 10.1021/jp001261y

Zero Electron Kinetic Energy Spectroscopy and Theoretical Calculations of InNH3 Gretchen K. Rothschopf, Jimmye Shannon Perkins, Shenggang Li, and Dong-Sheng Yang pp 8178–8182 DOI: 10.1021/jp001916v

Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and Diffusion T. de los Arcos, M. Castillo, C. Domingo, V. J. Herrero, M. M. Sanz, and I. Tanarro pp 8183–8193 DOI: 10.1021/jp0010177

Experimental and Modeling Study of Premixed Atmospheric-Pressure Dimethyl Ether−Air Flames E. W. Kaiser, T. J. Wallington, and M. D. HurleyJ. PlatzH. J. Curran, W. J. Pitz, and C. K. Westbrook pp 8194–8206 DOI: 10.1021/jp994074c

Role of Dibromomalonic Acid in the Photosensitivity of the Ru(bpy)32+-Catalyzed Belousov−Zhabotinsky Reaction Vladimir K. Vanag, Anatol M. Zhabotinsky, and Irving R. Epstein pp 8207–8215 DOI: 10.1021/jp001418m

A Novel Method to Correlate Layer Charge and the Catalytic Activity of 2:1 Dioctahedral Smectite Clays in Terms of Binding the Interlayer Cation Surrounded by Monohydrate Abhijit Chatterjee, Takashi Iwasaki, and Takeo Ebina pp 8216–8223 DOI: 10.1021/jp001029s

Acid−Base-Driven Multilevel Switching of Electronic Coupling in 2,4-Dimethylene Five-Member Heterocycles Slawomir Z. Janicki and Peter A. Petillo pp 8224–8226 DOI: 10.1021/jp002231y Supporting Info

Spectroscopic and Theoretical Determination of the Electronic Structure of Anisole, Thioanisole, and Methoxy- and Methylthiobenzonitriles:  A Contribution to the Study of Organic Conducting Polymers Maurizio Dal Colle and Giuseppe DistefanoDerek JonesAlberto Modelli pp 8227–8235 DOI: 10.1021/jp000392w

Adiabatic One- and Two-Photon Excited States in Phenylene-Based Conjugated Oligomers:  A Quantum-Chemical Study Stoyan Karabunarliev, Martin Baumgarten, and Klaus Müllen pp 8236–8243 DOI: 10.1021/jp0006678

NMR Shielding Calculations across the Periodic Table:  Diamagnetic Uranium Compounds. 1. Methods and Issues Georg Schreckenbach, Stephen K. Wolff, and Tom Ziegler pp 8244–8255 DOI: 10.1021/jp001143a

Energy Gaps of α,α‘-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods Marcos A. De Oliveira, Hélio A. Duarte, Jean-Michel Pernaut, and Wagner B. De Almeida pp 8256–8262 DOI: 10.1021/jp001252p

Six Structures of the Hydrazine Dimer Volker Dyczmons pp 8263–8269 DOI: 10.1021/jp0014059

Structures, Intramolecular Rotation Barriers, and Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) of Chlorinated Methyl Hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH) Hongyan Sun, Chiung-Ju Chen, and Joseph W. Bozzelli pp 8270–8282 DOI: 10.1021/jp0013917

Accounting for Environmental Effects in ab Initio Calculations of Proton Transfer Barriers Markus A. Lill, Michael C. Hutter, and Volkhard Helms pp 8283–8289 DOI: 10.1021/jp001550m

Carbon-13 Chemical-Shift Tensors in Polycyclic Aromatic Compounds. 9.1 Biphenylene Dewey H. Barich, Anita M. Orendt, Ronald J. Pugmire, and David M. Grant pp 8290–8295 DOI: 10.1021/jp001911y

Photochemical and Photophysical Deactivation of 2,4,6-Triaryl-1,3,5-triazines Frank Elbe, Juergen Keck, Anja P. Fluegge, Horst E. A. Kramer, Peter Fischer, Pascal Hayoz, David Leppard, Gerhard Rytz, Wolfgang Kaim, and Michael Ketterle pp 8296–8306 DOI: 10.1021/jp000086i

Infrared (ATR) Study of Hydrogen Bonding in Solutions Containing Water and Ethylene Carbonate Paula A. Brooksby and W. Ronald Fawcett pp 8307–8314 DOI: 10.1021/jp000551b

Photoinduced Charge Transfer between Tetracyano-Anthraquino-Dimethane Derivatives and Conjugated Polymers for Photovoltaics Gerald Zerza, Markus C. Scharber, Christroph J. Brabec, and N. Serdar SariciftciRafael Gómez, José L. Segura, and Nazario MartínVojislav I. Srdanov pp 8315–8322 DOI: 10.1021/jp000729u

Issue 36

Structural Change at the Onset of Microsolvation:  Rotational Spectroscopy of HCN···HCN−SO3 D. L. Fiacco, S. W. Hunt, and K. R. Leopold pp 8323–8327 DOI: 10.1021/jp001983p Supporting Info

Molecular Assembly in Ordered Mesoporosity:  A New Class of Highly Functional Nanoscale Materials Jun Liu, Yongsoon Shin, Zimin Nie, Jeong Ho Chang, Li-Qiong Wang, Glen E. Fryxell, William D. Samuels, and Gregory J. Exarhos pp 8328–8339 DOI: 10.1021/jp0009812

Role of Probe Molecule Structure in Sensing Solution Phase Interactions in Ternary Systems J. J. Tulock and G. J. Blanchard pp 8340–8345 DOI: 10.1021/jp001025n

Mechanisms and Relative Rates of MX2* Chemiluminescence in the Reactions of Ca, Sr, and Ba(1S) Atoms with Dihalogen Molecules P. Kierzkowski and A. KowalskiD. Wren and M. Menzinger pp 8346–8352 DOI: 10.1021/jp001465e

On the Structure and Stability of Gas-Phase Cluster Ions SiF3+(CO)n, SiF3OH2+(SiF4)n, SiF4H+(SiF4)n, and F-(SiF4)n Kenzo Hiraoka, Masayuki Nasu, Akihito Minamitsu, and Akitaka ShimizuShinichi Yamabe pp 8353–8359 DOI: 10.1021/jp000525d

Photolysis of Ketene at 193 nm and the Rate Constant for H + HCCO at 297 K G. P. Glass, S. S. Kumaran, and J. V. Michael pp 8360–8367 DOI: 10.1021/jp000782i

A Theoretical Investigation of the Decomposition Mechanism of Pyridyl Radicals Ruifeng Liu, Thomas T.-S. Huang, James Tittle, and Daohong Xia pp 8368–8374 DOI: 10.1021/jp000821q

Accurate ab Initio Calculations on the Rate Constants of the Direct Hydrogen Abstraction Reaction C2H + H2 → C2H2 + H Xiang Zhang, Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-chung Sun pp 8375–8381 DOI: 10.1021/jp001324c

Unimolecular Reactions of Protonated Hydrogen Peroxide:  A Quantum Chemical Survey Elisabeth Leere Øiestad, Jeremy N. Harvey, and Einar Uggerud pp 8382–8388 DOI: 10.1021/jp000480g

The Low-Lying Excited States of Pyridine Zheng-Li Cai and Jeffrey R. Reimers pp 8389–8408 DOI: 10.1021/jp000962s Supporting Info

Application of Density Functional Theory to the Study of the Reaction of NO with Char-Bound Nitrogen during Combustion Alejandro Montoya, Thanh N. Truong, and Adel F. Sarofim pp 8409–8417 DOI: 10.1021/jp001045p

Is There a Minimum Polarizability Principle in Chemical Reactions? Uwe Hohm pp 8418–8423 DOI: 10.1021/jp0014061

Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1 State:  A Theoretical Insight into Its Photophysics Juan Angel Organero, Miquel Moreno, Lucía Santos, José Maria Lluch, and Abderrazzak Douhal pp 8424–8431 DOI: 10.1021/jp001671m

Atom−Bond Transition:  Transferability of Atomic Length Scales P. Ganguly pp 8432–8444 DOI: 10.1021/jp001719w

Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures:  Two-Electron Systems and Processes Xavier Fradera and Miquel DuranJordi Mestres pp 8445–8454 DOI: 10.1021/jp001741p

Issue 37

Editorial Mostafa A. El-Sayed p 8455 DOI: 10.1021/jp002987x

Absorption Spectrum and Cross Sections of the Allyl Radical Measured Using Cavity Ring-Down Spectroscopy:  The à ← Band Kenichi Tonokura and Mitsuo Koshi pp 8456–8461 DOI: 10.1021/jp001129y

Effect of Solutes on Single-Bubble Sonoluminescence in Water Muthupandian Ashokkumar, Lawrence A. Crum, C. Allen Frensley, Franz Grieser, Thomas J. Matula, William B. McNamara III, and Kenneth S. Suslick pp 8462–8465 DOI: 10.1021/jp000463r

Spectroscopy and IVR in the S1 State of Jet-Cooled p-Alkoxyphenols G. N. Patwari, S. Doraiswamy, and S. Wategaonkar pp 8466–8474 DOI: 10.1021/jp000851t

Matrix Infrared Spectra and Density Functional Calculations for GaNO, InNO, and TlNO Lester Andrews, Mingfei Zhou, and Xuefeng Wang pp 8475–8479 DOI: 10.1021/jp001579q

Methylenecyclopropane−Boron Trifluoride van der Waals Complexes; an Infrared and DFT Study Wouter A. Herrebout, Roman Szostak, and Benjamin J. van der Veken pp 8480–8488 DOI: 10.1021/jp001677b Supporting Info

Solubility of HBr in H2SO4/H2O and HNO3/H2SO4/H2O Solutions Jörg Kleffmann, Karl H. Becker, Rolf Bröske, Dieter Rothe, and Peter Wiesen pp 8489–8495 DOI: 10.1021/jp000815u

Photoinduced Reactions in the Ion−Molecule Complexes Mg+−XCH3 (X = F, Cl) Xin Yang, Yihua Hu, and Shihe Yang pp 8496–8504 DOI: 10.1021/jp0009296 Supporting Info

Unimolecular Reactions of Proton-Bound Cluster Ions:  Competition between Dissociation and Isomerization in the Ethanol−Acetonitrile Dimer Richard A. Ochran, Alagappan Annamalai, and Paul M. Mayer pp 8505–8511 DOI: 10.1021/jp001051l

Kinetic and Mechanistic Study of OH- and Cl-Initiated Oxidation of Two Unsaturated HFCs:  C4F9CH=CH2 and C6F13CH=CH2 E. Vésine, V. Bossoutrot, A. Mellouki, G. Le Bras, J. Wenger, and H. Sidebottom pp 8512–8520 DOI: 10.1021/jp0013199

Experimental Observation of Internal Signal Stochastic Resonance in the Belousov−Zhabotinsky Reaction Yongjun Jiang, Shi Zhong, and Houwen Xin pp 8521–8523 DOI: 10.1021/jp0013208

Reduction Potentials and Kinetics of β-Fragmentation Reactions of 4-Substituted Benzoylthiyl Radicals Rong Zhao, Johan Lind, Gábor Merényi, Mats Jonsson, and Trygve E. Eriksen pp 8524–8526 DOI: 10.1021/jp001444k

Adsorption of Ammonia on Soot at Low Temperatures Annabel H. Muenter and Birgit G. Koehler pp 8527–8534 DOI: 10.1021/jp0017339

Kinetics of Hydrogen Abstraction from Chloromethanes by the Hydroxyl Radical:  A Computational Study Asit K. Chandra and Tadafumi Uchimaru pp 8535–8539 DOI: 10.1021/jp000210y Supporting Info

Using Genetic Programming To Solve the Schrödinger Equation Dmitrii E. Makarov and Horia Metiu pp 8540–8545 DOI: 10.1021/jp000695q

Density-Functional Theory and Car-Parinello Study of Electronic, Structural, and Dynamical Properties of the Hexapyrrole Molecule Renato Colle and Alessandro Curioni pp 8546–8550 DOI: 10.1021/jp000661i

Theoretical Study of Intramolecular Hydrogen Transfer in Thioformohydroxamic Acid and Its Aceto and Fluoro-Substituted Derivatives Szu-Jen Yen and Jia-Jen Ho pp 8551–8557 DOI: 10.1021/jp001026f

Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-:  A Qualitative Rule To Predict Success or Failure of GGAs O. V. Gritsenko, B. Ensing, P. R. T. Schipper, and E. J. Baerends pp 8558–8565 DOI: 10.1021/jp001061m

Testing the Condon Approximation for Electron Transfer via the Mulliken−Hush Model Mohamad M. Toutounji and Mark A. Ratner pp 8566–8569 DOI: 10.1021/jp001271z

Guanine−Cytosine Base Pairs in Parallel-Stranded DNA:  An ab Initio Study of the Keto−Amino Wobble Pair versus the Enol−Imino Minor Tautomer Pair Daniel Barsky and Michael E. Colvin pp 8570–8576 DOI: 10.1021/jp001420d Supporting Info

Excited-State Dipole Moment of 7-Aminocoumarins as Determined from Time-Resolved Microwave Dielectric Absorption Measurements Anunay Samanta and Richard W. Fessenden pp 8577–8582 DOI: 10.1021/jp001676j

Theoretical Studies of the Radiation Products of Hydroxyproline Fuqiang Ban, James W. Gauld, and Russell J. Boyd pp 8583–8592 DOI: 10.1021/jp001692g Supporting Info

Electronic Excitation in a Saturated Chain:  An MS-CASPT2 Treatment of the Anti Conformer of n-Tetrasilane Raül Crespo and Manuela MerchánJosef Michl pp 8593–8599 DOI: 10.1021/jp001973o

Simultaneous Kinetics and Ring-down:  Rate Coefficients from Single Cavity Loss Temporal Profiles Steven S. Brown, A. R. Ravishankara, and Harald Stark: p 8600 DOI: 10.1021/jp002646j

Ionization Energy of Methylene Revisited:  Improved Values for the Enthalpy of Formation of CH2 and the Bond Dissociation Energy of CH3 via Simultaneous Solution of the Local Thermochemical Network Branko Ruscic, Maritoni Litorja, and Robert L. Asher: p 8600 DOI: 10.1021/jp002858g

Issue 38

[6-6]-Closed versus [6-5]-Open Isomers of Imino- and Methanofullerenes:  A Comparison with Pristine C60 and (C59N)• Dirk M. Guldi, Hartmut Hungerbühler, and Ian CarmichaelKlaus-Dieter AsmusMichele Maggini pp 8601–8608 DOI: 10.1021/jp0016838

Pressure-Dependent NMR Spectroscopy Indicates That Internal Rotation of Gas-Phase Formamide Follows Statistical Kinetics Angela N. Taha and Nancy S. True pp 8609–8616 DOI: 10.1021/jp001666i

Transformations in Crystalline Ammonium Nickel Tutton Salt Induced by Infrared Hole Burning Yun-Hwan Cha and Herbert L. Strauss pp 8617–8621 DOI: 10.1021/jp001914a

Resonance-Enhanced Multiphoton Electron Detachment (REMPED) Study of Carbon Anions up to C21- M. Ohara, D. Kasuya, H. Shiromaru, and Y. Achiba pp 8622–8626 DOI: 10.1021/jp0010637

Matrix-Isolation FTIR Spectroscopic and DFT Studies of the XMNN (X=Cl, Br, M=Cu, Ni) Molecules Mohua Chen, Mingfei Zhou, Luning Zhang, and Qizong Qin pp 8627–8631 DOI: 10.1021/jp001171t

Polarized Electronic Spectroscopy and Photophysical Properties of 9,10-Bis(phenylethynyl)anthracene Marcia Levitus and Miguel A. Garcia-Garibay pp 8632–8637 DOI: 10.1021/jp001483w Supporting Info

Structure and Dynamics of 9(10H)-Acridone and Its Hydrated Clusters. I. Electronic Spectroscopy Masaaki Mitsui and Yasuhiro Ohshima pp 8638–8648 DOI: 10.1021/jp001047+

