Volume 107
Main Index

Issue 01

Diffusion of Water in Liquid and Supercritical Carbon Dioxide:  An NMR Study Bin Xu, Kaz Nagashima, Joseph M. DeSimone, and Charles S. Johnson, Jr. pp 1–3 DOI: 10.1021/jp021943g

Using Diffusion Monte Carlo to Evaluate the Initial Conditions for Classical Studies of the Photodissociation Dynamics of HCl Dimer Benjamin M. Auer and Anne B. McCoy pp 4–12 DOI: 10.1021/jp021826l

The Field-Assisted Stepwise Dissociation of Acetone in an Intense Femtosecond Laser Field Xiao-ping Tang, Su-fan Wang, Mohamed E. Elshakre, Li-rong Gao, Yong-ling Wang, Hong-fei Wang, and Fan-ao Kong pp 13–18 DOI: 10.1021/jp026331a

Formation of Molecular Iodine from the Two-Photon Dissociation of CI4 and CHI3:  An Experimental and Computational Study Eric D. Tweeten, Benjamin J. Petro, and Robert W. Quandt pp 19–24 DOI: 10.1021/jp021610j

Investigation of the Gas-Phase Amino Acid Alanine by Synchrotron Radiation Photoelectron Spectroscopy Ivan Powis, Emma E. Rennie, Uwe Hergenhahn, Oliver Kugeler, and Reagan Bussy-Socrate pp 25–34 DOI: 10.1021/jp0266345

Zeeman Effects in Transient Spectral Hole-Burning of the R1 Line of NaMgAl(Oxalate)3·9H2O/Cr(III) in Low Magnetic Fields Joseph L. Hughes and Hans Riesen pp 35–42 DOI: 10.1021/jp026646q

Excitonic Behavior of Rhodamine Dimers:  A Single-Molecule Study Jordi Hernando, Martijn van der Schaaf, Erik M. H. P. van Dijk, Markus Sauer, María F. García-Parajó, and Niek F. van Hulst pp 43–52 DOI: 10.1021/jp0218995

Intramolecular Hydrogen Bonding in 2-Chloroethanol and 2-Bromoethanol and Anisotropic Interactions with He*(23S) Metastable Atoms:  Two-Dimensional Penning Ionization Electron Spectroscopy Combined with Quantum Chemistry Calculations Shan Xi Tian, Naoki Kishimoto, and Koichi Ohno pp 53–62 DOI: 10.1021/jp021941w

Isomerization and Decomposition Reactions of Primary Alkoxy Radicals Derived from Oxygenated Solvents Melissa A. Ferenac, Andrew J. Davis, Andrew S. Holloway, and Theodore S. Dibble pp 63–72 DOI: 10.1021/jp0262923 Supporting Info

The Effect of Light on the Bray−Liebhafsky Reaction Sándor Kéki, Gabriella Székely, and Mihály T. Beck pp 73–75 DOI: 10.1021/jp026334n

Formation of Cyanate (OCN) and Fulminate (ONC) Radicals from Anionic Precursors in the Gas Phase. A Joint Experimental and Theoretical Study Suresh Dua and John H. Bowie pp 76–82 DOI: 10.1021/jp021525b Supporting Info

Excited State Prototropic Activities in 2-Hydroxy 1-Naphthaldehyde Papia Chowdhury, Subhasis Panja, and Sankar Chakravorti pp 83–90 DOI: 10.1021/jp026404q

Theoretical Study on Cystine-Based Cyclobisamides Francesco Ferrante and Gianfranco La Manna pp 91–96 DOI: 10.1021/jp020821l

Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanes and Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities M. S. Sulatha, S. Sivaram, and U. Natarajan pp 97–103 DOI: 10.1021/jp0211887 Supporting Info

Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, Y=H, F, Cl, Br) Isomers Christine M. Aikens and Mark S. Gordon pp 104–114 DOI: 10.1021/jp021537x

Hydrogen Atom Adducts to the Amide Bond. Generation and Energetics of Amide Radicals in the Gas Phase Erik A. Syrstad, Daniel D. Stephens, and František Tureek pp 115–126 DOI: 10.1021/jp021402r

Bond Orders and Their Relationships with Cumulant and Unpaired Electron Densities Alicia Torre and Luis LainRoberto Bochicchio pp 127–130 DOI: 10.1021/jp021883e

Effects of Substituting Group on the Hydrogen Bonding in Phenol−H2O Complexes:  Ab Initio Study Doo-Sik Ahn, Sung-Woo Park, and Sungyul LeeBongsoo Kim pp 131–139 DOI: 10.1021/jp021519f

Quantum Chemical Calculation of Excited States of Flavin-Related Molecules Christian Neiss, Peter Saalfrank, Maja Parac, and Stefan Grimme pp 140–147 DOI: 10.1021/jp021671h

Configuration Interaction Study of the Low-Lying Electronic States of Silicon Monoxide Surya Chattopadhyaya, Anjan Chattopadhyay, and Kalyan Kumar Das pp 148–158 DOI: 10.1021/jp021845v

A Mechanistic Study of the Brønsted-Acid Catalysis of n-Hexane → Propane + Propene, Featuring Carbonium Ions Ken C. Hunter, Christa Seitz, and Allan L. L. East pp 159–168 DOI: 10.1021/jp021881u

Semiempirical Characterization of Homonuclear Diatomic Ions:  6. Group VI and VII Anions Edward S. Chen and Edward C. M. Chen pp 169–177 DOI: 10.1021/jp0268922

pH-Dependent Spectroscopy and Electronic Structure of the Guanine Analogue 6,8-Dimethylisoxanthopterin Eleanore Seibert, Alexander S. Chin, Wolfgang Pfleiderer, Mary E. Hawkins, William R. Laws, Roman Osman, and J. B. Alexander Ross pp 178–185 DOI: 10.1021/jp026904j Supporting Info

Molecular Structure, Vibrational Frequencies, and Energetics of the HCO, HOCO, and HCO2 Anions David A. Dixon and David FellerJoseph S. Francisco pp 186–190 DOI: 10.1021/jp0220736

Density Functional Calculations of Small Anionic Clusters of Group III Nitrides Aurora Costales and Ravindra Pandey pp 191–197 DOI: 10.1021/jp022202i

Ab Initio Study of the Thermal Isomerization of Tricyclo[3.1.0.02,6]hexane to (Z,Z)-1,3-Cyclohexadiene through the (E,Z)-1,3-Cyclohexadiene Intermediate Steven R. Davis, Kiet A. Nguyen, Koop Lammertsma, Daniell L. Mattern, and James E. Walker pp 198–203 DOI: 10.1021/jp027188o Supporting Info

Geometric and Energetic Aspects of Aluminum Nitride Cages Hai-Shun Wu, Fu-Qiang Zhang, Xiao-Hong Xu, Cong-Jie Zhang, and Haijun Jiao pp 204–209 DOI: 10.1021/jp027300i Supporting Info

Issue 02

Photodissociation Dynamics of Iodoform in Solution Magnus Wall, Alexander N. Tarnovsky, Torbjörn Pascher, Villy Sundström, and Eva Åkesson pp 211–217 DOI: 10.1021/jp0213856