Structure and Dynamics of 9(10H)-Acridone and Its Hydrated Clusters. II. Structural Characterization of Hydrogen-Bonding Networks Masaaki Mitsui and Yasuhiro OhshimaShun-ichi Ishiuchi, Makoto Sakai, and Masaaki Fujii pp 8649–8659 DOI: 10.1021/jp0010482

Structure and Dynamics of 9(10H)-Acridone and Its Hydrated Clusters. III. Microscopic Solvation Effects on Nonradiative Dynamics Masaaki Mitsui, Yasuhiro Ohshima, and Okitsugu Kajimoto pp 8660–8670 DOI: 10.1021/jp001049u

The O−H Stretching Δν = 3, 4, and 5 Vibrational Overtones and Conformational Study of 2-Butanol Shucheng Xu, Yonglin Liu, Guohe Sha, Cuohao Zhang, and Jinchun Xie pp 8671–8676 DOI: 10.1021/jp001529l

The Infrared and Ultraviolet Spectra of Individual Conformational Isomers of Biomolecules:  Tryptamine Joel R. Carney and Timothy S. Zwier pp 8677–8688 DOI: 10.1021/jp001433r

Reactions of Laser-Ablated Osmium and Ruthenium Atoms with Nitric Oxide in Neon and Argon. Matrix Infrared Spectra and Density Functional Calculations of Os(NO)1-3, Ru(NO)1-3, NOsO, NRuO, OsNO+ and RuNO+ Angelo Citra and Lester Andrews pp 8689–8701 DOI: 10.1021/jp001700t

Rotational Spectrum and Structure of 1,2-Dichloro-3,3,4,4-tetrafluorocyclobutene:  Comparison of Spectroscopy, Diffraction, and ab Initio Results Adam W. Van Wynsberghe, Sean A. Peebles, Rebecca A. Peebles, and Robert L. Kuczkowski pp 8702–8708 DOI: 10.1021/jp001857l Supporting Info

A New Method for the Measurement of Low Concentrations of OH/O2- Radical Species in Water by High-LET Pulse Radiolysis. A Time-Resolved Chemiluminescence Study V. Wasselin-Trupin, G. Baldacchino, S. Bouffard, E. Balanzat, M. Gardès-Albert, Z. Abedinzadeh, D. Jore, S. Deycard, and B. Hickel pp 8709–8714 DOI: 10.1021/jp000462z

Chemical Instability Induced by an Electric Field Frank Fecher, Friedemann W. Schneider, and Arno F. Münster pp 8715–8722 DOI: 10.1021/jp000911v

Depletion Kinetics of Chromium Atoms by Sulfur Dioxide Roy E. McClean pp 8723–8729 DOI: 10.1021/jp001101m

Gas Phase Reactions of HONO with NO2, O3, and HCl:  Ab Initio and TST Study Xin Lu, J. Park, and M. C. Lin pp 8730–8738 DOI: 10.1021/jp001610o

Theoretical Calculations of the Proton Affinities of n-Alkylamines, n-Alkyl Thiols, and n-Alcohols and the Ammonium Affinities of the n-Alcohols Axel Patrick Ligon pp 8739–8743 DOI: 10.1021/jp000215v

Using Valence Bond Theory to Understand Electronic Excited States:  Application to the Hidden Excited State (21Ag) of C2nH2n+2 (n = 2−14) Polyenes Wei Wu, David Danovich, Avital Shurki, and Sason Shaik pp 8744–8758 DOI: 10.1021/jp000847h

Valence and Rydberg States of FO:  An ab Initio Search for Electronic Transitions Ian C. Lane and Andrew J. Orr-Ewing pp 8759–8764 DOI: 10.1021/jp0009103

Theoretical Study on Structures and Stability of Si2P2 Isomers Xu-ri Huang, Yi-hong Ding, Ze-sheng Li, and Chia-chung Sun pp 8765–8772 DOI: 10.1021/jp000979a

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes Florent Louis, Carlos A. Gonzalez, Robert E. Huie, and Michael J. Kurylo pp 8773–8778 DOI: 10.1021/jp001225z Supporting Info

A General Reaction Path Dual-Level Direct Dynamics Calculation of the Reaction of Hydroxyl Radical with Dimethyl Sulfide S. SekušakP. PiecuchR. J. Bartlett and M. G. Cory pp 8779–8786 DOI: 10.1021/jp001417u

Mechanism and Stereochemistry of the Water Exchange Reactions on Aqua Amine Complexes of Chromium(III):  The Role of the “Spectator” Ligands François P. Rotzinger pp 8787–8795 DOI: 10.1021/jp001503u Supporting Info

A Theoretical Study of the Low-Lying States of the Anionic and Protonated Ionic Forms of Urocanic Acid Christopher S. PageMassimo OlivucciManuela Merchán pp 8796–8805 DOI: 10.1021/jp001667a

Lifetimes of Metastable Dianions:  CN22-, C42-, and CO32- Thomas Sommerfeld pp 8806–8813 DOI: 10.1021/jp0017590

Thermal-Induced Microstructural Changes of Nickel−Iron Cyanide C. W. Ng, J. Ding, L. Wang, L. M. Gan, and C. H. Quek pp 8814–8822 DOI: 10.1021/jp000881w

Diffusion of Dioxygen in Alkanes and Cycloalkanes Bruce A. Kowert, Nhan C. Dang, Joshua P. Reed, Kurtis T. Sobush, and Louis G. Seele III pp 8823–8828 DOI: 10.1021/jp001145v

The Theoretical Basis of the Kinetic Method from the Point of View of Finite Heat Bath Theory Julia Laskin and Jean H. Futrell pp 8829–8837 DOI: 10.1021/jp001556b

Molecular Dissociation in Deuterium Sulfide under High Pressure:  Infrared and Raman Study Mami Sakashita, H. Fujihisa, H. Yamawaki, and K. Aoki pp 8838–8842 DOI: 10.1021/jp001625m

Issue 39

DFT-Based Regioselectivity Criteria for Cycloaddition Reactions Alessandro Ponti pp 8843–8846 DOI: 10.1021/jp002279b

Exciton Annihilation in J-Aggregates Probed by Femtosecond Fluorescence Upconversion Johannes Moll, William J. Harrison, Donald V. Brumbaugh, and Annabel A. Muenter pp 8847–8854 DOI: 10.1021/jp993154d

Concentration Fluctuations in Ethanol/Dodecane Mixtures. A Light-Scattering and Ultrasonic Spectroscopy Study U. Dürr, S. Z. Mirzaev, and U. Kaatze pp 8855–8862 DOI: 10.1021/jp000263f

Excited-State Double Proton Transfer in 3-Formyl-7-azaindole:  Role of the nπ* State in Proton-Transfer Dynamics Pi-Tai Chou, Guo-Ray Wu, Ching-Yen Wei, Mei-Ying Shiao, and Yun-I Liu pp 8863–8871 DOI: 10.1021/jp001807g

Neon Matrix Isolation Electron Spin Resonance and Theoretical Studies of the Various Isotopomers of the CH3Mg Radical Allan J. McKinley and Emmanuel Karakyriakos pp 8872–8881 DOI: 10.1021/jp001773c

Matrix-Isolation Fourier Transform Infrared and Theoretical Studies of Laser-Ablated Sc Atom Reactions with Water Molecules Luning Zhang, Jian Dong, and Mingfei Zhou pp 8882–8886 DOI: 10.1021/jp001836r

Matrix Infrared Spectra and Density Functional Calculations of Manganese and Rhenium Carbonyl Neutral and Anion Complexes Lester Andrews, Mingfei Zhou, and Xuefeng WangCharles W. Bauschlicher, Jr. pp 8887–8897 DOI: 10.1021/jp001943l

Computational and Experimental Infrared Spectra of 1,4-Dinitropiperazine and Vibrational Mode Assignment Suhithi M. Peiris, Richard C. Mowrey, Craig A. Thompson, and T. P. Russell pp 8898–8907 DOI: 10.1021/jp002020t

FTIR Spectroscopic Investigation of the Mechanism and Kinetics of the Heterogeneous Reactions of NO2 and HNO3 with Soot U. Kirchner, V. Scheer, and R. Vogt pp 8908–8915 DOI: 10.1021/jp0005322

Temperature Dependence of O(1D) Quantum Yields from the Photolysis of Ozone between 295 and 338 nm Geoffrey D. Smith, Luisa T. Molina, and Mario J. Molina pp 8916–8921 DOI: 10.1021/jp001006d

Products of the Gas-Phase Reactions of OH Radicals with p-Xylene and 1,2,3- and 1,2,4-Trimethylbenzene: Effect of NO2 Concentration Heidi L. Bethel, Roger Atkinson, and Janet Arey pp 8922–8929 DOI: 10.1021/jp001161s

Synergistic Effects of Sonolysis Combined with Ozonolysis for the Oxidation of Azobenzene and Methyl Orange Hugo Destaillats, A. J. Colussi, Jiju M. Joseph, and Michael R. Hoffmann pp 8930–8935 DOI: 10.1021/jp001415+

Photodissociation of O3 around 309 nm Nori Taniguchi, Kenshi Takahashi, and Yutaka Matsumi pp 8936–8944 DOI: 10.1021/jp001706i

Rate Coefficients for the OH + CF3I Reaction between 271 and 370 K Mary K. Gilles, R. K. Talukdar, and A. R. Ravishankara pp 8945–8950 DOI: 10.1021/jp001827i

Fractal Considerations in Chromatography:  Column Efficiency and the Multimicrocolumn System Yves Claude Guillaume, Jean-François Robert, Eric Peyrin, and Christiane Guinchard pp 8951–8954 DOI: 10.1021/jp0005165

Using Sanderson's Principle to Estimate Global Electronic Properties and Bond Energies of Hydrogen-Bonded Complexes Soledad Gutiérrez-Oliva, Pablo Jaque, and Alejandro Toro-Labbé pp 8955–8964 DOI: 10.1021/jp000777e

Combined Mass Spectrometric and ab Initio Study of the Point Contacts between 9-Methyladenine and the Amide Group I. Galetich, S. G. Stepanian, V. Shelkovsky, M. Kosevich, Yu. P. Blagoi, and L. Adamowicz pp 8965–8971 DOI: 10.1021/jp000755s

Excited State Dipole Moment of PRODAN as Determined from Transient Dielectric Loss Measurements A. Samanta and R. W. Fessenden pp 8972–8975 DOI: 10.1021/jp0009960

Electrostatics for Exploring Hydration Patterns of Molecules. 3. Uracil Shridhar R. Gadre and K. BabuAlistair P. Rendell pp 8976–8982 DOI: 10.1021/jp001146n

On the Structure and Vibrational Spectrum of Tetrabromothiophene Frank Blockhuys, Bart Rousseau, Luc D. Peeters, Christiaan Van Alsenoy, and Herman J. GeiseOlga N. KataevaBenjamin Van der Veken and Wouter A. Herrebout pp 8983–8988 DOI: 10.1021/jp0012606

Cyclic Delocalization of the Oxygen Lone Pair Electrons in the Unusual Structures of Disilaoxirane and 1,3-Cyclodisiloxane Jing Ma and Satoshi Inagaki pp 8989–8994 DOI: 10.1021/jp0014014

Quantum-Chemical Studies of Fluoroethanes: Vibrational Assignments, Isolated CH Stretching Frequencies, Valence Force Constants, and Bond Length Relationships Donald C. McKean pp 8995–9008 DOI: 10.1021/jp001605k Supporting Info

Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene Fernando Vila, Piotr Borowski, and Kenneth D. Jordan pp 9009–9016 DOI: 10.1021/jp001969c

A Theoretical Determination of the Heats of Formation of Furan, Tetrahydrofuran, THF-2-yl, and THF-3-yl David FellerJames A. Franz pp 9017–9025 DOI: 10.1021/jp001972w

Heats of Formation for Cyclic C4Fn, n = 4−8, and Their Cations Charles W. Bauschlicher, Jr. and Alessandra Ricca pp 9026–9028 DOI: 10.1021/jp002135x

Modeling with Molecular Pseudoconnectivity Descriptors. A Useful Extension of the Intrinsic I-State Concept Lionello Pogliani pp 9029–9045 DOI: 10.1021/jp001191v

Thermal Reversion Mechanism of N-Functionalized Merocyanines to Spiropyrans:  A Solvatochromic, Solvatokinetic, and Semiempirical Study James T. C. Wojtyk, Adnaan Wasey, Peter M. Kazmaier, Shmaryahu Hoz, and Erwin Buncel pp 9046–9055 DOI: 10.1021/jp001533x Supporting Info

Atom-Bond Transition:  Transferability of Atomic Length Scales P. Ganguly: p 9056 DOI: 10.1021/jp003043a

Issue 40

Probing Photoinduced Intersystem Crossing by Two-Color, Double Resonance Single Molecule Spectroscopy Douglas S. English, Elizabeth J. Harbron, and Paul F. Barbara pp 9057–9061 DOI: 10.1021/jp001992y

A Road Map for the Calculation of Molecular Binding Energies Thom H. Dunning, Jr. pp 9062–9080 DOI: 10.1021/jp001507z

Deactivation Rate Constants of OH(X2Πi, v = 1−4) by Collisions of NH3 Katsuyoshi Yamasaki, Akihiro Watanabe, Teruaki Kakuda, and Ikuo Tokue pp 9081–9086 DOI: 10.1021/jp000172i

Picosecond Hydrogen Transfer in the Phenol-(NH3)n=1-3 Excited State G. Grégoire, C. Dedonder-Lardeux, C. Jouvet, S. Martrenchard, A. Peremans, and D. Solgadi pp 9087–9090 DOI: 10.1021/jp001475f

Electron Spin Polarization after Photolysis of AIBN in Solution:  Initial Spatial Radical Separation Anton N. Savitsky and Henning PaulAnatoly I. Shushin pp 9091–9100 DOI: 10.1021/jp001902p

Three-Dimensional Spectroscopy of Vibrational Energy Relaxation in Liquid Methanol Lawrence K. Iwaki and Dana D. Dlott pp 9101–9112 DOI: 10.1021/jp002246w

Two-Dimensional Fluorescence Correlation Spectroscopy. I. Analysis of Polynuclear Aromatic Hydrocarbons in Cyclohexane Solutions Kenichi Nakashima, Satoshi Yashuda, Yukihiro Ozaki, and Isao Noda pp 9113–9120 DOI: 10.1021/jp9939165

Evidence of Dynamical Jahn−Teller Effect on Triphenylene Radical Cation:  Resonance Raman Spectrum and ab Initio Quantum-Chemical Calculations Tamas Keszthelyi, Gurusamy Balakrishnan, and Robert WilbrandtW. Atom YeeFabrizia Negri pp 9121–9129 DOI: 10.1021/jp000672b

Pair Population Analysis within AIM Theory Roberto BochicchioRobert PonecLuis Lain and Alicia Torre pp 9130–9135 DOI: 10.1021/jp001062e

Influence of External Electric Fields on Reaction Fronts in the Iodate−Arsenous Acid System Lenka Forštová, Hana Ševíková, Miloš Marek, and John H. Merkin pp 9136–9143 DOI: 10.1021/jp001157g

Structure of a Transient Neutral Histidine Radical in Solution:  EPR Continuous-Flow Studies in a Ti3+/EDTA−Fenton System and Density Functional Calculations Günter Lassmann, Leif A. Eriksson, Friedhelm Lendzian, and Wolfgang Lubitz pp 9144–9152 DOI: 10.1021/jp001437w

Raman Spectrum of Mass-Selected Terbium Dimers in Argon Matrixes Li Fang, Xiaoyu Chen, Xiaole Shen, and John R. Lombardi pp 9153–9155 DOI: 10.1021/jp001661l

Reactions of Laser-Ablated Ag and Au Atoms with Carbon Monoxide:  Matrix Infrared Spectra and Density Functional Calculations on Ag(CO)n (n = 2, 3), Au(CO)n (n = 1, 2) and M(CO)n+ (n = 1−4; M = Ag, Au) Binyong Liang and Lester Andrews pp 9156–9164 DOI: 10.1021/jp001833e

Jet-Cooled Laser-Induced Fluorescence Spectroscopy of Some Alkoxy Radicals Christopher C. Carter, Jeffrey R. Atwell, Sandhya Gopalakrishnan, and Terry A. Miller pp 9165–9170 DOI: 10.1021/jp001835z

Laser-Induced Formation, Fragmentation, Coalescence, and Delayed Ionization of the C59N Heterofullerene Nigel L. Clipston, Tracy Brown, Yury Y. Vasil‘ev, Mark P. Barrow, Rainer Herzschuh, Uwe Reuther, Andreas Hirsch, and Thomas Drewello pp 9171–9179 DOI: 10.1021/jp001837j

The à ← (1 + 1) Resonance-Enhanced Multiphoton Ionization Spectrum of the NO·C2H6 and NO·(C2H6)2 Complexes Sophia E. Daire, Jérôme Lozeille, Stuart D. Gamblin, and Timothy G. Wright pp 9180–9183 DOI: 10.1021/jp001858d

Photoionization Spectroscopy of the Zinc Monoethyl Radical and Its Cation Michael B. Pushkarsky, Vadim L. Stakhursky, and Terry A. Miller pp 9184–9190 DOI: 10.1021/jp0021188

Study of Contact Ion Pairs of Supersaturated Magnesium Sulfate Solutions Using Raman Scattering of Levitated Single Droplets Yun-Hong Zhang and Chak K. Chan pp 9191–9196 DOI: 10.1021/jp0013659

Structures, Rotational Barriers, and Thermodynamic Properties of C2 Vinyl and Chlorovinyl Alcohols and Additivity Groups Li Zhu, Chiung-Ju Chen, and Joseph W. Bozzelli pp 9197–9206 DOI: 10.1021/jp001531c

Direct Ab Initio Dynamics Studies of the Reaction Paths and Rate Constants of Hydrogen Atom with Germane and Silane Xin Yu, Shen-Min Li, Ze-Sheng Li, and Chia-Chung Sun pp 9207–9212 DOI: 10.1021/jp0004314

Elucidation of the Mechanism of Supramolecular Chirality Inversion in Bis(zinc porphyrin) by Dynamic Approach Using CD and 1H NMR Spectroscopy Victor V. Borovkov, Juha M. Lintuluoto, and Yoshihisa Inoue pp 9213–9219 DOI: 10.1021/jp001722f

G2 Molecular Orbital Study of [H3AlXH]- (X = NH, PH, AsH, O, S, and Se) and H3AlYH (Y = OH, SH, SeH, F, Cl, and Br) Donor−Acceptor Complexes Abdellah Jarid and Abderrahim Boutalib pp 9220–9225 DOI: 10.1021/jp000893h

Raman Spectroscopic Study on the Conformation of 1,2-Dimethoxyethane in the Liquid Phase and in Aqueous Solutions Nikolay Goutev, Keiichi Ohno, and Hiroatsu Matsuura pp 9226–9232 DOI: 10.1021/jp001340+

Methyl Group Internal Rotation Dynamics:  Overtone Study of Gaseous Methylpyridine-2-αd2 and -3-αd2 A. Bergeat, D. Cavagnat, C. Lapouge, and L. Lespade pp 9233–9243 DOI: 10.1021/jp001414h

A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes:  Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction Asit K. Chandra and Tadafumi Uchimaru pp 9244–9249 DOI: 10.1021/jp001815x

Theoretical Studies of the Kinetic and Thermodynamic Stabilities of Isomers of HXGeS (X = H, F, Cl, and Br) in the Gas Phase Chiu-Ling Lin, Ming-Der Su, and San-Yan Chu pp 9250–9259 DOI: 10.1021/jp0018302

Calorimetric and Theoretical Determination of Standard Enthalpies of Formation of Dimethoxy- and Trimethoxybenzene Isomers M. A. R. Matos and M. S. MirandaV. M. F. Morais pp 9260–9265 DOI: 10.1021/jp001928g

Toward a General Theory of Hydrogen Bonding:  The Short, Strong Hydrogen Bond [HOH···OH]- Lynne C. Remer and Jan H. Jensen pp 9266–9275 DOI: 10.1021/jp002726n

The Photochemistry of Sulfur Analogues of Dialkyldiazomalonates John R. Snoonian and Matthew S. Platz pp 9276–9280 DOI: 10.1021/jp001626e

Issue 41

Photochemical and Photophysical Properties of Fac-Re(I) Tricarbonyl Complexes:  A Comparison of Monomer and Polymer Species with −ReI(CO)3Phen Chromophores E. Wolcan and G. Ferraudi pp 9281–9286 DOI: 10.1021/jp001135u

Exploring the Potential Energy Surface Associated with the HBr Loss from 2-Bromobutane Radical Cations M. C. Oliveira and M. A. Almoster FerreiraO. Mó and M. YáñezH. Audier pp 9287–9294 DOI: 10.1021/jp001402w

Reactions of Laser-Ablated Boron Atoms with Methyl Halides in Excess Argon. Infrared Spectra and Density Functional Theory Calculations on CH3BX, CH2BX, and CHBX (X = F,Cl,Br) Dominick V. Lanzisera and Lester Andrews pp 9295–9301 DOI: 10.1021/jp0017689

VCl4 Revisited:  ESR and Photolysis in Solid Hydrogen, Neon, and Argon; Formation of VH4 John T. Graham, Li Li, and W. Weltner, Jr. pp 9302–9306 DOI: 10.1021/jp0020079

Efficient Non-Radiative Deactivation and Conformational Flexibility of meso-Diaryloctaalkylporphyrins in the Excited Triplet State Joakim Andréasson, Hanna Zetterqvist, Johan Kajanus, Jerker Mårtensson, and Bo Albinsson pp 9307–9314 DOI: 10.1021/jp0015574

Understanding the Role of Adsorption in the Reaction of Cyclopentadiene with an Immobilized Dienophile Eugene W. L. Chan, Muhammad N. Yousaf, and Milan Mrksich pp 9315–9320 DOI: 10.1021/jp000545f

A Theoretical Examination of the Isomerization Pathways for HBrO3 Isomers Sujata Guha and Joseph S. Francisco* pp 9321–9327 DOI: 10.1021/jp001604s

Crystal Nucleation and Growth in Large Clusters of SeF6 from Molecular Dynamics Simulations Yaroslav Chushak and Lawrence S. Bartell pp 9328–9336 DOI: 10.1021/jp002107e

Deliquescence, Efflorescence, and Water Activity in Ammonium Nitrate and Mixed Ammonium Nitrate/Succinic Acid Microparticles James M. Lightstone, Timothy B. Onasch, and Dan ImreSusan Oatis pp 9337–9346 DOI: 10.1021/jp002137h

Reaction Pathways for the Oxidation of Methanol to Formaldehyde by an Iron−Oxo Species Kazunari Yoshizawa and Yoshihisa Kagawa pp 9347–9355 DOI: 10.1021/jp0012552 Supporting Info

G3(MP2) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Bi- and Tricyclic C8 and C10 Hydrocarbons. The Bicyclo[3.3.0]octenes and Triquinacenes Donald W. Rogers and Frank J. McLafferty pp 9356–9361 DOI: 10.1021/jp001735t

Ab Initio Study and NBO Interpretation of the Anomeric Effect in CH2(XH2)2 (X = N, P, As) Compounds Luis Carballeira and Ignacio Pérez-Juste pp 9362–9369 DOI: 10.1021/jp001937p

Model Proton-Coupled Electron Transfer Reactions in Solution:  Predictions of Rates, Mechanisms, and Kinetic Isotope Effects Hélène Decornez and Sharon Hammes-Schiffer pp 9370–9384 DOI: 10.1021/jp001967s

Electron Transfer in Aromatic Solvents:  The Importance of Quadrupolar Interactions I. Read, A. Napper, M. B. Zimmt, and D. H. Waldeck pp 9385–9394 DOI: 10.1021/jp001727c

Comment on “Energy-Resolved Collision-Induced Dissociation of Fe2(CO)y+ (y = 1−9)” Martin K. Beyer and Julie A. Leary pp 9395–9396 DOI: 10.1021/jp001067b

Issue 42

Non-Statistical Chemical Reactions:  The Isomerization over Low Barriers in Methyl and Ethyl Cyclohexanones Tomas Baer and Alan R. Potts pp 9397–9402 DOI: 10.1021/jp000173a

Decay Dynamics of H Atoms in Solid Hydrogen at 4.2 K. Controlling Factor of Tunneling Reaction H + para-H2 → para-H2 + H Tetsuo Miyazaki, Shoji Mori, Toshimitsu Nagasaka, Jun Kumagai, Yasuyuki Aratono, and Takayuki Kumada pp 9403–9407 DOI: 10.1021/jp000440c

Tunable Photophysical Properties of Two 2,2‘-Bipyridine-Substituted Pyrene Derivatives Tirapattur Soujanya, Annie Philippon, Stéphanie Leroy, Martine Vallier, and Frédéric Fages pp 9408–9414 DOI: 10.1021/jp000658z

Molecular Dynamics of Monomeric Water Dissolved in Very Hydrophobic Solvents:  the Current State of the Art of Vibrational Spectroscopy Analyzed from Analytical Model and MD Simulations Y. Danten, T. Tassaing, and M. Besnard pp 9415–9427 DOI: 10.1021/jp001091p

Infrared Chemiluminescence Study of the Reaction of Hydroxyl Radical with Acetaldehyde and the Secondary Reactions of Acetyl Radical with NO2, OH, and H Nadezhda I. Butkovskaya and Donald W. Setser pp 9428–9435 DOI: 10.1021/jp001705q

Photodissociation of Acetone in Air:  Dependence on Pressure and Wavelength. Behavior of the Excited Singlet State Martin Emrich and Peter Warneck pp 9436–9442 DOI: 10.1021/jp001873i

Conformational Flexibility of the Disaccharide α-d-Manp-(1→3)-β-d-Glcp-OMe Employing Molecular Dynamics Simulations and trans-Glycosidic 3JC,H from NMR Experiment Christer Höög and Göran Widmalm pp 9443–9447 DOI: 10.1021/jp0018697

Incorporation of Thermal Rotation of Drifting Ions into Mobility Calculations:  Drastic Effect for Heavier Buffer Gases Alexandre A. Shvartsburg, Stefan V. Mashkevich, and K. W. Michael Siu pp 9448–9453 DOI: 10.1021/jp001753a

Energy Transfer in Li*(3p)−H2 Collisions Solomon Bililign and Brian C. HattawayNeri GeumGwang-Hi Jeung pp 9454–9458 DOI: 10.1021/jp0020992

Photochemical Syn−Anti Isomerization Reaction in 1-Methyl-N4-hydroxycytosine. An Experimental Matrix Isolation and Theoretical Density Functional Theory Study Tetyana Stepanenko, Leszek Lapinski, Andrzej L. Sobolewski, Maciej J. Nowak, and Borys Kierdaszuk pp 9459–9466 DOI: 10.1021/jp001595n Supporting Info

Temperature and Pressure Dependence of Line Widths and Integrated Absorption Intensities for the O2 a1Δg − X3Σg- (0,0) Transition Stuart M. Newman and Andrew J. Orr-EwingDavid A. Newnham and John Ballard pp 9467–9480 DOI: 10.1021/jp001640r

NMR Paramagnetic Relaxation Enhancement:  ZFS-Limit Behavior for S = 3/2 J. C. Miller, S. M. Abernathy, L. L. Lohr, and R. R. Sharp pp 9481–9488 DOI: 10.1021/jp001685s

Complete Structure of Gauche 1,1,2,2-Tetrafluoroethane Determined by Microwave Spectroscopy Belén Maté, Angela Hight Walker, and R. D. SuenramNorman C. Craig pp 9489–9493 DOI: 10.1021/jp001913i

Investigation of Solvent Isotope Effects on Raman and Fluorescence Intensity of LDS750 in CH3OH and CD3OD Fritz J. Knorr, Mark H. Wall, and Jeanne L. McHale pp 9494–9499 DOI: 10.1021/jp002086o

Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids R. F. Aroca and R. E. ClavijoM. D. Halls and H. B. Schlegel pp 9500–9505 DOI: 10.1021/jp002071q

Electronic Absorption Spectra of HXeCl, HXeBr, HXeI, and HXeCN in Xe Matrix Jussi Ahokas, Kari Vaskonen, Jussi Eloranta, and Henrik Kunttu pp 9506–9511 DOI: 10.1021/jp002141t

Emission Peak Shifts of a Dipolar Solute Dissolved in Nondipolar Solvents:  A Quantitative Measure of Quadrupole−Dipole Interactions in Supercritical CO2 Mazdak Khajehpour and John F. Kauffman pp 9512–9517 DOI: 10.1021/jp002266y

Magic Numbers in Silicon Dioxide-Based Clusters Can Xu, Wenning Wang, Wingham Zhang, Jun Zhuang, Lei Liu, Qingyu Kong, Li Zhao, Yingcai Long, Kangnian Fan, Shixiong Qian, and Yufen Li pp 9518–9524 DOI: 10.1021/jp002695w

Photochemistry of 4-Chloroaniline in Solution. Formation and Kinetic Properties of a New Carbene, 4-Iminocyclohexa-2,5-dienylidene Khaled Othmen, Pierre Boule, Beata Szczepanik, Krystyna Rotkiewicz, and Gottfried Grabner pp 9525–9534 DOI: 10.1021/jp0010381

Theoretical Study of the CF2=CH2 → HF + CFCH Reaction Alexander M. da Silva, Graciela Arbilla, and Edilson C. da Silva pp 9535–9541 DOI: 10.1021/jp001308f

Molecular Dynamics and DFT Studies of Intermolecular Hydrogen Bonds between Bifunctional Heteroazaaromatic Molecules and Hydroxylic Solvents A. Kyrychenko, Y. Stepanenko, and J. Waluk pp 9542–9555 DOI: 10.1021/jp000921w

Characterization of Protonated Formamide-Containing Clusters by Infrared Spectroscopy and Ab Initio Calculations:  I. O-Protonation C.-C. Wu, J. C. Jiang, I. Hahndorf, C. Chaudhuri, Y. T. Lee, and H.-C. Chang pp 9556–9565 DOI: 10.1021/jp000993n Supporting Info

Theoretical and Experimental Characterization of Cr−L Multiple Bonds (L = O, N, and C) Chih-Chieh Wang, Ting-Hua Tang, and Yu Wang pp 9566–9572 DOI: 10.1021/jp001130x Supporting Info

How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation Wei-Liang Zhu, Xiao-Jian Tan, Chum Mok Puah, Jian-De Gu, Hua-Liang Jiang, Kai-Xian Chen, Clifford E. Felder, Israel Silman, and Joel L Sussman pp 9573–9580 DOI: 10.1021/jp001306v

Structures, Rotation Barrier, and Thermodynamic Properties ΔHf°298, S°298, and Cp(T) of Chloromethyl Hypochlorites CH3OCl, CH2ClOCl, CHCl2OCl, and CCl3OCl Dawoon Jung, Chung-Ju Chen, and Joseph W. Bozzelli pp 9581–9590 DOI: 10.1021/jp001469j Supporting Info

Vibronic Model Hamiltonian for the Study of the Near-IR−Visible Optical Properties of [(NH3)5Ru−(4,4‘-bipyridine)−Ru(NH3)5]m+ (m = 4, 5):  Charge Localization and Electroabsorption Spectra Alessandro Ferretti, Roberto Improta, Alessandro Lami, and Giovanni Villani pp 9591–9599 DOI: 10.1021/jp0015168

Solvent Effects on 15N NMR Shielding of 1,2,4,5-Tetrazine and Isomeric Tetrazoles:  Continuous Set Gauge Transformation Calculation Using the Polarizable Continuum Model Marlon N. Manalo, Angel C. de Dios, and Roberto Cammi pp 9600–9604 DOI: 10.1021/jp001525g

Ab Initio Investigation of the Temporary Anion States of Perfluoroethane M. F. FalcettaY. ChoiK. D. Jordan pp 9605–9612 DOI: 10.1021/jp001782l

Li+ Ion Affinities of Global-Warming Perfluorocarbons Sundaram Arulmozhiraja and Toshihiro Fujii pp 9613–9618 DOI: 10.1021/jp0018753