Infrared Photodissociation Spectroscopy of Mg+(CO2)n and Mg+(CO2)nAr Clusters G. Gregoire, N. R. Brinkmann, D. van Heijnsbergen, H. F. Schaefer, and M. A. Duncan pp 218–227 DOI: 10.1021/jp026373z

Monitoring the Decomposition of Melamine in the Solid Phase by Electron Energy Loss Chronospectroscopy Susana Trasobares, Christine Kolczewski, Riitta Räty, Niclas Borglund, Arianna Bassan, Gilles Hug, Christian Colliex, Stefan Csillag, and Lars G. M. Pettersson pp 228–235 DOI: 10.1021/jp026340j

Dual Fluorescence and Excited-State Structural Relaxations in Donor−Acceptor Stilbenes Dina Pines, Ehud Pines, and Wolfgang Rettig pp 236–242 DOI: 10.1021/jp013171e Supporting Info

Gas Phase Structures and Conformational Properties of 1-Silabutane and 2-Silabutane Ingvar Arnason and Heinz Oberhammer pp 243–247 DOI: 10.1021/jp0263020

On the Transferability of Force Field Parameters - With an ab Initio Force Field Developed for Sulfonamides F. Sato and S. HojoH. Sun pp 248–257 DOI: 10.1021/jp026612i Supporting Info

The Arsenic Fluorides AsFn (n = 1−6) and Their Anions:  Structures, Thermochemistry, and Electron Affinities Wenguo Xu, Guoliang Li, Guang Yu, Yi Zhao, and Qianshu LiYaoming Xie and Henry F. Schaefer III pp 258–266 DOI: 10.1021/jp021825t

Theoretical Study of the Hydrogen-Abstraction Reactions for CH3CX3 + Cl → CH2CX3 + HCl (X = Cl and F) Jing-Fa Xiao, Ze-Sheng Li, Jing-Yao Liu, Li Sheng, and Chia-Chung Sun pp 267–271 DOI: 10.1021/jp021971z

Coming to Grips with N−H···N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point1 Osvald Knop, Kathryn N. Rankin, and Russell J. Boyd pp 272–284 DOI: 10.1021/jp022127b Supporting Info

Theoretical Studies of Mixed-Valence Transition Metal Complexes for Molecular Computing Sonja B. Braun-Sand and Olaf Wiest pp 285–291 DOI: 10.1021/jp0265945 Supporting Info

Calculation of NMR Chemical Shifts in Carbohydrates with ONIOM:  A Study of the Conformers of β-d-Glucopyranose Gail A. Rickard and Peter B. KaradakovGraham A. WebbKeiji Morokuma pp 292–300 DOI: 10.1021/jp027279l

Theoretical Study for the Potential Energy Surface of BH5 Using the Multicoefficient Correlated Quantum Mechanical Methods Yongho Kim, Jino Kim, and Kyung Hyun Kim pp 301–305 DOI: 10.1021/jp0270304

Experimental and Theoretical Characterization of Sonochemical Cells. Part 1. Cylindrical Reactors and Their Use to Calculate the Speed of Sound in Aqueous Solutions Peter R. Birkin, Timothy G. Leighton, John. F. Power, Matthew D. Simpson, Aurore M. L. Vinçotte, and Phillip F. Joseph pp 306–320 DOI: 10.1021/jp014532t

Graduate Students of Jack Beauchamp p 321 DOI: 10.1021/jp022561d

Issue 03

Direct Observation of Collective Blinking and Energy Transfer in a Bichromophoric System Philip Tinnefeld, Volker Buschmann, Kenneth D. Weston, and Markus Sauer pp 323–327 DOI: 10.1021/jp026565u

Kinetics of Triplet−Triplet Annihilation of Tetraphenylporphyrin in Liquid and Frozen Films of Decanol on the External Surface of Zeolite. Fast Probe Diffusion in Monolayers and Polycrystals Peter P. Levin, Sílvia M. B. Costa, Teresa G. Nunes, Luis F. Vieira Ferreira, Laura M. Ilharco, and Ana M. Botelho do Rego pp 328–336 DOI: 10.1021/jp021635i

Side-Bonded Pd-η2-(C2H2)1,2 and Pd2-η2-(C2H2) Complexes:  Infrared Spectra and Density Functional Calculations Xuefeng Wang and Lester Andrews pp 337–345 DOI: 10.1021/jp0267454

Effect of Electrolyte Diffusion on the Growth of NaCl Particles by Water Vapour Condensation Kari E. J. Lehtinen, Markku Kulmala, Peter Ctyroky, Tanja Futschek, and Regina Hitzenberger pp 346–350 DOI: 10.1021/jp020240w

Resonance Raman Spectra and Photophysical Properties of Ruthenium Complexes with the 3,3‘- Bipyridazine Ligand Joseph S. Gardner and Dennis P. StrommenWitold S. Szulbinski, Haiquan Su, and James R. Kincaid pp 351–357 DOI: 10.1021/jp0214312

Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals Andrei M. Tokmachev and Andrei L. Tchougréeff pp 358–365 DOI: 10.1021/jp0265034

Substituent Effects on Enthalpies of Formation:  Benzene Derivatives Otilia Mó and Manuel YáñezJosé ElgueroMaría Victoria Roux, Pilar Jiménez, and Juan Z. DávalosManuel A. V. Ribeiro da Silva and Maria das Dores M. C. Ribeiro da SilvaPilar Cabildo and Rosa Claramunt pp 366–371 DOI: 10.1021/jp0265790 Supporting Info

Improved Karplus Equations for 3JC1,H4 in Aldopentofuranosides:  Application to the Conformational Preferences of the Methyl Aldopentofuranosides Justin B. Houseknecht, Todd L. Lowary, and Christopher M. Hadad pp 372–378 DOI: 10.1021/jp026610y Supporting Info

Formation of a Supramolecular Porphyrin-Spacer-Acceptor Ternary Complex and Intracomplex Electron Transfer Joe Otsuki, Masayuki Takatsuki, Motomu Kaneko, Hironari Miwa, Toshio Takido, Manabu Seno, Ken Okamoto, Hiroshi Imahori, Mamoru Fujitsuka, Yasuyuki Araki, Osamu Ito, and Shunichi Fukuzumi pp 379–385 DOI: 10.1021/jp027165+

Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1-6, M = Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case Study Grant N. Merrill, Simon P. Webb, and Donald B. Bivin pp 386–396 DOI: 10.1021/jp0220128

Nucleophilic Substitution Reaction of Alkyl Halides:  A Case Study on Density Functional Theory (DFT) Based Local Reactivity Descriptors Ram Kinkar Roy pp 397–404 DOI: 10.1021/jp021664t

The Lithium Cation Binding Energies of Gaseous Amino Acids Wan Yong Feng, Scott Gronert, and Carlito Lebrilla pp 405–410 DOI: 10.1021/jp022112d

Gas-Phase Molecular Structure of Decachlorocorannulene, C20Cl10. An Electron-Diffraction Study Augmented by ab Initio, DFT, and Normal Coordinate Calculations Svein Samdal, Lise Hedberg, Kenneth Hedberg, Alan D. Richardson, Mihail Bancu, and Lawrence T. Scott pp 411–417 DOI: 10.1021/jp022266t Supporting Info