Acidity of Organic Molecules in the Gas Phase and in Aqueous Solvent Igor A. Topol, Gregory J. Tawa, Richard A. Caldwell, Michael A. Eissenstat, and Stanley K. Burt pp 9619–9624 DOI: 10.1021/jp001938h

Competition between Even and Odd Fullerenes:  C118, C119, and C120 Patrick W. Fowler, Thomas Heine, and Francesco Zerbetto pp 9625–9629 DOI: 10.1021/jp0019815

Electron Density as a Descriptor of Thermal Molecular Size John Bentley pp 9630–9635 DOI: 10.1021/jp0021749

Ab Initio Study of the Conformational Dependence of the Nonplanarity of the Peptide Group Michael RamekChing-Hsing Yu, Joshua Sakon, and Lothar Schäfer pp 9636–9645 DOI: 10.1021/jp002498x

Formation of Intramolecular Three-Electron-Bonded 2σ/1σ* Radical Cations upon Reduction of Dialkylsulfinyl Sulfides by H-Atoms Kamal Kishore, Elke Anklam, Ahmed Aced, and Klaus-Dieter Asmus pp 9646–9652 DOI: 10.1021/jp0018706

Issue 43

Charge Flow and Solvent Dynamics in the Photodissociation of Solvated Molecular Ions R. Parson, J. Faeder, and N. Delaney pp 9653–9665 DOI: 10.1021/jp0019916

Ultrafast Energy Relaxation Dynamics of C120, a [2+2]-bridged C60 Dimer Hyun Sun Cho and Seong Keun KimDongho KimKoichi Fujiwara and Koichi Komatsu pp 9666–9669 DOI: 10.1021/jp0020440

Dynamics of Formation of 1,1‘-Diethyl-2,2‘-Cyanine Iodide J-Aggregates in Solution Irina Struganova pp 9670–9674 DOI: 10.1021/jp994190f

Gas-Phase Photoemission Study of 2-Mercaptobenzoxazole G. ContiniV. Di CastroS. StrangesR. RichterM. Alagia pp 9675–9680 DOI: 10.1021/jp001979d

A Matrix Isolation Spectroscopy and Laser Flash Photolysis Study of 2-Pyrimidylnitrene Monica Cerro-Lopez, Nina P. Gritsan, Zhendong Zhu, and Matthew S. Platz pp 9681–9686 DOI: 10.1021/jp0021401 Supporting Info

Experimental Study of the Reaction between Vinyl and Methyl Radicals in the Gas Phase. Temperature and Pressure Dependence of Overall Rate Constants and Product Yields Stanislav I. Stoliarov, Vadim D. Knyazev, and Irene R. Slagle pp 9687–9697 DOI: 10.1021/jp992476e

Excited-State Dynamics of 1-Piperidino- or 1-Pyrrolidino-anthraquinone for Formation of N−Ylide and Reduced Compounds Toshihiro Nakayama, Ryouichi Yamauchi, Hoonsik Shin, and Kumao Hamanoue pp 9698–9704 DOI: 10.1021/jp001010p

FTIR Studies of the Reaction of Gaseous NO with HNO3 on Porous Glass:  Implications for Conversion of HNO3 to Photochemically Active NOx in the Atmosphere Michihiro Mochida and Barbara J. Finlayson-Pitts pp 9705–9711 DOI: 10.1021/jp001471a

Evidence for Adduct Formation between ONOO- and CO2 from High-Pressure Pulse Radiolysis Sara Goldstein, Dan Meyerstein, Rudi van Eldik, and Gidon Czapski pp 9712–9714 DOI: 10.1021/jp002093c

Thermochemical Property, Pathway and Kinetic Analysis on the Reactions of Allylic Isobutenyl Radical with O2:  an Elementary Reaction Mechanism for Isobutene Oxidation Chiung-Ju Chen and Joseph W. Bozzelli pp 9715–9732 DOI: 10.1021/jp001060u Supporting Info

Theoretical Study of the Reaction of Cl+ with C3H2 Pilar Redondo, José R. Redondo, Carmen Barrientos, and Antonio Largo pp 9733–9739 DOI: 10.1021/jp0013098

Chemistry of Vibronic Coupling. 3. How One Might Maximize Off-Diagonal Dynamic Vibronic Coupling Constants for Intervalence Charge-Transfer (IVCT) States in an ABA• System (A, B = Alkali Metal, H, Halogen)? Wojciech Grochala and Roald Hoffmann pp 9740–9749 DOI: 10.1021/jp0017745

Controlling the Conformation Changes Associated to Electron Transfer Steps through Chemical Substitution:  Intriguing Redox Behavior of Substituted Vinylogous TTF N. Bellec, K. Boubekeur, R. Carlier, P. Hapiot, D. Lorcy, and A. Tallec pp 9750–9759 DOI: 10.1021/jp001326x Supporting Info

Electronic Structures of Niobium Carbides:  NbCn (n = 3−8) Dingguo Dai, S. Roszak, and K. Balasubramanian pp 9760–9769 DOI: 10.1021/jp001412x

Determining Quantum Molecular Potentials from Spectroscopic Energy Levels Using Parametric Equations of Motion David A. Mazziotti and Herschel A. Rabitz pp 9770–9776 DOI: 10.1021/jp001767g

Multireference Singles and Doubles Configuration Interaction Study of the Electronic States of GaSb Antara Dutta, Anjan Chattopadhyay, and Kalyan Kumar Das pp 9777–9784 DOI: 10.1021/jp002004w

Theoretical Calculations and Matrix-Isolation FT-IR Studies of Hydrogen-Bonded Complexes of Molecules Modeling Cytosine or Isocytosine Tautomers. 7. 2-Hydroxypyridine/2-Oxopyridine Complexes with H2O Ahmed Dkhissi, Linda Houben, Johan Smets, Ludwik Adamowicz, and Guido Maes pp 9785–9792 DOI: 10.1021/jp0013053

Structure of Cationized Glycine, Gly·M2+ (M = Be, Mg, Ca, Sr, Ba), in the Gas Phase:  Intrinsic Effect of Cation Size on Zwitterion Stability Eric F. Strittmatter, Andrew S. Lemoff, and Evan R. Williams pp 9793–9796 DOI: 10.1021/jp002970e

Comment on “Rate Constants for CH3 + O2 → CH3O + O at High Temperature and Evidence for H2CO + O2 → HCO + HO2” and “Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O” Boris Eiteneer and Michael Frenklach pp 9797–9799 DOI: 10.1021/jp993621r

Reply to Comment on “Rate Constants for CH3 + O2 → CH3O + O at High Temperature and Evidence for H2CO + O2 → HCO + HO2” J. V. Michael, S. S. Kumaran, and M.-C. Su pp 9800–9802 DOI: 10.1021/jp994495u

Reply to the Comment on “Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O” S. M. Hwang, S.-O. Ryu, and K. J. DeWittM. J. Rabinowitz pp 9803–9805 DOI: 10.1021/jp994496m

Nuclear Magnetic Shielding and Spin-Spin Coupling of 1,2-13C-Enriched Acetylene in Gaseous Mixtures with Xenon and Carbon Dioxide Karol Jackowski, Marcin Wilczek, Magdalena Pecul, and Joanna Sadlej: p 9806 DOI: 10.1021/jp003138c

A Theoretical Analysis of the Reaction between Vinyl and Acetylene:  Quantum Chemistry and Solution of the Master Equation James A. Miller, Stephen J. Klippenstein, and Struan H. Robertson p 9806 DOI: 10.1021/jp003193l

Issue 44

Electron Interference Effects on the Conductance of Doped Carbon Nanotubes Alain RochefortPhaedon Avouris pp 9807–9811 DOI: 10.1021/jp002690z

Free Energies of Electron Transfer Reactions in Polarizable, Nondipolar, Quadrupolar Solvents Jonggu Jeon and Hyung J. Kim pp 9812–9815 DOI: 10.1021/jp002146q

Waves and Vortices of Rust on the Surface of Corroding Steel K. Agladze and O. Steinbock pp 9816–9819 DOI: 10.1021/jp002237n

New Mechanism for H2 Formation in Water Jay A. LaVerne and S. M. Pimblott pp 9820–9822 DOI: 10.1021/jp002893n

The C2H5 + O2 Reaction Mechanism:  High-Level ab Initio Characterizations Jonathan C. Rienstra-Kiracofe, Wesley D. Allen, and Henry F. Schaefer III pp 9823–9840 DOI: 10.1021/jp001041k Supporting Info

Microscopic Details of Rotational Diffusion of Perylene in Organic Solvents:  Molecular Dynamics Simulation and Experiment vs Debye−Stokes−Einstein Theory Gouri S. Jas, Erica J. Larson, Carey K. Johnson, and Krzysztof Kuczera pp 9841–9852 DOI: 10.1021/jp001520j

Anion Radicals of Mono- and Bisfulleropyrrolidines:  g Tensors, Spin Density Distribution and Spin−Lattice Relaxation Alfonso Zoleo, Anna Lisa Maniero, Maurizio Prato, Maria Gabriella Severin, Louis Claude Brunel, Konstantinos Kordatos, and Marina Brustolon pp 9853–9863 DOI: 10.1021/jp001518s

Hydrogen Bonding and Intermolecular Vibrations of 7-Hydroxyquinoline·NH3 in the S0 and S1 States Stéphane Coussan, Andreas Bach, and Samuel Leutwyler pp 9864–9873 DOI: 10.1021/jp000530h

On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model Roberto Cammi, Chiara Cappelli, Stefano Corni, and Jacopo Tomasi pp 9874–9879 DOI: 10.1021/jp001749z

High Vibrational State Energy Redistribution in Two Deuterated Cyclopentenes L. Lespade and D. CavagnatS. Rodin-Bercion pp 9880–9891 DOI: 10.1021/jp001743+

Reactions of Laser-Ablated Ruthenium Atoms with CO and H2 Mixtures:  Infrared Spectra and Density Functional Theory Calculations of H2Ru(CO)x (x = 2−4) and (H2)RuCO Xuefeng Wang and Lester Andrews pp 9892–9900 DOI: 10.1021/jp0018347

Photofragment Spectroscopy and Dynamics of NiOH+ and NiOH+(H2O) Christopher J. Thompson, Fernando Aguirre, John Husband, and Ricardo B. Metz pp 9901–9905 DOI: 10.1021/jp001896x Supporting Info

Barrier to Methyl Internal Rotation of Cis- and Trans-2-Methylvinoxy Radicals in the (2A‘ ‘) and (2A‘ ‘) States:  Experiment and Theory Sarah Williams, Lawrence B. Harding, John F. Stanton, and James C. Weisshaar pp 9906–9913 DOI: 10.1021/jp002431+

Ce4+−Malonic Acid Reaction in the Presence of O2. Reaction Channels Leading to Tartronic and Oxalic Acid Intermediates László Hegedüs, Horst-Dieter Försterling, Mária Wittmann, and Zoltán Noszticzius pp 9914–9920 DOI: 10.1021/jp001005l

Measurement of Absolute Unimolecular and Bimolecular Rate Constants for CH3CHOO Generated by the trans-2-Butene Reaction with Ozone in the Gas Phase Jill D. Fenske, Alam S. Hasson, Andy W. Ho, and Suzanne E. Paulson pp 9921–9932 DOI: 10.1021/jp0016636

Kinetics of the Self-Reactions of Peroxy Radicals Arising from Chlorine-Initiated Oxidation of Chloroethenes Eric Villenave, Igor Morozov, and Robert Lesclaux pp 9933–9940 DOI: 10.1021/jp001704y

Reaction of O(3P) with Alkenes:  Side Chain vs Double Bond Attack Zhiyuan Min, Teh-Hwa Wong, Hongmei Su, and Richard Bersohn pp 9941–9943 DOI: 10.1021/jp001922r

Control of Chaos in Combustion Reactions M. L. Davies, P. A. Halford-Maw, J. Hill, M. R. Tinsley, B. R. Johnson, and S. K. ScottI. Z. Kiss and V. Gáspár pp 9944–9952 DOI: 10.1021/jp002112i

Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence Tapas KarJános G. ÁngyánA. B. Sannigrahi pp 9953–9963 DOI: 10.1021/jp0008694

An ab Initio Post-Hartree−Fock Comparative Study of 5-Azacytosine and Cytosine and Their Dimers with Guanine Yevgeniy Podolyan, Yury V. Rubin, and Jerzy Leszczynski pp 9964–9970 DOI: 10.1021/jp0015271 Supporting Info

Estimating the Strength of the Water/Single-Layer Graphite Interaction David Feller and K. D. Jordan pp 9971–9975 DOI: 10.1021/jp001766o

Can Hydrocarbon Chains Be Disrupted by Fast O(3P) Atoms? Asta Gindulytė and Lou MassaBruce A. Banks and Sharon K. Rutledge pp 9976–9982 DOI: 10.1021/jp001817h Supporting Info

Ab Initio Study of the Exchange Coupling in Oxalato-Bridged Cu(II) Dinuclear Complexes J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, and R. Caballol pp 9983–9989 DOI: 10.1021/jp001908e

Carbon-13 Solid-State NMR Studies on Synthetic Model Compounds of [4Fe−4S] Clusters in the 2+ State Marielle Crozet, Marc Chaussade, Michel Bardet, Lyndon Emsley, Bernard Lamotte, and Jean-Marie Mouesca pp 9990–10000 DOI: 10.1021/jp002005o Supporting Info

Electron Reorganization along the Intrinsic Reaction Coordinate in 1,3-Dipolar Cycloaddition Ken Sakata pp 10001–10008 DOI: 10.1021/jp0020539

Cation- and Solvent-Induced Formation of Supramolecular Structures Composed of Crown-Ether Substituted Double-Decker Phthalocyanine Radicals Naoto Ishikawa and Youkoh Kaizu pp 10009–10016 DOI: 10.1021/jp002109z

The Equilibrium Structure and Torsional Potential Energy Function Of Methanol and Silanol Jacek Koput pp 10017–10022 DOI: 10.1021/jp002176t

Estimation of Electron Transfer Distances from AM1 Calculations Stephen F. NelsenMarshall D. Newton pp 10023–10031 DOI: 10.1021/jp002211w

Vertical Ionization Energies of Naphthalene O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 10032–10034 DOI: 10.1021/jp002248g

Anharmonic Vibrational Spectroscopy of Glycine:  Testing of ab Initio and Empirical Potentials Galina M. Chaban, Joon O. Jung, and R. Benny Gerber pp 10035–10044 DOI: 10.1021/jp002297t

Proton Affinities of Simple Amines; Entropies and Enthalpies of Activation and Their Effect on the Kinetic Method for Evaluating Proton Affinities Jie Cao, Christiane Aubry, and John L. Holmes pp 10045–10052 DOI: 10.1021/jp0021244 Supporting Info

Electrolyte Diffusion into Water Hiroshi Fujita pp 10053–10058 DOI: 10.1021/jp002338l

Issue 45

Biography of Professor C. Bradley Moore pp 10059–10060 DOI: 10.1021/jp002080z

Scientific Co-workers and Colleagues of Prof. C. Bradley Moore p 10061 DOI: 10.1021/jp002082j

Publications of C. Bradley Moore pp 10062–10069 DOI: 10.1021/jp002081r

Dispersed Fluorescence Spectroscopy of S0 Formyl Fluoride Vibrational States Katie M. Horsman, Todd P. Chassee, and William F. Polik pp 10070–10078 DOI: 10.1021/jp993794g

Photodissociation of Nitrosobenzene (C6H5NO) at 266 nm Jian-Hua Huang, Guang-Jun Wang, Xi-Bin Gu, Ke-Li Han, and Guo-Zhong He pp 10079–10084 DOI: 10.1021/jp993526i

Primary and Secondary Processes in the Photodissociation of CHBr3 W. Sean McGivern, Osman Sorkhabi, Arthur G. Suits, Agnes Derecskei-Kovacs, and Simon W. North pp 10085–10091 DOI: 10.1021/jp0005017

Synthesis and Vibrational Spectroscopy of 1,1,2,2-Tetrafluoroethane and Its 13C2 and d2 Isotopomers Norman C. Craig, Jessica I. Chuang, Christiana C. Nwofor, and Catherine M. Oertel pp 10092–10103 DOI: 10.1021/jp0004967 Supporting Info

Reactions of Iron Atoms with Nitric Oxide and Carbon Monoxide in Excess Argon:  Infrared Spectra and Density Functional Calculations of Iron Carbonyl Nitrosyl Complexes Xuefeng Wang, Mingfei Zhou, and Lester Andrews pp 10104–10111 DOI: 10.1021/jp0006025

Photodissociation Dynamics of the Ethoxy Radical (C2H5O) Hyeon Choi, Ryan T. Bise, and Daniel M. Neumark pp 10112–10118 DOI: 10.1021/jp0003050

Absorption Spectroscopy of Singlet CH2 near 9500 cm-1 Kaori Kobayashi, Leah D. Pride, and Trevor J. Sears pp 10119–10124 DOI: 10.1021/jp000293i

Photodissociation of Benzotrifluoride at 193 nm Shang-Ting Tsai, Yuan T. Lee, Chi-Kung Ni pp 10125–10130 DOI: 10.1021/jp000790z

Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the (2A‘ ‘) and (2A‘ ‘) States:  Experiment and Theory Sarah Williams, Lawrence B. Harding, John F. Stanton, and James C. Weisshaar pp 10131–10138 DOI: 10.1021/jp001009q

Competition between N−H and N−D Bond Cleavage in the Photodissociation of NH2D and ND2H Jonathan P. Reid, Richard A. Loomis, and Stephen R. Leone pp 10139–10149 DOI: 10.1021/jp001065r

Photodissociation of CD3SCD3 on the First Absorption Band:  Translational and Internal Energy Transfer to the CD3 Fragment Studied by Resonant Multiphoton Ionization and Time-of-Flight Spectrometry Bruno Martínez-HayaF. J. Aoiz, Luis Bañares, Pablo Quintana, and Enrique Verdasco pp 10150–10158 DOI: 10.1021/jp001064z

Carbon Dioxide Fixation by Copper and Silver Halide. Matrix-Isolation FTIR Spectroscopic and DFT Studies of the XMOCO (X = Cl and Br, M = Cu and Ag) Molecules Mingfei Zhou, Luning Zhang, Mohua Chen, Qike Zheng, and Qizong Qin pp 10159–10164 DOI: 10.1021/jp000495e

The 2-Silaketenylidene (CSiO) Radical:  Electronic Structure of the 3Σ- and à 3Π States Nicholas D. K. Petraco, Shawn T. Brown, Yukio Yamaguchi, and Henry F. Schaefer III pp 10165–10172 DOI: 10.1021/jp001080w

Supersonic Jet Spectroscopic Study of p-Methoxybenzyl Alcohol Min-Chul Yoon, Sun Jong Baek, Hyeongjin Cho, Young S. Choi, and Sang Kyu Kim pp 10173–10178 DOI: 10.1021/jp001036g

Photoacoustic Trace Detection of Methane Using Compact Solid-State Lasers Geng-Chiau Liang, Hon-Huei Liu, and A. H. KungA. Mohacsi, A. Miklos, and P. Hess pp 10179–10183 DOI: 10.1021/jp001274b

Quasiclassical Trajectory Simulations of Pyrazine−Argon and Methylpyrazine−Argon van der Waals Cluster Predissociation and Collisional Energy Transfer Laurie M. Yoder and John R. Barker pp 10184–10193 DOI: 10.1021/jp001248d

UV to Near-IR CO Emissions from O + C2H2 and O + C3O2 Flames at Low Pressure and High Temperature Patti M. Sheaffer and Paul F. Zittel pp 10194–10201 DOI: 10.1021/jp001247l

Rotational and Vibrational State Distributions of HNC(0 0) from the Hot H Atom Reaction:  H + (CN)2 → HNC + CN R. Glen Macdonald pp 10202–10211 DOI: 10.1021/jp0010583

IR−UV Double Resonance Spectroscopy of Acetylene in the Ã1Au nν3‘+ν4‘ and nν3‘+ν6‘ (n = 2, 3) Ungerade Vibrational States Miwako Mizoguchi, Nami Yamakita, and Soji TsuchiyaAtsushi Iwasaki, Kennosuke Hoshina, and Kaoru Yamanouchi pp 10212–10219 DOI: 10.1021/jp001215y

The Analysis of Interference Effects in the Sum Frequency Spectra of Water Interfaces Mac G. Brown, Elizabeth A. Raymond, Heather C. Allen, Lawrence F. Scatena, and Geraldine L. Richmond pp 10220–10226 DOI: 10.1021/jp0010942

Detailed Energy Dependences of Cross Sections and Rotational Distributions for the Ne + H2+ → NeH+ + H Reaction Fermín Huarte-Larrañaga, Xavier Giménez, Josep M. Lucas, and Antonio AguilarJean-Michel Launay pp 10227–10233 DOI: 10.1021/jp000793b

Quantum Control of Nuclear Motion at a Metal Surface H. Petek, H. Nagano, M. J. Weida, and S. Ogawa pp 10234–10239 DOI: 10.1021/jp001218a

Changes in the Vibrational Population of SO(3Σ-) from the Photodissociation of SO2 between 202 and 207 nm Bogdan R. CosofretScott M. DylewskiPaul L. Houston pp 10240–10246 DOI: 10.1021/jp001276w

State Correlations in the Unimolecular Dissociation of Ketene Matthew L. Costen, Hideki Katayanagi, and Gregory E. Hall pp 10247–10258 DOI: 10.1021/jp001389f

Transition Spectra in the Vibrational Quasicontinuum of Polyatomic Molecules:  Raman Spectra of Highly Excited UF6 Molecules A. A. Kosterev, A. A. Makarov, A. L. Malinovsky, I. Yu. Petrova, E. A. Ryabov, and V. S. Letokhov pp 10259–10264 DOI: 10.1021/jp000928d

Observations of a Quantum Symmetry Restriction in the Rovibrationally Inelastic Scattering of Glyoxal† Samuel M. Clegg and Charles S. Parmenter pp 10265–10270 DOI: 10.1021/jp000948f

Effects of Gas-Phase Basicity on the Proton Transfer between Organic Bases and Trifluoroacetic Acid in the Gas Phase:  Energetics of Charge Solvation and Salt Bridges† Eric F. Strittmatter, Richard L. Wong, and Evan R. Williams pp 10271–10279 DOI: 10.1021/jp0012505

Temperature Dependence of Cluster Ion Decomposition in a Quadrupole Ion Trap Edward R. LovejoyRoberto Bianco pp 10280–10287 DOI: 10.1021/jp001216q Supporting Info

Predissociation of the Hydroxymethyl Radical in the 3pz Rydberg State:  Formaldehyde + Hydrogen Atom Channel D. Conroy, V. Aristov, L. Feng, and H. Reisler pp 10288–10292 DOI: 10.1021/jp001357s

Spectroscopy and Photoinduced Dynamics of ICN and Its Photoproducts in Solid Argon J. Helbing and M. Chergui pp 10293–10303 DOI: 10.1021/jp0012754

Vibrational Energy Gain in the ν2 Bending Mode of Water via Collisions with Hot Pyrazine (Evib = 37900 cm-1):  Insights into the Dynamics of Energy Flow Michael S. Elioff, Rebecca L. Sansom, and Amy S. Mullin pp 10304–10311 DOI: 10.1021/jp001425a

Ultraviolet Photochemistry of Diacetylene:  Reactions with Benzene and Toluene Allison G. Robinson, Paul R. Winter, Christopher Ramos, and Timothy S. Zwier pp 10312–10320 DOI: 10.1021/jp001427v

A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator Ricard Gelabert, Xavier Giménez, Michael Thoss, Haobin Wang, and William H. Miller pp 10321–10327 DOI: 10.1021/jp0012451

Translational Energy Distributions for Dissociation of the van der Waals Cation Species (C6H6···Arn)+ (n = 1,2) Measured by Velocity Map Imaging Jason R Gascooke and Warren D Lawrance pp 10328–10335 DOI: 10.1021/jp0011847

Electronic, Rovibrational, and Translational Energy Effects in Ion−Alkylbenzene Charge-Transfer Reactions Skip Williams, Anthony J. Midey, Susan T. Arnold, Robert A. Morris, Albert A. Viggiano, Yu-Hui Chiu, Dale J. Levandier, and Rainer A. DresslerMichael R. Berman pp 10336–10346 DOI: 10.1021/jp001428n

Vibrational Relaxation of Highly Excited Toluene in Collisions with He, Ar, and N2 at Temperatures down to 38 K Sarah M. A. Wright, Ian R. Sims, and Ian W. M. Smith pp 10347–10355 DOI: 10.1021/jp0014216

Controlling the Bimolecular Reaction and Photodissociation of HNCO through Selective Excitation of Perturbed Vibrational States Ephraim Woods III, H. Laine Berghout, Christopher M. Cheatum, and F. Fleming Crim pp 10356–10361 DOI: 10.1021/jp001369d

State-Resolved Dynamics of Dissociation of Triplet Acetaldehyde:  Rate of Appearance of Fragment HCO and Decay of Excited States of Parent Molecule Cheng-Liang Huang, Volume Chien, Chi-Kung Ni, A. H. Kung, and I-Chia Chen pp 10362–10367 DOI: 10.1021/jp000478p

Observation of Fluorescence Excitation Spectra of tert-Pentoxy and 3-Pentoxy Radicals Chuji Wang, Wei Deng, Liat G. Shemesh, Michael D. Lilien, David R. Katz, and Theodore S. Dibble pp 10368–10373 DOI: 10.1021/jp000437t

Investigation of Loosely Bound States of NO2 Just below the First Dissociation Threshold Antoine DelonFlorian Reiche and Bernd AbelSergy Yu. Grebenshchikov and Reinhard Schinke pp 10374–10382 DOI: 10.1021/jp001217i

Photoionization Studies of Chromophore-Labeled Amino Acids and Peptides Christopher T. Houston and James P. Reilly pp 10383–10391 DOI: 10.1021/jp001246t

The 248 nm Photodissociation of ClNO2 Studied by Photofragment Translational Energy Spectroscopy A. Furlan, M. A. Haeberli, and J. Robert Huber pp 10392–10397 DOI: 10.1021/jp000792j

Nonexponential Unimolecular Decay of Jet-Cooled NO2: Comparison of Time-Resolved Measurements and Quantum Mechanical Calculations Bernd Kirmse and Bernd AbelDirk SchwarzerSergy Yu. Grebenshchikov and Reinhard Schinke pp 10398–10408 DOI: 10.1021/jp001422y Supporting Info

Bi-orthogonality of Resonance Wave Functions in NO2 Sergy Yu. Grebenshchikov pp 10409–10413 DOI: 10.1021/jp001423q

Quasiclassical Trajectory Studies of H + H2O and H + D2O Reactions on a New ab Initio Potential Energy Surface Jesús F. Castillo and Jesús Santamaría pp 10414–10418 DOI: 10.1021/jp001059v

Photodissociation of o-Nitrotoluene between 220 and 250 nm in a Uniform Electric Field Karen J. Castle, James E. Abbott, Xianzhao Peng, and Wei Kong pp 10419–10425 DOI: 10.1021/jp0009150

Evidence for Long-Range Coulomb Effects during Formation of Nanoparticle Agglomerates from Pyrolysis and Combustion Routes A. A. Onischuk, S. di Stasio, V. V. Karasev, V. P. Strunin, A. M. Baklanov, and V. N. Panfilov pp 10426–10434 DOI: 10.1021/jp001035o

Broken Symmetry in the Density of Electronic States of an Array of Quantum Dots As Computed for Scanning Tunneling Microscopy F. RemacleR. D. Levine pp 10435–10441 DOI: 10.1021/jp0012956

Rotational Distributions in Vibrational Transfer Anthony J. McCaffery and Richard J. Marsh pp 10442–10451 DOI: 10.1021/jp001277o

Experimental and Theoretical Reaction Cross Sections for the H + HCl System F. J. Aoiz, L. Bañares, T. Bohm, A. Hanf, V. J. Herrero, K.-H. Jung, A. Läuter, K. W. Lee, M. Menéndez, V. Sáez Rábanos, I. Tanarro, H.-R. Volpp, and J. Wolfrum pp 10452–10459 DOI: 10.1021/jp001555j

V−V Energy Transfer from Highly Vibrationally Excited Molecules through Transition Dipole Coupling:  A Quantitative Test on Energy Transfer from SO2 (v 0) to SF6(31) Dong Qin, Gregory V. Hartland, and Hai-Lung Dai pp 10460–10463 DOI: 10.1021/jp001787i

Solvation Effects on the A-Band Photodissociation of Dibromomethane:  Turning a Photodissociation into a Photoisomerization Xuming Zheng, Wai Ming Kwok, and David Lee Phillips pp 10464–10470 DOI: 10.1021/jp001168+

Spectral Patterns of Chaotic Acetylene John P. Rose and Michael E. Kellman pp 10471–10481 DOI: 10.1021/jp001424i

Unimolecular Dissociation Dynamics of Vinyl Chloride on the Ground Potential Energy Surface:  The Method of Excitation and Product State Distributions of HCl and Cl Fragments Seong Hwi Cho, Won-Hwa Park, Sang Kyu Kim, and Young S. Choi pp 10482–10488 DOI: 10.1021/jp001125t

Kinematic Factors in Transition State Theory with a Generalized Reaction Coordinate Sean C. Smith pp 10489–10499 DOI: 10.1021/jp001120w

An Investigation of the D/H Addition−Elimination and H Atom Abstraction Channels in the Reaction D + H2CO in the Temperature Range 296 K ≤ T ≤ 780 K C. Oehlers, H. Gg. Wagner, and H. ZiemerF. TempsS. Dóbé pp 10500–10510 DOI: 10.1021/jp0012496

Combining Time-of-Flight Methods and Velocity-Aligned Doppler Spectroscopy to Measure Wavelength-Dependent Product State Distributions in H2Se Photolysis Xiaodong Zhang, Michael Johnson, K. Thomas Lorenz, Kenneth A. Cowen, and Brent Koplitz pp 10511–10516 DOI: 10.1021/jp001675r Supporting Info

Time-Dependent Quantum Dynamics Study of the Cl + HD Reaction Ben-Hui Yang, Hong-Ming Yin, and Ke-Li HanJohn Z. H. Zhang pp 10517–10525 DOI: 10.1021/jp0014115

New Mechanism for the Catalyzed Thermal Decomposition of Formic Acid Baoshan Wang, Hua Hou, and Yueshu Gu pp 10526–10528 DOI: 10.1021/jp001173d Supporting Info

Dynamics of Excited Rare-Gas Atoms with Halide Molecules:  The Ar(3P) + ClF → ArCl* + F, ArF* + Cl Reaction Joan Sogas, Margarita Albertí, Xavier Giménez, and Antonio Aguilar pp 10529–10537 DOI: 10.1021/jp001228b

Competition between Photochemistry and Energy Transfer in Ultraviolet-Excited Diazabenzenes. 3. Photofragmentation and Collisional Quenching in Mixtures of 2-Methylpyrazine and Carbon Dioxide Eric T. Sevy, Mark A. Muyskens, Zhen Lin, and George W. Flynn pp 10538–10544 DOI: 10.1021/jp0007033

Water-Assisted Proton Transfer in the Monomer of 7-Azaindole D. E. Folmer, E. S. Wisniewski, J. R. Stairs, and A. W. Castleman, Jr. pp 10545–10549 DOI: 10.1021/jp0014263

O2(a1Δg) Absorption and O2(b1Σg+) Emission in Solution:  Quantifying the a−b Stokes Shift Tamás Keszthelyi, Tina D. Poulsen, and Peter R. OgilbyKurt V. Mikkelsen pp 10550–10555 DOI: 10.1021/jp0011692

Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation Of Aluminum Clusters Gilles H. PeslherbeWilliam L. Hase pp 10556–10564 DOI: 10.1021/jp0012146

Quasi-Resonant Vibration−Rotation Transfer in Inelastic Li2*−Ne Collisions Brian StewartPeter D. MagillDavid E. Pritchard pp 10565–10575 DOI: 10.1021/jp001445c

Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water Joanna L. DiNaro, Jack B. Howard, William H. Green, Jefferson W. Tester, and Joseph W. Bozzelli pp 10576–10586 DOI: 10.1021/jp001390e Supporting Info

Reaction of the Transient Species W(CO)5(Cyclohexane) with Cyclo-C4HnO (n = 4, 6, 8) Studied by Time-Resolved Infrared Absorption Spectroscopy Alex Lugovskoy, Riki Paur-Afshari, and Richard H. Schultz pp 10587–10593 DOI: 10.1021/jp0014465 Supporting Info

Issue 46

A Direct Observation of Non-RRKM Behavior in Femtosecond Photophysically Activated Reactions I-Ren Lee, Wei-Kan Chen, Yu-Chieh Chung, and Po-Yuan Cheng pp 10595–10599 DOI: 10.1021/jp003047f

High-Pressure Electrochemical Promotion of Ammonia Synthesis over an Industrial Iron Catalyst C. G. Yiokari, G. E. Pitselis, D. G. Polydoros, A. D. Katsaounis, and C. G. Vayenas pp 10600–10602 DOI: 10.1021/jp002236v

Slow Dynamics of Constrained Water in Complex Geometries Kankan BhattacharyyaBiman Bagchi pp 10603–10613 DOI: 10.1021/jp001878f

Separation between Fast and Slow Polarizations in Continuum Solvation Models Maurizio Cossi and Vincenzo Barone pp 10614–10622 DOI: 10.1021/jp000997s

Distortion of Host Lattice in Clathrate Hydrate as a Function of Guest Molecule and Temperature Tomoko Ikeda and Shinji MaeOsamu Yamamuro and Takasuke MatsuoSusumu IkedaRichard M. Ibberson pp 10623–10630 DOI: 10.1021/jp001313j

Electron Photoejection from Corannulene Dianion and Li+-Mediated Recombination of the Photogenerated Species Roy Shenhar, Itamar Willner, Dorin V. Preda, Lawrence T. Scott, and Mordecai Rabinovitz pp 10631–10636 DOI: 10.1021/jp002344h

Solvent Effects on Vibrational Coherence and Ultrafast Reaction Dynamics in the Multicolor Pump−Probe Spectroscopy of Intervalence Electron Transfer Patanjali Kambhampati, Dong Hee Son, Tak W. Kee, and Paul F. Barbara pp 10637–10644 DOI: 10.1021/jp002549q

Vacuum-UV Three-Photon Chemical Reaction via Vibrationally Hot Molecules:  Decomposition of Triphenylmethane Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 10645–10647 DOI: 10.1021/jp003017c

Franck−Condon Simulation of the S1 → S0 Spectrum of Phenol S. Schumm, M. Gerhards, and K. Kleinermanns pp 10648–10655 DOI: 10.1021/jp000187g

Spectroelectrochemical Raman Study of a Novel Well-Barrier-Well Vinylene-Bridged-Octithiophene Oligomer:  An Analysis of the Conjugation Length and of the Electronic Defects Created upon Doping J. Casado, J. J. Maraver Puig, V. Hernández, G. Zotti, and J. T. López Navarrete pp 10656–10661 DOI: 10.1021/jp002049x

Gas-Phase Experimental and Theoretical Studies of Adenine, Imidazole, Pyrrole, and Water Non-Covalent Complexes S. Carles, F. Lecomte, J. P. Schermann, and C. Desfrançois pp 10662–10668 DOI: 10.1021/jp002157j

Emission Spectroscopy of Dissociative Allyl Iodide and Allyl Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and L. J. Butler pp 10669–10674 DOI: 10.1021/jp002224+

A Matrix Isolation Study of the Photochemically Induced Reactions of Ozone with Iodine Cyanide and Bromine Cyanide Robin J. H. Clark, Loraine J. Foley, and Stephen D. Price pp 10675–10682 DOI: 10.1021/jp002274e

Vibrational Circular Dichroism:  Predominant Conformations and Intermolecular Interactions in (R)−(−)-2-Butanol Feng Wang and Prasad L. Polavarapu pp 10683–10687 DOI: 10.1021/jp0022914

Effects of Lowering Symmetry on the ESR Spectra of Radical Anions of Fullerene Derivatives and the Reduction Potentials Shunichi Fukuzumi, Hisahiro Mori, Tomoyoshi Suenobu, Hiroshi Imahori, Xiang Gao, and Karl M. Kadish pp 10688–10694 DOI: 10.1021/jp002375c

Photoelectron Spectroscopy of SO3- at 355 and 266 nm S. Dobrin, B. H. Boo, L. S. Alconcel, and R. E. Continetti pp 10695–10700 DOI: 10.1021/jp0025680

Energy- and Electron-Transfer Quenching of Porphyrin Triplets by C601 Débora M. Martino and Hans van Willigen pp 10701–10707 DOI: 10.1021/jp002680y

Influence of Fe and Co/Ni on Carbon Arc Plasma and Formation of Fullerenes and Nanotubes Andrzej Huczko, Hubert Lange, and Toshiaki Sogabe pp 10708–10712 DOI: 10.1021/jp002842q

O−O Bond Dissociation Enthalpy in Di(trifluoromethyl) Peroxide (CF3OOCF3) as Determined by Very Low Pressure Pyrolysis. Density Functional Theory Computations on O−O and O−H Bonds in (Fluorinated) Derivatives Walter Reints, Derek A. Pratt, Hans-Gert Korth, and Peter Mulder pp 10713–10720 DOI: 10.1021/jp994434w

DFT Theoretical Study on the Reaction Mechanism of the Nitrate Radical with Alkenes:  2-Butene, Isobutene, 2-Methyl-2-butene, and 2,3-Dimethyl-2-butene M. Pilar Pérez-Casany, Ignacio Nebot-Gil, and José Sánchez-Marín pp 10721–10730 DOI: 10.1021/jp000666f Supporting Info

Investigation of Dynamic Behavior of the Bray−Liebhafsky Reaction in the CSTR. Determination of Bifurcation Points V. Vukojević, S. Anić, and Lj. Kolar-Anić pp 10731–10739 DOI: 10.1021/jp001165x

Optimal Control of Methane Conversion to Ethylene A. Faliks, R. A. Yetter, C. A. Floudas, R. Hall, and H. Rabitz pp 10740–10746 DOI: 10.1021/jp001797j

Chemically and Thermally Activated Decomposition of Secondary Butyl Radical Vadim D. Knyazev and Wing Tsang pp 10747–10765 DOI: 10.1021/jp001921z Supporting Info

A Selected Ion Flow Tube Study of the Reactions of Several Cations with the Group 6B Hexafluorides SF6, SeF6, and TeF6 G. K. Jarvis, R. A. Kennedy, C. A. Mayhew, and R. P. Tuckett pp 10766–10776 DOI: 10.1021/jp002120z

Kinetic Analysis of Solid-State Reactions:  The Universality of Master Plots for Analyzing Isothermal and Nonisothermal Experiments Francisco J. Gotor, José M. Criado, Jiri Malek, and Nobuyoshi Koga pp 10777–10782 DOI: 10.1021/jp0022205

The Light-Perturbed Ru-Catalyzed Belousov−Zhabotinsky Reaction:  Evidence for Photochemically Produced Bromous Acid and Bromide Ions by Phase Response Analysis Ludovit Treindl, David Knudsen, Tatsuhito Nakamura, Takeko Matsumura-Inoue, Kåre B. Jørgensen, and Peter Ruoff pp 10783–10788 DOI: 10.1021/jp002221x

Adsorption of Atmospheric Gases at the Air−Water Interface. 3:  Methylamines Baagi T. Mmereki and Janice M. HicksD. J. Donaldson pp 10789–10793 DOI: 10.1021/jp0023258

Rates and Mechanism of Carbonyl Sulfide Oxidation by Peroxides in Concentrated Sulfuric Acid N. F. Dalleska, A. J. Colussi, A. M. Hyldahl, and M. R. Hoffmann pp 10794–10796 DOI: 10.1021/jp002333o

Temperature-Dependent Heterogeneous Efflorescence of Mixed Ammonium Sulfate/Calcium Carbonate Particles Timothy B. Onasch, Robert McGraw, and Dan Imre pp 10797–10806 DOI: 10.1021/jp0024064

The NCO + NO Reaction Revisited:  Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios Rongshun Zhu and M. C. Lin pp 10807–10811 DOI: 10.1021/jp002637a

Photophysics of 7-Azaindole, Its Doubly-H-Bonded Base-Pair, and Corresponding Proton-Transfer-Tautomer Dimeric Species, via Defining Experimental and Theoretical Results Javier Catalán and Michael Kasha pp 10812–10820 DOI: 10.1021/jp0028397

Effect of O3 on NO2 Sorption from Gas over H-Y Zeolite:  Supposition on the Nitrate Anion Formation with NO2 and O3 as Coreactants Arkadi Gal, Masato Kurahashi, and Masaki Kuzumoto pp 10821–10824 DOI: 10.1021/jp0029010

Molecular Complexes between Sodium and Carbonyl Compounds:  Photoionization and ab Initio Molecular Orbital Studies L.-T. Wang and T.-M. Su pp 10825–10833 DOI: 10.1021/jp000062b Supporting Info

Ab Initio Study of the Intra- and Intermolecular Bonding in AuCl(CO) Alessandro FortunelliGuido Germano pp 10834–10841 DOI: 10.1021/jp000976y

Potential Energy Surface for the Chlorine Atom Reaction with Ethylene:  A Theoretical Study P. Braña, B. Menéndez, T. Fernández, and J. A. Sordo pp 10842–10854 DOI: 10.1021/jp001221u Supporting Info

Characterization of the Rydberg Bonding in (NH4)2- Robyn Barrios, Piotr Skurski, and Jack Simons pp 10855–10858 DOI: 10.1021/jp001322s

Origin and Nature of Lithium and Hydrogen Bonds to Oxygen, Sulfur, and Selenium S. Salai Cheettu Ammal and P. Venuvanalingam pp 10859–10867 DOI: 10.1021/jp001283k

Studies on the Trapping and Detrapping Transition States of Atomic Hydrogen in Octasilsesquioxane Using the Density Functional Theory B3LYP Method Michiko Mattori, Koichi Mogi, Yoshiko Sakai, and Toshiyuki Isobe pp 10868–10872 DOI: 10.1021/jp0015269

On the Correlation Energy of π-Electrons in Planar Hydrocarbons Zvonimir B. Maksić, Danijela Barić, and Ines Petanjek pp 10873–10881 DOI: 10.1021/jp0015473

Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides P. Fuentealba and A. Savin pp 10882–10886 DOI: 10.1021/jp001669v

Does a Stacked DNA Base Pair Hydrate Better than a Hydrogen-Bonded One?:  An ab Initio Study D. Sivanesan, K. Babu, Shridhar R. Gadre, V. Subramanian, and T. Ramasami pp 10887–10894 DOI: 10.1021/jp0016986

Reaction Coordinate and Rate Constants for Nitrous Acid cis−trans Isomerization Glauco F. Bauerfeldt, Graciela Arbilla, and Edilson Clemente da Silva pp 10895–10900 DOI: 10.1021/jp001732g Supporting Info

Hydrogen Bonds in NH4F and NH4HF2 Crystals. Comparison of Electron Density Distribution Obtained by X-ray Diffraction and by Quantum Chemistry Sikko J. van Reeuwijk, Kai G. van Beek, and Dirk Feil pp 10901–10912 DOI: 10.1021/jp001747e

Gas-Phase Vanadium Oxide Anions:  Structure and Detachment Energies from Density Functional Calculations Sergei F. Vyboishchikov and Joachim Sauer pp 10913–10922 DOI: 10.1021/jp001936x

Calibration of the Quantum/Classical Hamiltonian in Semiempirical QM/MM AM1 and PM3 Methods F. J. LuqueN. Reuter, A. Cartier, and M. F. Ruiz-López pp 10923–10931 DOI: 10.1021/jp001974g

Combined Quantum Mechanics:  Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler−Natta Catalysts Amitesh Maiti, Marek Sierka, Jan Andzelm, Joe Golab, and Joachim Sauer pp 10932–10938 DOI: 10.1021/jp002056l

Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I) V. Van Speybroeck, D. Van Neck, and M. WaroquierS. Wauters, M. Saeys, and G. B. Marin pp 10939–10950 DOI: 10.1021/jp002172o

σ Bond Activation by Cooperative Interaction with ns2 Atoms:  Be + nH2, n = 1−3 Stephanie B. Sharp and Gregory I. Gellene pp 10951–10957 DOI: 10.1021/jp002313m Supporting Info

A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules:  Application To Amides John B. O. Mitchell and Sarah L. Price pp 10958–10971 DOI: 10.1021/jp002400e

Cooperative Interactions of Unlike Macromolecules:  NMR Study of Ionic Coupling of Poly[2-(trimethylammonio)ethyl Methacrylate Chloride]-block-Poly(N-(2-hydroxypropyl) Methacrylamide) Polycation with Oligophosphates in D2O Jaroslav Kříž, Dana Kurková, Jiří Dybal, and David Oupický pp 10972–10985 DOI: 10.1021/jp000770x

Evolution of the Local Order in 1,3,5-Trifluorobenzene from the Liquid State up to Supercritical Conditions M. Isabel Cabaço, Thierry Tassaing, Yann Danten, and Marcel Besnard pp 10986–10993 DOI: 10.1021/jp002612b

Artificial Neural Network Approach to Predict the Solubility of C60 in Various Solvents István Z. Kiss, Géza Mándi, Mihály T. Beck: p 10994 DOI: 10.1021/jp003302w

Electronic Normal Modes and Polarization Waves in Translational Polymer Helices. Application to Fully Extended Poly[(R)-β-aminobutyric acid] Chains Jon Applequist: p 10994 DOI: 10.1021/jp003423w

Controlling the Conformation Changes Associated to Electron Transfer Steps through Chemical Substitution:  Intriguing Redox Behavior of Substituted Vinylogous TTF N. Bellec, K. Boubekeur, R. Carlier, P. Hapiot, D. Lorcy, and A. Tallec: p 10994 DOI: 10.1021/jp003725y

Issue 47

Reversible Oxidation Effect in Raman Scattering from Metallic Single-Wall Carbon Nanotubes Zhonghua Yu and Louis E. Brus pp 10995–10999 DOI: 10.1021/jp002197n

Diffusive Relaxations and Vibrational Properties of Water and H-bonded Systems in Confined State by Neutrons and Light Scattering:  State of the Art Vincenza Crupi, Domenico Majolino, Placido Migliardo, and Valentina Venuti pp 11000–11012 DOI: 10.1021/jp001736l

Infrared Chemiluminescence Studies of the H + (CH3)3COCl and H + RC(O)SCl (R = Cl, F, OCH3) Reactions:  Observation of OCS Infrared Chemiluminescence G. C. Manke, II and D. W. Setser pp 11013–11024 DOI: 10.1021/jp001042c

A Breathing Sphere Model for Calculating Frequency Shifts of Polyatomic Molecules in Solution George S. Devendorf pp 11025–11032 DOI: 10.1021/jp001802j

Two-Photon Absorption and Second Hyperpolarizability of the Linear Quadrupolar Molecule Won-Ho Lee, Minhaeng Cho, Seung-Joon Jeon, and Bong Rae Cho pp 11033–11040 DOI: 10.1021/jp001363o

Optical Spectra of Push−Pull Chromophores in Solution:  A Simple Model Anna Painelli and Francesca Terenziani pp 11041–11048 DOI: 10.1021/jp0016075

Solvation Effects and Inhomogeneous Broadening in Optical Spectra of Phenol Blue Francesca Terenziani and Anna PainelliDavide Comoretto pp 11049–11054 DOI: 10.1021/jp001608x

Growth and Photodissociation of Crx−(Coronene)y Complexes N. R. Foster, G. A. Grieves, J. W. Buchanan, N. D. Flynn, and M. A. Duncan pp 11055–11062 DOI: 10.1021/jp002131s