An Analysis of the Interactions between Nucleic Acid Bases:  Hydrogen-Bonded Base Pairs Rafał R. Toczyłowski and Sławomir M. Cybulski pp 418–426 DOI: 10.1021/jp021805r Supporting Info

Radical-Induced Oxidative Transformation of Quinoline A. Roxana Nicolaescu, Olaf Wiest, and Prashant V. Kamat pp 427–433 DOI: 10.1021/jp027112s

Issue 04

Femtosecond Dynamics of the Photoexcited Methyl Viologen Radical Cation Tilmann Häupl, Reiner Lomoth, and Leif Hammarström pp 435–438 DOI: 10.1021/jp0216023

Photoinduced Electron-Transfer Reaction between the Erythrosin Dianion and Mo(CN)84- in the Presence of Various Cations. The First Example of Enthalpy−Entropy Compensation in Electron Transfer between Anions Edwin K. L. Yeow, Leonardo D. Slep, Alexander K. Chibisov, and Silvia E. Braslavsky pp 439–446 DOI: 10.1021/jp026006n

Absorption Spectra and Photophysical Properties of a Series of Polypyridine Ligands Containing Appended Pyrenyl and Anthryl Chromophores and of Their Ruthenium(II) and Osmium(II) Complexes Béatrice Maubert, Nathan D. McClenaghan, Maria Teresa Indelli, and Sebastiano Campagna pp 447–455 DOI: 10.1021/jp0213497 Supporting Info

Charge Transfer Interactions of N-(4-Carboxyphenyl)trimellitimide Dibutyl Ester C. Spies, A. Lorenc, and R. GehrkeH. R. Kricheldorf pp 456–463 DOI: 10.1021/jp021560i

ELF Analysis of Out-of-Plane Aromaticity and In-Plane Homoaromaticity in Carbo[N]annulenes and [N]Pericyclynes C. Lepetit, B. Silvi, and R. Chauvin pp 464–473 DOI: 10.1021/jp026521l

Tunable Diode Laser Spectroscopy of cis-1,2-Difluoroethylene:  Rovibrational Analysis of the ν9 and ν5+ν10 Bands and Anharmonic Force Field Paolo Stoppa, A. Pietropolli Charmet, Santi Giorgianni, Sergio Ghersetti, and Alberto Gambi pp 474–479 DOI: 10.1021/jp0218488 Supporting Info

Intramolecular Interactions in Diiodonaphthalenes Igor Novak and Huiming JiangBranka Kova pp 480–484 DOI: 10.1021/jp0219202 Supporting Info

Two-Dimensional Penning Ionization Electron Spectroscopy of CH2ClI and CH2ClCN Shan Xi Tian, Naoki Kishimoto, and Koichi Ohno pp 485–493 DOI: 10.1021/jp021986x

Time-Resolved Impulsive Stimulated Raman Scattering from Excited-State Polyatomic Molecules in Solution Satoru Fujiyoshi, Satoshi Takeuchi, and Tahei Tahara pp 494–500 DOI: 10.1021/jp0270856

Photophysical Properties of Coumarin-500 (C500):  Unusual Behavior in Nonpolar Solvents Sanjukta Nad and Haridas Pal pp 501–507 DOI: 10.1021/jp021141l

Sequential Oscillations in the Uncatalyzed Bromate Oscillator and Their Simple Qualitative Model L'ubica Adamíková, Zuzana Farbulová, Peter Ševík, and Andrzej L. Kawczynski pp 508–511 DOI: 10.1021/jp0212646

Why Do Losses of Polyatomic Fragments Strongly Dominate Losses of Atoms at High Internal Energies? Methyl versus Cl• Loss from the 2-Chloropropane Cation C. E. Hudson, J. C. Traeger, L. L. Griffin, and D. J. McAdoo pp 512–517 DOI: 10.1021/jp021740s

Density Functional Computational Thermochemistry:  Determination of the Enthalpy of Formation of Methanethial-S,S-dioxide (Sulfene) Oscar N. Ventura, Martina Kieninger, and Pablo A. Denis pp 518–521 DOI: 10.1021/jp021661g

Theoretical Evaluation of the Global and Local Electrophilicity Patterns of Singlet Carbenes Patricia Pérez pp 522–525 DOI: 10.1021/jp021779x

HBFF-SVD Force Field Treatment of Ni(II) Porphine:  Important Long Range Cross Terms Hui-Hsu (Gavin) Tsai and M. Cather Simpson pp 526–541 DOI: 10.1021/jp0218037 Supporting Info

Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT Integration Grids T. Kuppens, W. Langenaeker, J. P. Tollenaere, and P. Bultinck pp 542–553 DOI: 10.1021/jp021822g Supporting Info

σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters Anastassia N. Alexandrova and Alexander I. Boldyrev pp 554–560 DOI: 10.1021/jp027008a

Reactions of Laser-Ablated Chromium Atoms, Cations, and Electrons with CO in Excess Argon and Neon:  Infrared Spectra and Density Functional Calculations on Neutral and Charged Unsaturated Chromium Carbonyls Lester Andrews, Mingfei Zhou, Gennady L. Gutsev, and Xuefeng Wang pp 561–569 DOI: 10.1021/jp026955g

Chromium Hydrides and Dihydrogen Complexes in Solid Neon, Argon, and Hydrogen:  Matrix Infrared Spectra and Quantum Chemical Calculations Xuefeng Wang and Lester Andrews pp 570–578 DOI: 10.1021/jp026930h

Characterization of the Pentacoordinate Sodium Cations in Hydrated Nucleoside 5‘-Phosphates by Solid-State 23Na NMR and Quantum Mechanical Calculations Alan Wong and Gang Wu pp 579–586 DOI: 10.1021/jp021937k

Reduction of Uranyl(VI) by Iron(II) in Solutions:  An Ab Initio Study Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, and Ingmar Grenthe pp 587–592 DOI: 10.1021/jp026900e Supporting Info

Issue 05

Velocity Distributions of SiF and SiF2 in an SiF4 Plasma Molecular Beam Jianming Zhang, Keri L. Williams, and Ellen R. Fisher pp 593–597 DOI: 10.1021/jp0212040

Electron Spin-Lattice Relaxation Processes of Radicals in Irradiated Crystalline Organic Compounds James R. Harbridge, Sandra S. Eaton, and Gareth R. Eaton pp 598–610 DOI: 10.1021/jp021504h

Effects of Solvent and Structural Dynamics on Electron Transfer Reactions of 4-Aminonaphthalene-1,8-dicarboximide Donor−Acceptor Molecules in Nematic Liquid Crystals and Isotropic Solvents Louise E. Sinks and Michael R. Wasielewski pp 611–620 DOI: 10.1021/jp021833+ Supporting Info

Nonadiabatic Dynamics:  A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations Graham A. Worth, Patricia Hunt, and Michael A. Robb pp 621–631 DOI: 10.1021/jp027117p

Solute Dependence of Three Pulse Photon Echo Peak Shift Measurements in Methanol Solution Yutaka Nagasawa, Ayako Watanabe, Hiroko Takikawa, and Tadashi Okada pp 632–641 DOI: 10.1021/jp0271559

IR Spectroscopy of OP−X and Derivatives:  Mistaken Identity on a Large Scale Evan G. Robertson and Don McNaughton pp 642–650 DOI: 10.1021/jp021302l

The Nitric Acid Hydrates:  Ab Initio Molecular Study, and RAIR Spectra of the Solids R. Escribano, M. Couceiro, P. C. Gómez, E. Carrasco, M. A. Moreno, and V. J. Herrero pp 651–661 DOI: 10.1021/jp0262620

Spectroscopic Characteristics of Pentacene In Shpol'skii Matrixes M. Banasiewicz, I. Deperasińska, and B. Kozankiewicz pp 662–667 DOI: 10.1021/jp021527w

Enthalpy Barriers for Asymmetric SN2 Alkyl Cation Transfer Reactions between Neutral and Protonated Alcohols Travis D. Fridgen and Terry B. McMahon pp 668–675 DOI: 10.1021/jp026818j

Reaction of Peroxyl Radicals with Ozone in Water Johan Lind, Gábor Merényi, Erik Johansson, and Tore Brinck pp 676–681 DOI: 10.1021/jp026323u

Systematic Comparisons between Broken Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices:  A Case Study of the Diels−Alder Reactions Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Syusuke Yamanaka, Kizashi Yamaguchi, and K. N. Houk pp 682–694 DOI: 10.1021/jp021125o Supporting Info

Response Reactions:  A Mathematical Well-Defined Way to Obtain Accurate Thermochemistry from ab Initio Calculations Ilie Fishtik, Ravindra Datta, and Joel F. Liebman pp 695–705 DOI: 10.1021/jp027089a

Theoretical Analysis and Numerical Simulation of Intramolecular Barriers in Polyphenyl-Based Molecular Devices M. Girlanda and M. Macucci pp 706–711 DOI: 10.1021/jp021912l

Electric Quadrupole and Hexadecapole Moment, Dipole and Quadrupole Polarizability, Second Electric Dipole Hyperpolarizability for P2, and a Comparative Study of Molecular Polarization in N2, P2, and As2 George Maroulis and Demetrios Xenides pp 712–719 DOI: 10.1021/jp026934m

Theoretical Study of Molecular Structure and Gas-Phase Acidity of Some Biologically Active Sulfonamides Milan Remko pp 720–725 DOI: 10.1021/jp026980m

A Solid-State Multinuclear Magnetic Resonance Investigation of Hexamethylborazine Michelle A. M. Forgeron, David L. Bryce, Roderick E. Wasylishen, and Roland Rösler pp 726–735 DOI: 10.1021/jp022139x

Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges Adrienn Ruzsinszky, Christian Van Alsenoy, and Gábor I. Csonka pp 736–744 DOI: 10.1021/jp026234h

Reactivities of Some Electrogenerated Organic Cation Radicals in Room-Temperature Ionic Liquids:  Toward an Alternative to Volatile Organic Solvents? C. Lagrost, D. Carrié, M. Vaultier, and P. Hapiot pp 745–752 DOI: 10.1021/jp026907w

Precise Equilibrium Constants from Spectrophotometric Data:  BrCl in Br2/Cl2 Gas Mixtures Joel Tellinghuisen pp 753–757 DOI: 10.1021/jp027227w

Structural XAFS Investigation of Eu2+ and Sr2+ Poly(amino carboxylates):  Consequences for Water Exchange Rates on MRI-Relevant Complexes Gilles Moreau, László Burai, Lothar Helm, Juris Purans, and André E. Merbach pp 758–769 DOI: 10.1021/jp0267510

Electronic Communication in Fullerene Dimers. Electrochemical and Electron Paramagnetic Resonance Study of the Reduction of C120O. Alan L. Balch, David A. Costa, W. Ronald Fawcett, and Krzysztof Winkler: p 770 DOI: 10.1021/jp013272c

Issue 06

New Feature in The Journal of Physical Chemistry A/B Mostafa A. El-Sayed p 771 DOI: 10.1021/jp030016m

The Benzene/Water/Hexafluorobenzene Complex:  A Computational Study Mario Raimondi, Gabriele Calderoni, Antonino Famulari, Laura Raimondi, and Franco Cozzi pp 772–774 DOI: 10.1021/jp021775s

Gas Phase Study of the Clustering Reactions of C2H5+, s-C3H7+, and t-C4H9+ with CO2 and N2O:  Isomeric Structure of C2H5+, C2H5+(CO2)n, and C2H5+(N2O)n Kenzo Hiraoka, Takashi Shoda, Ichiro Kudaka, Susumu Fujimaki, and Susumu MizuseShinichi YamabeHiroaki WasadaYuko Wasada-Tsutsui pp 775–781 DOI: 10.1021/jp0215264 Supporting Info

Vibrational and Electronic Spectroscopy of Acenaphthylene and Its Cation John Banisaukas, Jan Szczepanski, John Eyler, and Martin ValaSo HirataMartin Head-GordonJos Oomens, Gerard Meijer, and Gert von Helden pp 782–793 DOI: 10.1021/jp0219754

Electron Autodetachment from Isolated Nickel and Copper Phthalocyanine−Tetrasulfonate Tetraanions:  Isomer Specific Rates Katharina Arnold, Teodor Silviu Balaban, Martine N. Blom, Oli T. Ehrler, Stefan Gilb, Oliver Hampe, Johan E. van Lier, J. Mathias Weber, and Manfred M. Kappes pp 794–803 DOI: 10.1021/jp022141o

Photochemical Double-Proton-Transfer Reactions in 2,6-Dithiopurine. A Matrix Isolation Study Hanna Rostkowska, Leszek Lapinski, and Maciej J. Nowak pp 804–809 DOI: 10.1021/jp026390o Supporting Info

Benzopinacol Radical Cation Jacek Rogowski, Jacek Zielonka, Andrzej Marcinek, and Jerzy GbickiPaweł Bednarek pp 810–814 DOI: 10.1021/jp021348e Supporting Info

Investigation of the Stereodynamics of Axially Chiral 1,8-Bis(2,2‘-diphenyl-4,4‘-dipyridyl)naphthalene and Cryogenic Separation of Its syn/anti-Isomers Christian Wolf and Gilbert E. Tumambac pp 815–817 DOI: 10.1021/jp0272926

Rate Constants for RO2 + HO2 Reactions Measured under a Large Excess of HO2 Andrew A. Boyd, Pierre-Marie Flaud, Nicolas Daugey, and Robert Lesclaux pp 818–821 DOI: 10.1021/jp026581r Supporting Info

Ionization Energies and Dyson Orbitals of Cytosine and 1-Methylcytosine O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 822–828 DOI: 10.1021/jp021996y

Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene Jason Quenneville and Todd J. Martínez pp 829–837 DOI: 10.1021/jp021210w Supporting Info

Structure−Property Relationships in Phosphole-Containing π-Conjugated Systems:  A Quantum Chemical Study David Delaere, Minh Tho Nguyen, and Luc G. Vanquickenborne pp 838–846 DOI: 10.1021/jp026227t