Fluorescence of all-trans-Retinal as a Crystal and in a Dense Solution Phase Laura Moroni, Cristina Gellini, Pier Remigio Salvi, and Vincenzo Schettino pp 11063–11069 DOI: 10.1021/jp002098+

High-Pressure Raman Spectra of p-Diiodobenzene L. Farina, L. Palazzi, E. Venuti, R. G. Della Valle, and A. Brillante pp 11070–11074 DOI: 10.1021/jp0022353

Does Molecular Size Matter in Photoinduced Electron Transfer Reactions? Carlos Serpa and Luis G. Arnaut pp 11075–11086 DOI: 10.1021/jp001489l

Kinetic, Mechanistic, and Modeling Study of the OH-Radical-Initiated Oxidation of Di-n-butoxymethane (DNBM) T. Maurer, H. Geiger, I. Barnes, and K. H. BeckerL. P. Thüner pp 11087–11094 DOI: 10.1021/jp001901x

A Theoretical Study of the P+ + SH2 Reaction:  Potential Energy Surfaces and Reaction Dynamics Jesús R. Flores and Carlos M. Estévez pp 11095–11105 DOI: 10.1021/jp001968k

Ab Initio Computational Study of Environmentally Harmful Gasoline Additives:  Methyl tert-Butyl Ether and Analogues Laura N. Gregerson, Jay S. Siegel, and Kim K. Baldridge pp 11106–11110 DOI: 10.1021/jp002055t

Destruction of Freons by the Use of High-Voltage Glow Plasmas Franz-Josef Spiess, Xiao Chen, Stephanie L. Brock, Steven L. Suib, Yuji Hayashi, and Hiroshige Matsumoto pp 11111–11120 DOI: 10.1021/jp0021190

Laboratory Studies of OBrO Gary Knight, A. R. Ravishankara, and James B. Burkholder pp 11121–11125 DOI: 10.1021/jp002226u

Wavelength-Dependent Photolysis of Methylglyoxal in the 290−440 nm Region Yunqing Chen, Wenjing Wang, and Lei Zhu pp 11126–11131 DOI: 10.1021/jp002262t

A Theoretical Study of the Reaction between N+(3P) and Formaldehyde and Related Processes in the Gas Phase Fatima Ijjaali, Manuel Alcamí, Otilia Mó, and Manuel Yáñez pp 11132–11139 DOI: 10.1021/jp0023112

Theoretical Study of the Formation of Acetone in the OH-Initiated Atmospheric Oxidation of α-Pinene L. Vereecken and J. Peeters pp 11140–11146 DOI: 10.1021/jp0025173 Supporting Info

Kinetic Study of the Reactions of Gas-Phase V(a4F3/2), Cr(a7S3), Co(a4F9/2), Ni(a3F4, a3D3) and Zn(4s2 1S0) Atoms with Nitrous Oxide Mark L. Campbell, Erica J. Kölsch, and Kelli L. Hooper pp 11147–11153 DOI: 10.1021/jp002702g

Photogenerated Nitrenium Ions:  A Search for Triplet-State Reactivity in the Chemistry of the Diphenylnitrenium Ion Sean McIlroy, Ricardo J. Moran, and Daniel E. Falvey pp 11154–11158 DOI: 10.1021/jp002756q Supporting Info

Are the Hydrophobic AsPh4+ and BPh4- Ions Equally Solvated? A Theoretical Investigation in Aqueous and Nonaqueous Solutions Using Different Charge Distributions Rachel Schurhammer and Georges Wipff pp 11159–11168 DOI: 10.1021/jp0015731 Supporting Info

Shock Wave Initiation of Pentaerythritol Tetranitrate Single Crystals:  Mechanism of Anisotropic Sensitivity Yuri A. Gruzdkov and Yogendra M. Gupta pp 11169–11176 DOI: 10.1021/jp0019613

Water-Mediated Base Pairs in RNA:  A Quantum-Chemical Study M. Brandl, M. Meyer, and J. Sühnel pp 11177–11187 DOI: 10.1021/jp002022d Supporting Info

Structural Properties of Ammonium Perchlorate Compressed to 5.6 GPa Suhithi M. Peiris, G. I. Pangilinan, and T. P. Russell pp 11188–11193 DOI: 10.1021/jp002168c

A Combined Experimental and Theoretical 17O NMR Study of Crystalline Urea:  An Example of Large Hydrogen-bonding Effects Shuan Dong, Ramsey Ida, and Gang Wu pp 11194–11202 DOI: 10.1021/jp002293o

Vibrational Spectra and Structures of Long-Chain Streptocyanine Dyes:  Effects of Electron−Vibration Interactions and Vibrational Polarizabilities Kazuhiko FuruyaHajime ToriiYukio FurukawaMitsuo Tasumi pp 11203–11211 DOI: 10.1021/jp002308i

Stabilities, Excitation Energies, and Dissociation Reactions of CF2Cl2 and CF2Br2:  Quantum Chemical Computations of Heats of Formation of Fluorinated Methanes, Methyls, and Carbenes Melanie R. Cameron and George B. Bacskay pp 11212–11219 DOI: 10.1021/jp002429i Supporting Info

Conformational Distribution of Gas-phase Glycerol Riccardo Chelli, Francesco L. Gervasio, Cristina Gellini, Piero Procacci, Gianni Cardini, and Vincenzo Schettino pp 11220–11222 DOI: 10.1021/jp002677e

“No-Pair Bonding” in High-Spin Lithium Clusters:  n+1Lin (n = 2−6) Sam P. de Visser, Yuval Alpert, David Danovich, and Sason Shaik pp 11223–11231 DOI: 10.1021/jp002723a Supporting Info

Electron Affinities of Silicon Hydrides:  SiHn (n = 0−4) and Si2Hn (n = 0−6) Chaeho Pak, Jonathan C. Rienstra-Kiracofe, and Henry F. Schaefer, III pp 11232–11242 DOI: 10.1021/jp003029y

Aqueous Solutions of Europium(III) Dipicolinate Complexes:  Estimates of Water Coordination Based on Molecular Dynamics Simulations and Excited State Decay Rate Constants Yizhe An and Mary T. BerryFrank C. J. M. van Veggel pp 11243–11247 DOI: 10.1021/jp001534p

Syntheses of NCN and NC3N from Ionic Precursors in the Gas Phase and an Unusual Rearrangement of Neutral NC3N:  A Joint Experimental and Theoretical Study Stephen J. Blanksby, Suresh Dua, and John H. BowieDetlef Schröder and Helmut Schwarz pp 11248–11256 DOI: 10.1021/jp001590q Supporting Info

Issue 48

LaO+:  A Diatomic Cation with a Sizable Proton Affinity upon Generation of the LaOH2+ Dication Detlef Schröder, Helmut Schwarz, and Jeremy N. Harvey pp 11257–11260 DOI: 10.1021/jp002892v

Internal Energy Dependence of the H + Allene/H + Propyne Product Branching from the Unimolecular Dissociation of 2-Propenyl Radicals Julie A. Mueller, Johanna L. Miller, and Laurie J. ButlerFei Qi, Osman Sorkhabi, and Arthur G. Suits pp 11261–11264 DOI: 10.1021/jp002439j

Time-Resolved Thermally Activated Delayed Fluorescence in C70 and 1,2-C70H2 Sergei M. Bachilo, Angelo F. Benedetto, R. Bruce Weisman, Jamie R. Nossal, and W. Edward Billups pp 11265–11269 DOI: 10.1021/jp002742k

Acid−Base Equilibrium and Electron-Ejection Processes in the Excited States of N,N-Dimethyl-1-aminonaphthalene in Aqueous Solution So Tajima, Seiji Tobita, and Haruo Shizuka pp 11270–11277 DOI: 10.1021/jp000489i

Field-Dependent Relaxation and Molecular Reorientation of C60 in Chlorobenzene Ned H. Martin, Mervat H. Issa, Robert A. McIntyre, and A. A. Rodriguez pp 11278–11281 DOI: 10.1021/jp002259+

Model for Spectral Artifacts in Two-Dimensional Four-Wave Mixing Spectra from Absorption and Refractive Index Dispersion at Infrared Resonances David E. Thompson and John C. Wright pp 11282–11289 DOI: 10.1021/jp002343p

Structural Characterization of Clusters Formed from Alkyl Nitriles and the Methyl Cation Jeff W. Denault, Feng Wang, R. Graham Cooks, Fabio C. Gozzo, and Marcos N. Eberlin pp 11290–11296 DOI: 10.1021/jp002178d

Calculated CH-Stretching Overtone Spectra of Naphthalene, Anthracene and Their Cations Henrik G. Kjaergaard, Timothy W. Robinson, and Karleen A. Brooking pp 11297–11303 DOI: 10.1021/jp002686n

Lowest Excited Triplet State of Naphthalene by Transient Polarized Resonance Raman, Matrix-Isolation Infrared, and Density-Functional-Theory Methods Munetaka Nakata, Satoshi Kudoh, and Masao TakayanagiTaka-aki IshibashiChihiro Kato pp 11304–11309 DOI: 10.1021/jp002924e

Atmospheric Oxidation Mechanism of Methyl Propionate F. Cavalli, I. Barnes, and K. H. BeckerT. J. Wallington pp 11310–11317 DOI: 10.1021/jp001702d

Reactions of Ar+ with Selected Volatile Organic Compounds. A Flowing Afterglow and Selected Ion Flow Tube Study Michael H. Cohen, Cynthia Barckholtz, Brian T. Frink, Joshua J. Bond, C. Michael Geise, Jerry Hoff, John Herlinger, Tom Hickey, and Christopher M. Hadad pp 11318–11327 DOI: 10.1021/jp002489o

Kinetics and Mechanism of the Reaction of Cl Atoms with Nitrobenzene L. Frøsig, O. J. Nielsen, and M. BildeT. J. WallingtonJ. J. Orlando and G. S. Tyndall pp 11328–11331 DOI: 10.1021/jp002696o

Reduction of Cobalt and Iron Phthalocyanines and the Role of the Reduced Species in Catalyzed Photoreduction of CO2 J. Grodkowski, T. Dhanasekaran, and P. NetaP. HambrightB. S. Brunschwig, K. Shinozaki, and E. Fujita pp 11332–11339 DOI: 10.1021/jp002709y

Ab Initio Study on the Mechanism of the Reactions of the Nitrate Radical with Haloalkenes:  1,2-Dichloroethene, 1,1-Dichloroethene, Trichloroethene, and Tetrachloroethene M. Pilar Pérez-Casany, Ignacio Nebot-Gil, and José Sánchez-Marín pp 11340–11346 DOI: 10.1021/jp001046h Supporting Info

Cyclization/Fission and Fragmentation/Recombination Mechanisms for the 1,2 Shift in Free Radicals:  A Computational Study of H2C•−CH2X (X = −C=CH2, and −CH=NH) and H2C•−CH2CY=O (Y = −H, −F, −Cl, −CH3, −CN, −SH, −SCH3, −OH, and −O-) Philip George, Jenny P. Glusker, and Charles W. Bock pp 11347–11354 DOI: 10.1021/jp001318g Supporting Info

Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies on Dipole Polarizabilities and Dipole Polarizability Anisotropies Michael Lewis, Zhengyu Wu, and Rainer Glaser pp 11355–11361 DOI: 10.1021/jp002927r Supporting Info

Ab Initio Calculations and Display of Enantiomeric and Nonenantiomeric Anisotropic Circular Dichroism:  The Lowest π → π* Excitation in Butadiene, Cyclohexadiene, and Methyl-Substituted Cyclohexadienes Aage E. HansenKeld L. Bak pp 11362–11370 DOI: 10.1021/jp001899+

Halogen-Capped Aniline Trimers. Away from the Polyaniline Paradigm by Isosteric Replacement of Amino Groups:  A Theoretical Study Lawrence T. Sein, Jr., Yen Wei, and Susan A. Jansen pp 11371–11374 DOI: 10.1021/jp001404g

Ab Initio Study of the Structural and Electronic Properties of a Real Size MoS2 Slab:  Mo27S54 Yong-Wang Li, Xian-Yong Pang, and Bernard Delmon pp 11375–11383 DOI: 10.1021/jp0014364

Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) James P. Lewis, Kurt R. Glaesemann, Kirk VanOpdorp, and Gregory A. Voth pp 11384–11389 DOI: 10.1021/jp002173g

Density Functional Study of the Interaction of Palladium Clusters with Hydrogen and CHx Species Valeria Bertani, Carlo Cavallotti, Maurizio Masi, and Sergio Carrà pp 11390–11397 DOI: 10.1021/jp002218d

Thermochemistry of Hydrochlorofluorosilanes:  A Gaussian-3 Study Siu-Hung Chien, Wai-Kee Li, and N. L. Ma pp 11398–11402 DOI: 10.1021/jp0022499

An Ab Initio Study of the Structures and Vibrational Spectra of Chromium Oxo-Anions and Oxyhalides Stephen Bell and Trevor J. Dines pp 11403–11413 DOI: 10.1021/jp002312u

Binding Enthalpies for Alkali Cation−Benzene Complexes Revisited David Feller, David A Dixon, and John B. Nicholas pp 11414–11419 DOI: 10.1021/jp002631l

Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory Jay C. Amicangelo and P. B Armentrout pp 11420–11432 DOI: 10.1021/jp002652f Supporting Info

Electron Propagator Theory of the Photoelectron Spectrum of Methanesulfenic Acid J. V. Ortiz pp 11433–11438 DOI: 10.1021/jp0030342

On the Distribution of Local Molecular Symmetry in Crystals Giuseppe Brancato and Francesco Zerbetto pp 11439–11442 DOI: 10.1021/jp002156r Supporting Info

Direct Photoisomerization of the 1,6-Diphenyl-1,3,5-hexatrienes. Medium Effect on Triplet and Singlet Contributions Jack Saltiel, Shujun Wang, Lucas P. Watkins, and Dong-Hoon Ko pp 11443–11450 DOI: 10.1021/jp002359f

Density Measurements on C12Ej Nonionic Micellar Solutions as a Function of the Head Group Degree of Polymerization (j = 5−8) Marco MaccariniGiuseppe Briganti pp 11451–11458 DOI: 10.1021/jp992686r

Issue 49

Pressure Stabilization and Solvation Thermodynamics of a Hemiketal Reaction Intermediate Alan D. Gift and Dor Ben-Amotz pp 11459–11462 DOI: 10.1021/jp0028352

Physical Chemistry of Airborne Sea Salt Particles and Their Components Barbara J. Finlayson-Pitts and John C. Hemminger pp 11463–11477 DOI: 10.1021/jp002968n

Time-Resolved Absorption Studies on the Photochromic Process of 2H-Benzopyrans in the Picosecond to Submillisecond Time Domain Yoichi Kodama, Takakazu Nakabayashi, Katsunori Segawa, Emi Hattori, Masako Sakuragi, Nobuyuki Nishi, and Hirochika Sakuragi pp 11478–11485 DOI: 10.1021/jp002032e

Relaxation of Optically Excited p-Nitroaniline:  Semiempirical Quantum-Chemical Calculations Compared to Femtosecond Experimental Results Vadim M. Farztdinov, Roland Schanz, Sergey A. Kovalenko, and Nikolaus P. Ernsting pp 11486–11496 DOI: 10.1021/jp001690w

Photoinduced Charge Separation and Recombination in a Novel Methanofullerene−Triarylamine Dyad Molecule Satoshi Komamine, Mamoru Fujitsuka, Osamu Ito, Kazuyuki Moriwaki, Toshiyuki Miyata, and Toshinobu Ohno pp 11497–11504 DOI: 10.1021/jp002319b Supporting Info

Collision-Free Infrared Multiphoton Dissociation of Silane J. Makowe, O. V. Boyarkin, and T. R. Rizzo pp 11505–11511 DOI: 10.1021/jp002566f

Ion Pairs from Photoexcited, “Random” Electron Donors and Acceptors:  Alkylbenzenes and Tetracyanoethylene Jinwei Zhou, Bret R. Findley, Alexey Teslja, Charles L. Braun, and Norman Sutin pp 11512–11521 DOI: 10.1021/jp003005r