Stucture and Conformational Properties of Bis(trifluoromethyl) Peroxydicarbonate, CF3OC(O)O−OC(O)OCF3 Drahomír Hnyk, Jan Macháek, Gustavo A. Argüello, Helge Willner, and Heinz Oberhammer pp 847–851 DOI: 10.1021/jp021523r

Spin−Orbit and Relativistic Effects on Structures and Stabilities of Group 17 Fluorides EF3 (E = I, At, and Element 117):  Relativity Induced Stability for the D3h Structure of (117)F3 Cheolbeom Bae, Young-Kyu Han, and Yoon Sup Lee pp 852–858 DOI: 10.1021/jp026531m

D3d Ground-State Structure of V(CO)6:  A Combined Matrix Isolation and ab Initio Study of the Jahn−Teller Effect Eduard Bernhardt, Helge Willner, Andreas Kornath, Jürgen Breidung, Michael Bühl, Volker Jonas, and Walter Thiel pp 859–868 DOI: 10.1021/jp021835u Supporting Info

Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory Calculations José R. B. Gomes and Manuel A. V. Ribeiro da Silva pp 869–874 DOI: 10.1021/jp026707k Supporting Info

Mesoscopic Treatment of a Fluid/Liquid Interface. 1. Theory Aly J. Castellanos, German Urbina-Villalba, and Máximo García-Sucre pp 875–882 DOI: 10.1021/jp021908+

Mesoscopic Treatment of a Fluid/Liquid Interface. 2. Air/Water Interfacial Tension Aly J. Castellanos, German Urbina-Villalba, and Máximo García-Sucre pp 883–887 DOI: 10.1021/jp0219092

Theoretical Calculation of ClONO2 and BrONO2 Bond Dissociation Energies Peng Zou, Agnes Derecskei-Kovacs, and Simon W. North pp 888–896 DOI: 10.1021/jp021961y Supporting Info

The Relation between Bond Lengths and Dissociation Energies of Carbon−Carbon Bonds Andreas A. Zavitsas pp 897–898 DOI: 10.1021/jp0269367

Trimethylene Sulfide···(HCl)n (n = 1, 2) Complexes:  A Theoretical Study H. Valdés and J. A. Sordo pp 899–907 DOI: 10.1021/jp022110t

Conformational Properties of 2-Fluoroanisole in the Gas Phase Vladimir P. Novikov, Lev V. Vilkov, and Heinz Oberhammer pp 908–913 DOI: 10.1021/jp022235y

Theoretical Study of the SC3Hm+ Systems, m = {3, 4} Francisco J. Gómez and Jesús R. Flores pp 914–935 DOI: 10.1021/jp027309k Supporting Info

Diffusion of Sucrose and α,α-Trehalose in Aqueous Solutions Nancy Ekdawi-Sever and Juan J. de PabloEmily Feick and Ernst von Meerwall pp 936–943 DOI: 10.1021/jp020187b

Photolysis of Compressed Sodium Azide (NaN3) as a Synthetic Pathway to Nitrogen Materials Suhithi M. Peiris and Thomas P. Russell pp 944–947 DOI: 10.1021/jp025963u

Effects of Molecular Structure and Hydrogen Bonding on the Radiationless Deactivation of Singlet Excited Fluorenone Derivatives. László Biczók, Tibor Bérces, and Haruo Inoue p 948 DOI: 10.1021/jp992016l

Issue 07

Ab Initio Studies of the Microsolvation of Ions Szczepan Roszak and Jerzy Leszczynski pp 949–955 DOI: 10.1021/jp0219808

Ultrafast Solvation Dynamics:  A View from the Solvent's Perspective Using a Novel Resonant-Pump, Nonresonant-Probe Technique David F. Underwood and David A. Blank pp 956–961 DOI: 10.1021/jp027134e

Structures of Hydrated Oxygen Anion Clusters:  DFT Calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O)n (n = 0−4) Takamasa Seta, Mitsuo Yamamoto, Masateru Nishioka, and Masayoshi Sadakata pp 962–967 DOI: 10.1021/jp0271662

Enhancement of the Stimulated Raman Scattering of Benzene−Toluene Mixtures under Strong Excitation Condition in the Liquid Phase Hiroharu Yui, Takahito Nakajima, Kimihiko Hirao, and Tsuguo Sawada pp 968–973 DOI: 10.1021/jp021993l

Solvation of a Flexible Biomolecule in the Gas Phase:  The Ultraviolet and Infrared Spectroscopy of Melatonin−Water Clusters Gina M. Florio and Timothy S. Zwier pp 974–983 DOI: 10.1021/jp027053i Supporting Info

Photodissociation Spectroscopy of Zn+−Methanol W.-Y. Lu, T.-H. Wong, Y. Sheng, A. T. Lytle, and P. D. Kleiber pp 984–989 DOI: 10.1021/jp022028y

Reactions of Laser-Ablated Mo and W Atoms, Cations, and Electrons with CO in Excess Neon:  Infrared Spectra and Density Functional Calculations on Neutral and Charged Unsaturated Metal Carbonyls Lester Andrews, Mingfei Zhou, and Gennady L. Gutsev pp 990–999 DOI: 10.1021/jp026978v

Picosecond and Steady-State Emission of [Ru(phen)2dppz]2+ in Glycerol:  Anomalous Temperature Dependence Björn Önfelt, Johan Olofsson, Per Lincoln, and Bengt Nordén pp 1000–1009 DOI: 10.1021/jp0269266 Supporting Info

Wavelength Dependence of the Primary Ozone Formation in High-Pressure O2 and O2/CO2 Mixtures under Irradiation from 232 to 255 nm Kazuko Sugimoto, Junichiro Otomo, and Seiichiro Koda pp 1010–1017 DOI: 10.1021/jp020367l

Structures, Rotational Barriers, and Thermochemical Properties of β-Chlorinated Ethyl Hydroperoxides Hongyan Sun and Joseph W. Bozzelli pp 1018–1024 DOI: 10.1021/jp022298g Supporting Info

Self-Association of Isoguanine Nucleobases and Molecular Recognition of Alkaline Ions:  Tetrad vs Pentad Structures Michael Meyer and Jürgen Sühnel pp 1025–1031 DOI: 10.1021/jp0269219

Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds:  An ab Initio Quantum Chemical Study Eva Mrázková and Pavel Hobza pp 1032–1039 DOI: 10.1021/jp026895e

Ab Initio Studies of ClOx Reactions. 3. Kinetics and Mechanism for the OH + OClO Reaction Zhen-Feng Xu, Rongshun Zhu, and M. C. Lin pp 1040–1049 DOI: 10.1021/jp021183+

Zinc Complexation in Hydrothermal Chloride Brines:  Results from ab Initio Molecular Dynamics Calculations D. J. Harris and J. P. BrodholtD. M. Sherman pp 1050–1054 DOI: 10.1021/jp026098g

A Quasiclassical Trajectory Study of the Multichannel H(1) + H(2)BO → BO + H2, H(1)BO + H(2), HOB + H Reaction M. Albertí, J. M. Lucas, and A. Aguilar pp 1055–1065 DOI: 10.1021/jp026173n

Computational Study of the HCCO + NO Reaction:  ab Initio MO/vRRKM Calculations of the Total Rate Constant and Product Branching Ratios I. V. Tokmakov, L. V. Moskaleva, D. V. Paschenko, and M. C. Lin pp 1066–1076 DOI: 10.1021/jp022024t Supporting Info

Issue 08

Theoretical Thermochemistry:  Ab Initio Heat of Formation for Hydroxylamine S. R. Saraf, W. J. Rogers, M. S. Mannan, M. B. Hall, and L. M. Thomson pp 1077–1081 DOI: 10.1021/jp026027h Supporting Info

Photoactive Yellow Protein, A New Type of Photoreceptor Protein:  Will This “Yellow Lab” Bring Us Where We Want to Go? Klaas J. Hellingwerf, Johnny Hendriks, and Thomas Gensch pp 1082–1094 DOI: 10.1021/jp027005y

Front Propagation in Patterned Precipitation. 2. Electric Effects in Precipitation−Dissolution Patterning Schemes M. Al-Ghoul and R. Sultan pp 1095–1101 DOI: 10.1021/jp022433p

Decatungstate Photocatalyzed Electron-Transfer Reactions of Alkenes. Interception of the Geminate Radical Ion Pair by Oxygen Charles Tanielian, Rachid Seghrouchni, and Claude Schweitzer pp 1102–1111 DOI: 10.1021/jp0217031

Vibrational and Electronic Spectroscopy of Sulfuric Acid Vapor Paul E. Hintze, Henrik G. Kjaergaard, Veronica Vaida, and James B. Burkholder pp 1112–1118 DOI: 10.1021/jp0263626 Supporting Info

Effect of Temperature and Concentration on Self-Association of Octan-3-ol Studied by Vibrational Spectroscopy and Dielectric Measurements Mirosław A. Czarnecki and Kazimierz Orzechowski pp 1119–1126 DOI: 10.1021/jp026384s

Spectral Simulation of the ESR Spectra of Polyphenol Radicals Formed by Reaction with Hydroxyl Radical Hisashi Yoshioka, Yasunori Ohashi, Hiroshi Fukuda, Yasushi Senba, and Hiroe Yoshioka pp 1127–1132 DOI: 10.1021/jp021987p

Effect of Pentanol and Salt on the Fusion−Scission Kinetics for CTAB Micelles Bernard Michels and Gilles Waton pp 1133–1137 DOI: 10.1021/jp025600u

Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp3):  First-Principles Predictions Using the Reaction Class Transition State Theory Shaowen Zhang and Thanh N. Truong pp 1138–1147 DOI: 10.1021/jp021265y

Photochemical Studies of CH3C(O)OONO2 (PAN) and CH3CH2C(O)OONO2 (PPN):  NO3 Quantum Yields Matthew H. Harwood, James M. Roberts, Gregory J. Frost, A. R. Ravishankara, and James B. Burkholder pp 1148–1154 DOI: 10.1021/jp0264230

Experimental Study of SO2 Formation in the Reactions of CH3SO Radical with NO2 and O3 in Relation with the Atmospheric Oxidation Mechanism of Dimethyl Sulfide Dmitri Borissenko, Alexander Kukui, Gérard Laverdet, and Georges Le Bras pp 1155–1161 DOI: 10.1021/jp021701g

Pyrolysis Chemistry of Cubane and Methylcubane:  The Effect of Methyl Substitution on Stability and Product Branching Zhi Li and Scott L. Anderson pp 1162–1174 DOI: 10.1021/jp022554p

Cope Rearrangement of 1,5-Hexadiene:  Full Geometry Optimizations Using Analytic MR-CISD and MR-AQCC Gradient Methods Elizete Ventura, Silmar Andrade do Monte, Michal Dallos, and Hans Lischka pp 1175–1180 DOI: 10.1021/jp0259014 Supporting Info

The Formation of CCBO and [CCBO]+ from [CCBO]- in the Gas Phase:  A Joint Experimental and Theoretical Study Andrew M. McAnoy, Suresh Dua, Detlef Schröder, John H. Bowie, and Helmut Schwarz pp 1181–1187 DOI: 10.1021/jp0214920 Supporting Info

Theoretical Study of Hydration of Cyanamide and Carbodiimide Francesco Tordini, Alessandro Bencini, Maurizio Bruschi, Luca De Gioia, Giuseppe Zampella, and Piercarlo Fantucci pp 1188–1196 DOI: 10.1021/jp026535r Supporting Info

Structural Aspects of Donor−Acceptor Interactions Viktória Horváth, Attila Kovács, and István Hargittai pp 1197–1202 DOI: 10.1021/jp022072d

Hydrogen Trioxide Anion:  A Possible Atmospheric Intermediate and Path to Oxygen-Rich Molecules Ben Elliott, Anastassia N. Alexandrova, and Alexander I. Boldyrev pp 1203–1206 DOI: 10.1021/jp026126v

Modeling of a Rotaxane-Based Molecular Device Xiange Zheng and Karl Sohlberg pp 1207–1215 DOI: 10.1021/jp0267611

HOSO2−H2O Radical Complex and Its Possible Effects on the Production of Sulfuric Acid in the Atmosphere Eric T. Aaltonen and Joseph S. Francisco pp 1216–1221 DOI: 10.1021/jp021977o

Locating Electronic Degeneracies of Polyatomic Molecules:  A General Method for Nonsymmetric Molecules S. Zilberg and Y. Haas pp 1222–1227 DOI: 10.1021/jp022287n

Cation−π Interactions:  A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes Dongwook Kim, Shaowen Hu, P. Tarakeshwar, and Kwang S. KimJames M. Lisy pp 1228–1238 DOI: 10.1021/jp0224214 Supporting Info

Issue 09

Laser Photolysis Studies of Rhodium(III) Porphyrins. Photodissociation of Axial Phosphine Ligand in the Temperature Range 300−200 K Hiroyuki Suzuki, Yoshio Miyazaki, and Mikio Hoshino pp 1239–1245 DOI: 10.1021/jp021529g

Low-Temperature Photochemistry and Photodynamics of the Chromophore of Green Fluorescent Protein (GFP) Markus Stübner and Peter Schellenberg pp 1246–1252 DOI: 10.1021/jp027038d

Diffusion of Buckminsterfullerene in n-Alkanes Bruce A. Kowert, Nhan C. Dang, Kurtis T. Sobush, and Louis G. Seele III pp 1253–1257 DOI: 10.1021/jp022251v

Molecular Properties Obtained by Analysis of Electronic Spectra Containing Interference Dips. Comparisons of Analytical Equations and Exact Models Based on Coupled Potential Energy Surfaces Guillaume Bussière and Christian ReberDaniel Neuhauser, Derek A. Walter, and Jeffrey I. Zink pp 1258–1267 DOI: 10.1021/jp0218490

Transition Metal Dimer Internuclear Distances from Measured Force Constants Joseph L. Jules and John R. Lombardi pp 1268–1273 DOI: 10.1021/jp027493+

Electron Transfer-Induced cis−trans Isomerization of [Mn(CN)(CO)2{P(OPh)3}(Ph2PCH2PPh2)]:  Solution and Solid State Voltammetric Studies Conor F. Hogan, Alan M. Bond, Aaron K. Neufeld, Neil G. Connelly, and Estefania Llamas-Rey pp 1274–1283 DOI: 10.1021/jp027529y