A Model Study of Aggregation of Acetylene Molecules Kimberly Shuler and Clifford E. Dykstra pp 11522–11530 DOI: 10.1021/jp002872t

Mechanisms of in Situ Scanning Tunnelling Microscopy of Organized Redox Molecular Assemblies Alexander M. KuznetsovJens Ulstrup pp 11531–11540 DOI: 10.1021/jp993635x

Reaction of C3H2+ with Atomic Nitrogen:  A Theoretical Study Carmen Barrientos, Pilar Redondo, and Antonio Largo pp 11541–11548 DOI: 10.1021/jp002454o

Infrared Frequency-Modulation Probing of Product Formation in Alkyl + O2 Reactions:  I. The Reaction of C2H5 with O2 between 295 and 698 K Eileen P. Clifford, John T. Farrell, John D. DeSain, and Craig A. Taatjes pp 11549–11560 DOI: 10.1021/jp0024874

General Model for the Nonlinear pH Dynamics in the Oxidation of Sulfur(−II) Species C. Wayland Rushing and Richard C. ThompsonQingyu Gao pp 11561–11565 DOI: 10.1021/jp0023314 Supporting Info

Pattern Formation in the Belousov−Zhabotinsky Reaction with Photochemical Global Feedback Vladimir K. Vanag, Anatol M. Zhabotinsky, and Irving R. Epstein pp 11566–11577 DOI: 10.1021/jp002390h Supporting Info

The Atmospheric Chemistry of the Acetonoxy Radical John J. Orlando and Geoffrey S. TyndallLuc Vereecken and Jozef Peeters pp 11578–11588 DOI: 10.1021/jp0026991

Characterization of Elementary Chemical Reactions from Bifurcation Theory Juan Margalef-Roig, Salvador Miret-Artés, and Alejandro Toro-Labbé pp 11589–11592 DOI: 10.1021/jp0004415

Molecular Structure of p-Cyclohexylaniline. Comparison of Results Obtained by X-ray Diffraction with Gas Phase Laser Experiments and ab Initio Calculations Christoph Riehn, Alexander Degen, Andreas Weichert, Michael Bolte, Ernst Egert, Bernhard Brutschy, P. Tarakeshwar, and K. S. Kim pp 11593–11600 DOI: 10.1021/jp0008952 Supporting Info

An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation Nick H. Werstiuk, Heidi M. Muchall, and Stéphane Noury pp 11601–11605 DOI: 10.1021/jp001978l Supporting Info

Adsorption of Multiple H2 Molecules on Pd3 and Pd4 Clusters. A Density Functional Study Jerzy Moc, Djamaladdin G. Musaev, and Keiji Morokuma pp 11606–11614 DOI: 10.1021/jp0022104 Supporting Info

Theoretical Studies of the Electrocyclic Reaction Mechanisms of o-Xylylene to Benzocyclobutene Shogo Sakai pp 11615–11621 DOI: 10.1021/jp0024017

Theoretical Study on the Reaction Mechanism of Nickel Atoms with Carbon Dioxide Alexander M. Mebel and Der-Yan Hwang pp 11622–11627 DOI: 10.1021/jp002402z Supporting Info

Electrostatically Driven Geometry Changes Accompanying Charge Separation in Supposedly Rigid Bichromophoric Systems Michael J. Shephard and Michael N. Paddon-Row pp 11628–11635 DOI: 10.1021/jp002451b

Excitation Energy Dedicated Molecular Orbitals. Method and Applications to Magnetic Systems Carmen J. Calzado and Jean-Paul MalrieuJesús Cabrero and Rosa Caballol pp 11636–11643 DOI: 10.1021/jp0024975

An Electron Localization Function Study of the Lone Pair D. B. Chesnut pp 11644–11650 DOI: 10.1021/jp002957u

Copper(I) and Copper(II) Coordination Structure under Hydrothermal Conditions at 325 °C:  An X-ray Absorption Fine Structure and Molecular Dynamics Study John L. Fulton, Markus M. Hoffmann, John G. Darab, and Bruce J. PalmerEdward A. Stern pp 11651–11663 DOI: 10.1021/jp001949a

Excited State Properties of Donor−Acceptor Substituted trans-Stilbenes:  The meta-Amino Effect Frederick D. Lewis and Wilfried Weigel: p 11664 DOI: 10.1021/jp003723d

Issue 50

Exploring Single-File Diffusion in One-Dimensional Nanochannels by Laser-Polarized 129Xe NMR Spectroscopy Thomas Meersmann, John W. Logan, Roberto Simonutti, Stefano Caldarelli, Angiolina Comotti, Piero Sozzani, Lana G. Kaiser, and Alexander Pines pp 11665–11670 DOI: 10.1021/jp002322v

Excited-State Reaction of Short-Lived 2-Methylbenzophenone Enols Studied by Stepwise Two-Color Excitation Time-Resolved Thermal Lensing Technique Tadashi Suzuki, Takashi Omori, and Teijiro Ichimura pp 11671–11676 DOI: 10.1021/jp001464m

Decimated Signal Diagonalization for Fourier Transform Spectroscopy Dž. Belkić, P. A. Dando, J. Main, H. S. Taylor, and S. K. Shin pp 11677–11684 DOI: 10.1021/jp0015933

Molecular Structures and Infrared Spectra of p-Chlorophenol and p-Bromophenol. Theoretical and Experimental Studies Wiktor Zierkiewicz, Danuta Michalska, and Thérèse Zeegers-Huyskens pp 11685–11692 DOI: 10.1021/jp0020788 Supporting Info

Microsolvation of the Water Cation in Argon:  I. Ab Initio and Density Functional Calculations of H2O+−Arn (n = 0−4) Otto Dopfer pp 11693–11701 DOI: 10.1021/jp002476a

Microsolvation of the Water Cation in Argon:  II. Infrared Photodissociation Spectra of H2O+−Arn (n = 1−14) Otto Dopfer, Doris Roth, and John P. Maier pp 11702–11713 DOI: 10.1021/jp0024773

IR−UV Ion-Dip Spectroscopy of N-Benzylformamide Clusters:  Stepwise Hydration of a Model Peptide E. G. Robertson, M. R. Hockridge, P. D. Jelfs, and J. P. Simons pp 11714–11724 DOI: 10.1021/jp002788d

Conformational Analysis and Near-Infrared-Induced Rotamerization of Malonic Acid in an Argon Matrix Ermelinda M. S. Maçôas and Rui FaustoJan Lundell, Mika Pettersson, Leonid Khriachtchev, and Markku Räsänen pp 11725–11732 DOI: 10.1021/jp002853j

The Electronic Spectroscopy and Photophysics of Piperidine in the Vapor Phase Arthur M. Halpern, B. R. Ramachandran, and Eric D. Glendening pp 11733–11738 DOI: 10.1021/jp002990g

Properties of the HCl/Ice, HBr/Ice, and H2O/Ice Interface at Stratospheric Temperatures (200 K) and Its Importance for Atmospheric Heterogeneous Reactions Benoît Fluckiger, Laurent Chaix, and Michel J. Rossi pp 11739–11750 DOI: 10.1021/jp000273g

Onset and Synchronization of Complex Dynamic Behavior in the Light-Sensitive Belousov−Zhabotinsky Reaction with Periodic and Nearly Periodic Switching Marc R. Roussel and Jichang Wang pp 11751–11756 DOI: 10.1021/jp002514q

Radiolysis of Liquid Water at Temperatures up to 300 °C:  A Monte Carlo Simulation Study Marie-Anne Hervé du Penhoat, Thomas Goulet, Yvon Frongillo, Marie-Josée Fraser, Philippe Bernat, and Jean-Paul Jay-Gerin pp 11757–11770 DOI: 10.1021/jp001662d

Ab Initio Study of Proton Transfer between Protonated Formohydroxamic Acid and Water Molecules Szu-Jen Yen, Ching-Yeh Lin, and Jia-Jen Ho pp 11771–11776 DOI: 10.1021/jp0021143

Electronic Structure of Scandium and Titanium Carbide Cations, ScC+ and TiC+. Ground and Low-Lying States Ioannis S. K. Kerkines and Aristides Mavridis pp 11777–11785 DOI: 10.1021/jp002264d

Ab Initio Investigation of Electron Detachment in Dicarboxylate Dianions John M. Herbert and J. V. Ortiz pp 11786–11795 DOI: 10.1021/jp002657c

Matrix Isolation and Density Functional Study of the Reaction of OVCl3 with CH3SH Bruce S. Ault pp 11796–11800 DOI: 10.1021/jp002683a

Conformational Analysis of [12]aneN4 (1,4,7,10-Tetraazacyclododecane) and [14]aneN4 (1,4,8,11-Tetraazacyclotetradecane) Using Molecular Mechanics and ab Initio Methods Patrick Bultinck, Christian Van Alsenoy, Andre Goeminne, and Dirk Van de Vondel pp 11801–11809 DOI: 10.1021/jp0028709

An ab Initio Study of the Low-Lying Doublet States of Linear and T-Shaped Ga·N2 Edmond P. F. Lee and John M. Dyke pp 11810–11815 DOI: 10.1021/jp002869+

Hydrogen-Bonding Effects on Free-Radical Properties Daniel M. Chipman pp 11816–11821 DOI: 10.1021/jp003039z

Theoretical Study of Oxocyclohexadienylidene Isomers:  Electronic Structures and Molecular Properties Gyusung Chung, Michael V. Pak, Dana R. Reed, Steven R. Kass, and Mark S. Gordon pp 11822–11828 DOI: 10.1021/jp003653a Supporting Info

Bias and Inconsistency in Linear Regression Joel Tellinghuisen pp 11829–11835 DOI: 10.1021/jp002332w

Issue 51

Electron Paramagnetic Resonance Spectroscopy of Chromium in CrAPO-5 Molecular Sieves Bohdan V. Padlyak, Jan Kornatowski, Gabriela Zadrozna, Michał Rozwadowski, and Aleksander Gutsze pp 11837–11843 DOI: 10.1021/jp002490n

Solid-State 23Na Nuclear Magnetic Resonance of Sodium Complexes with Crown Ethers, Cryptands, and Naturally Occurring Antibiotic Ionophores:  A Direct Probe to the Sodium-Binding Sites Alan Wong and Gang Wu pp 11844–11852 DOI: 10.1021/jp002096p

Vibrational Stark Effects of Nitriles I. Methods and Experimental Results Steven S. Andrews and Steven G. Boxer pp 11853–11863 DOI: 10.1021/jp002242r

Observation of Rotational Isomers I:  A ZEKE and Hole-Burning Spectroscopy Study of 3-Methoxyphenol Susanne Ullrich, Wolf D. Geppert, Caroline E. H. Dessent, and Klaus Müller-Dethlefs pp 11864–11869 DOI: 10.1021/jp0024470

Observation of Rotational Isomers II:  A ZEKE and Hole-Burning Spectroscopy Study of Hydrogen-Bonded 3-Methoxyphenol·Water Clusters Wolf D. Geppert, Susanne Ullrich, Caroline E. H. Dessent, and Klaus Müller-Dethlefs pp 11870–11876 DOI: 10.1021/jp002448s

Evidence for the Role of Electron-Withdrawing Power of Functional Groups and [H+] for Electron-Transfer Reaction in Substituted Alkyl Sulfides Vijay B. Gawandi, Hari Mohan, and Jai P. Mittal pp 11877–11884 DOI: 10.1021/jp0026639

Adsorption and Reaction of Methanol Molecule on Nickel Cluster Ions, Nin+ (n = 3−11) Masahiko Ichihashi, Tetsu Hanmura, Ramkuber T. Yadav, and Tamotsu Kondow pp 11885–11890 DOI: 10.1021/jp0028610

Vibrational Spectroscopy for Size-Selected Fluorene−(H2O)n=1,2 Clusters in Supersonic Jets Nikhil Guchhait, Takayuki Ebata, and Naohiko Mikami pp 11891–11896 DOI: 10.1021/jp002958m

Reactions of Laser-Ablated Rhodium and Iridium Atoms with Nitric Oxide in Neon and Argon. Matrix Infrared Spectra and Density Functional Calculations of Rh(NO)1-3, Ir(NO)1-3, NRhO, NIrO, RhNO+, and IrNO+ Angelo Citra and Lester Andrews pp 11897–11908 DOI: 10.1021/jp0029919

Activated Radiationless Decay of Rhodamine 3B:  Polarity and Friction Effects José A. B. Ferreira, Sílvia M. B. Costa, and L. F. Vieira Ferreira pp 11909–11917 DOI: 10.1021/jp0017543

Photochemistry of Diflunisal in Nonionic (Brij-35) Micelles:  Influence of the Microenvironment on Photoionization, Electron Trapping, and Persistent Radical Effect Salvatore Sortino, Guido De Guidi, Salvatore Giuffrida, Alessandra Belvedere, and Giuseppe Condorelli pp 11918–11925 DOI: 10.1021/jp0024322

Heterogeneous Reaction of NO2 on Hexane Soot:  A Knudsen Cell and FT-IR Study Hind A. Al-Abadleh and V. H. Grassian pp 11926–11933 DOI: 10.1021/jp002918i

Mechanism and Kinetics of the Reaction between HS and Cl Radicals Stella M. Resende and Fernando R. Ornellas pp 11934–11939 DOI: 10.1021/jp001751q

Entropic Measures of Bond Multiplicity from the Information Theory Roman F. Nalewajski pp 11940–11951 DOI: 10.1021/jp001999f

Theoretical Study of the Gas-Phase Reaction of Diborane(3) Anion B2H3- with CO2 Zheng-wang Qu, Ze-sheng Li, Yi-hong Ding, and Chia-chung Sun pp 11952–11960 DOI: 10.1021/jp002122j

Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions G. L. Gutsev, B. K. Rao, and P. Jena pp 11961–11971 DOI: 10.1021/jp002252s

Spatial Energetics of Protonated LiH: Lower-Lying Potential Energy Surfaces from Valence Bond Calculations E. Bodo, F. A. Gianturco, and R. MartinazzoA. Forni,A. Famulari, and M. Raimondi pp 11972–11982 DOI: 10.1021/jp0022510

Intensities in the Spectra of Actinyl Ions Spiridoula Matsika and Russell M. PitzerDonald T. Reed pp 11983–11992 DOI: 10.1021/jp002580s

A Semiquantitative Description of Electrostatics and Polarization Substituent Effects: Gas-Phase Acid−Base Equilibria as Test Cases Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras pp 11993–11998 DOI: 10.1021/jp0025734

Theoretical Study of the Triplet N4 Potential Energy Surface Martina Bittererová and Tore BrinckHenric Östmark pp 11999–12005 DOI: 10.1021/jp002651n

Topological Analysis of Fluorinated Dimethyl Ethers and Their Protonated Forms Antonio Vila and Ricardo A. Mosquera pp 12006–12013 DOI: 10.1021/jp002725v

What Are the Reasons for the Kinetic Stability of a Mixture of H2 and O2? Michael Filatov, Werner Reckien, Sigrid D. Peyerimhoff, and Sason Shaik pp 12014–12020 DOI: 10.1021/jp0032208

Novel Interaction between Glutamate and the Cu2+/DMABN/β-CD Complex Swadeshmukul Santra, Peng Zhang, and Weihong Tan pp 12021–12028 DOI: 10.1021/jp994476k Supporting Info

Conductivity of Irradiated Pure Water Jerry GoodismanRick Blades pp 12029–12044 DOI: 10.1021/jp001755v

Comment on “Ground and Triplet Excited Structures and Spectroscopic Properties of Halogenated Zinc meso-Tetraphenylporphyrin” Toshie Ohya, Jun Takeda, and Mitsuo Sato pp 12045–12046 DOI: 10.1021/jp001535h

Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with Tetrachloroethylene. LeAnn B. Tichenor, John L. Graham, Takahiro Yamada, Philip H. Taylor, Jingping Peng, Xiaohua Hu, and Paul Marshall: p 12047 DOI: 10.1021/jp003764+

Heat Capacity Changes Accompanying Hydrophobic and Ionic Solvation:  A Monte-Carlo and Random Network Model Study Bhupinder Madan and Kim Sharp: p 12047 DOI: 10.1021/jp003954k