Contribution of Diffusion to the Quenching by Oxygen of the Lowest Electronically Excited Singlet and Triplet States of Aromatic Molecules in Liquid Solution under High Pressure Masami Okamoto, Takahisa Tamai, and Fujio Tanaka pp 1284–1289 DOI: 10.1021/jp021086g

Oxygen Production and Numerical Simulations of the Interphase Transport in the Modified Oscillating Briggs−Rauscher Reaction Peter Ševík, Katarína Kissimonová, and L'ubica Adamíková pp 1290–1295 DOI: 10.1021/jp021301t

Kinetics of Heterogeneous Ice Nucleation on the Surfaces of Mineral Dust Cores Inserted into Aqueous Ammonium Sulfate Particles Hui-Ming Hung, Adam Malinowski, and Scot T. Martin pp 1296–1306 DOI: 10.1021/jp021593y

On the Reaction of 2,4,5-Trichlorophenol with Hydroxyl Radicals:  New Information on Transients and Their Properties Marija Bonifaić, Klaus-Dieter Asmus, and Kimberly A. Gray pp 1307–1312 DOI: 10.1021/jp026620z

Hydrogen Peroxide Photolysis in Acidic Aqueous Solutions Containing Chloride Ions. I. Chemical Mechanism Xiao-Ying Yu and John R. Barker pp 1313–1324 DOI: 10.1021/jp0266648

Hydrogen Peroxide Photolysis in Acidic Aqueous Solutions Containing Chloride Ions. II. Quantum Yield of HO•(Aq) Radicals Xiao-Ying Yu and John R. Barker pp 1325–1332 DOI: 10.1021/jp026666s

OH Reactivity and UV Spectra of Propane, n-Propyl Bromide, and Isopropyl Bromide Sergey N. Kozlov, Vladimir L. Orkin, Robert E. Huie, and Michael J. Kurylo pp 1333–1338 DOI: 10.1021/jp021806j Supporting Info

Electronic Spectrum of Cobalt-Free Corrins Calculated by TDDFT Method Maria Jaworska, Gabriela Kazibut, and Piotr Lodowski pp 1339–1347 DOI: 10.1021/jp021261t

Ab Initio Study of an H24O12 Zwitterion David J. Anick pp 1348–1358 DOI: 10.1021/jp027098j

Structure and Bonding in B6- and B6:  Planarity and Antiaromaticity Anastassia N. Alexandrova and Alexander I. BoldyrevHua-Jin Zhai and Lai-Sheng WangErich Steiner and Patrick W. Fowler pp 1359–1369 DOI: 10.1021/jp0268866

Agostic vs π-Interactions in Complexes of Ethynylsilanes and Ethynylgermanes with Cu+ in the Gas Phase Inés Corral, Otilia Mó, and Manuel Yáñez pp 1370–1376 DOI: 10.1021/jp026092r

First-Principle Study of Molecular Springs under Shear Deformation Hong Seok Kang and J. Bernholc pp 1377–1383 DOI: 10.1021/jp0267353 Supporting Info

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory Benjamin J. Lynch, Yan Zhao, and Donald G. Truhlar pp 1384–1388 DOI: 10.1021/jp021590l

Dissociation of Difluoroethylenes. I. Global Potential Energy Surface, RRKM, and VTST Calculations Jesús González-Vázquez, Antonio Fernández-Ramos, Emilio Martínez-Núñez, and Saulo A. Vázquez pp 1389–1397 DOI: 10.1021/jp021901s Supporting Info

Dissociation of Difluoroethylenes. II. Direct Classical Trajectory Study of the HF Elimination from 1,2-Difluoroethylene Jesús González-Vázquez, Emilio Martínez-Núñez, Antonio Fernández-Ramos, and Saulo A. Vázquez pp 1398–1404 DOI: 10.1021/jp021902k

Theoretical Study of the Low-Lying Electronically Excited States of OBrO Reinhard Vetter, Thomas Ritschel, and Lutz ZülickeKirk A. Peterson pp 1405–1412 DOI: 10.1021/jp021952p

Surface Heterogeneity and Diffusion in the Desorption of Methanol from WO3(001) Surfaces S. Ma, F. G. Amar, and B. G. Frederick pp 1413–1423 DOI: 10.1021/jp0222292

Theoretical Investigation of the Low-Energy States of CpMoCl(PMe3)2 and Their Role in the Spin-Forbidden Addition of N2 and CO Vidar R. Jensen and Rinaldo Poli pp 1424–1432 DOI: 10.1021/jp027212y

Unusual Temperature Dependence of Proton Transfer 3. Classical Kramers' Theory versus the Landau−Zener Curve-Crossing Formulation Boiko Cohen, Pavel Leiderman, and Dan Huppert pp 1433–1440 DOI: 10.1021/jp026415j

Photoinduced Anisotropy in Spin-Coated Films of Chiral Smectic Copolymethacrylates Containing Azobenzene Side Groups R. Rosenhauer, M. V. Kozlovsky, and J. Stumpe pp 1441–1446 DOI: 10.1021/jp021997q

Issue 10

Time-Resolved Electron Paramagnetic Resonance Study of the First Excited Triplet States of Dibenzocycloheptadienylidene and Diphenylmethylene Derivatives Kimio Akiyama, Atsuko Suzuki, Hiromi Morikuni, and Shozo Tero-Kubota pp 1447–1451 DOI: 10.1021/jp0267398

Solvent Polarity Dependence of Photoinduced Charge Separation and Recombination Processes of Ferrocene−C60 Dyads Mamoru Fujitsuka, Norie Tsuboya, Ryo Hamasaki, Masateru Ito, Shinji Onodera, Osamu Ito, and Yoshinori Yamamoto pp 1452–1458 DOI: 10.1021/jp027122t Supporting Info

Comprehensive Studies on Dual Excitation Behavior of Double Proton versus Charge Transfer in 4-(N-Substituted amino)-1H-pyrrolo[2,3-b]pyridines Chung-Chih Cheng, Chen-Pin Chang, Wei-Shan Yu, Fa-Tsai Hung, Yun-I Liu, Guo-Ray Wu, and Pi-Tai Chou pp 1459–1471 DOI: 10.1021/jp021243b

Ultraviolet Photodissociation Dynamics of Cl2 and CFCl3 Adsorbed on Water Ice Surfaces Akihiro Yabushita and Masahiro KawasakiShinri Sato pp 1472–1477 DOI: 10.1021/jp027454y

The Lowest Photoexcited Triplet State of Subphthalocyanine in Solid and Fluid Environments. Time-Resolved Electron Paramagnetic Resonance Studies Seigo Yamauchi, Akihiro Takahashi, Yohei Iwasaki, Masashi Unno, Yasunori Ohba, Jiro Higuchi, Aharon Blank, and Haim Levanon pp 1478–1485 DOI: 10.1021/jp0258210

Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Compounds and Their Ions. 6. Polycyclic Aromatic Nitrogen Heterocycles A. L. Mattioda, D. M. Hudgins, C. W. Bauschlicher, Jr, M. Rosi, and L. J. Allamandola pp 1486–1498 DOI: 10.1021/jp021938c

Kinetic Studies on the Reactions of Hydroxyl Radicals with Cyclic Ethers and Aliphatic Diethers Jennie Moriarty, Howard Sidebottom, John Wenger, Abdelwahid Mellouki, and Georges Le Bras pp 1499–1505 DOI: 10.1021/jp021267i

Solvated Electron Pairing with Earth Alkaline Metals in THF. 1. Formation and Structure of the Pair with Divalent Magnesium F. Renou, M. Mostafavi, P. Archirel, L. Bonazzola, and P. Pernot pp 1506–1516 DOI: 10.1021/jp0216124

Kinetics and Mechanism of the Addition of Aliphatic Amines to Transient Silenes William J. Leigh and Xiaojing Li pp 1517–1524 DOI: 10.1021/jp026267x Supporting Info

Kinetics and Mechanism for the Metalation of 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin with Bis(β-diketonato)copper(II) Complexes in Supercritical Carbon Dioxide and n-Hexane Yasuhiro Inada, Hideyuki Sato, Shi-jun Liu, Taichi Horita, and Shigenobu Funahashi pp 1525–1531 DOI: 10.1021/jp021862k Supporting Info

Dissociation, Relaxation, and Incubation in the Pyrolysis of Neopentane:  Heat of Formation for tert-Butyl Radical N. K. Srinivasan, J. H. Kiefer, and R. S. Tranter pp 1532–1539 DOI: 10.1021/jp027224j

Microsolvation of Alkali and Halide Ions in Acetonitrile Clusters Tao-Nhân V. Nguyen and Gilles H. Peslherbe pp 1540–1550 DOI: 10.1021/jp020728x

Density Functional Theory Investigation of the Reaction of the Chlorine Atom−Carbon Disulfide Molecular Complex with Dimethylbutane:  Implications for Tertiary Selectivity in Alkane Photochlorination Reactions Dongqi Wang, David Lee Phillips, and Wei-Hai Fang pp 1551–1556 DOI: 10.1021/jp021406w Supporting Info

Photochemistry of HCl(H2O)4:  Cluster Model of the Photodetachment of the Chloride Anion in Water Andrzej L. Sobolewski and Wolfgang Domcke pp 1557–1562 DOI: 10.1021/jp021533s

Differences and Similarities in the Reactivity of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study Djamaladdin G. MusaevKimihiko Hirao pp 1563–1573 DOI: 10.1021/jp027324p Supporting Info

Structures and Hydrogen Bonding Analysis of N,N-Dimethylformamide and N,N-Dimethylformamide−Water Mixtures by Molecular Dynamics Simulations Yi Lei, Haoran Li, Haihua Pan, and Shijun Han pp 1574–1583 DOI: 10.1021/jp026638+

Theoretical Studies for the Structural Properties and Electron Transfer Reactivity of C4H5N/C4H5N+ Coupling System Qiao Sun, Yuxiang Bu, and Mei Qin pp 1584–1596 DOI: 10.1021/jp026622j Supporting Info

Electronic Structure Properties of Carbazole-like Compounds:  Implications for Asphaltene Formation I. García-Cruz, J. M. Martínez-Magadán, P. Guadarrama, R. Salcedo, and F. Illas pp 1597–1603 DOI: 10.1021/jp0216676

Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds:  CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH David Feller and David A. DixonJoseph S. Francisco pp 1604–1617 DOI: 10.1021/jp021569k Supporting Info

Ab Initio and Variational Transition-State Theory Study of the CF3CF2OCH3 + OH Reaction Using Integrated Methods:  Mechanism and Kinetics J. Espinosa-García pp 1618–1626 DOI: 10.1021/jp021700o

Electron Delocalization in Isocyanates, Formamides, and Ureas: Importance of Orbital Interactions Prasad V. Bharatam, Rajnish Moudgil, and Damanjit Kaur pp 1627–1634 DOI: 10.1021/jp027044+ Supporting Info

Gas Phase Reactions between SiH4 and B2H6:  A Theoretical Study Shao-Wen Hu, Yi Wang, and Xiang-Yun Wang pp 1635–1640 DOI: 10.1021/jp027113k

Quantum Chemical Study on the Decomposition of N2O with O-, O2-, and O3- Elly J. Karlsen and Lars G. M. Pettersson pp 1641–1646 DOI: 10.1021/jp027245d

Stabilization of an All-Nitrogen Molecule by Oxygen Insertion:  Dissociation Pathways of N8O6 Douglas L. Strout pp 1647–1650 DOI: 10.1021/jp022327n

Ab Initio MP2 and DFT Study of the Thermal Syn Elimination Reaction in Ethyl Formate Jose M. Hermida-Ramón, Jesús Rodríguez-Otero, and Enrique M. Cabaleiro-Lago pp 1651–1654 DOI: 10.1021/jp027509w Supporting Info

Using Constrained Schrödinger Equations to Separate Resonant and Inductive Substituent Effects:  A New Methodology for Parametrizing Simple Models in Chemistry Benjamin G. Janesko, Craig J. Gallek, and David Yaron pp 1655–1663 DOI: 10.1021/jp027576q

On Chemical Reactors That Can Count J. Gorecki, K. Yoshikawa, and Y. Igarashi pp 1664–1669 DOI: 10.1021/jp021041f

Magnesium Clusters:  Structural and Electronic Properties and the Size-Induced Nonmetal-to-Metal Transition Julius Jellinek and Paulo H. Acioli: p 1670 DOI: 10.1021/jp0301655

Mesoscopic Treatment of a Fluid/Liquid Interface. 1. Theory Aly J. Castellanos, German Urbina-Villalba, and Máximo García-Sucre: p 1670 DOI: 10.1021/jp030206x

Mesoscopic Treatment of a Fluid/Liquid Interface. 2. Air/Water Interfacial Tension Aly J. Castellanos, German Urbina-Villalba, and Máximo García-Sucre: p 1670 DOI: 10.1021/jp030207p

Issue 11

Resonant Ionization Using IR Light:  A New Tool To Study the Spectroscopy and Dynamics of Gas-Phase Molecules and Clusters Gert von Helden, Deniz van Heijnsbergen, and Gerard Meijer pp 1671–1688 DOI: 10.1021/jp021982s

S1 → Sn and S2 → Sn Absorption of Azulene:  Femtosecond Transient Spectra and Excited State Calculations Paolo FoggiFrederik V. R. NeuwahlLaura Moroni and Pier Remigio Salvi pp 1689–1696 DOI: 10.1021/jp021313e

Luminescent Polymer Containing the Eu(III) Complex Having Fast Radiation Rate and High Emission Quantum Efficiency Yasuchika Hasegawa, Masaki Yamamuro, Yuji Wada, Nobuko Kanehisa, Yasushi Kai, and Shozo Yanagida pp 1697–1702 DOI: 10.1021/jp022397u

On the Electronic Structure of [1Fe] Fe−S Complexes from Anionic Photoelectron Spectroscopy Xin Yang, Xue-Bin Wang, You-Jun Fu, and Lai-Sheng Wang pp 1703–1709 DOI: 10.1021/jp027118h

Combined Matrix-Isolation FT-IR and Theoretical Study of the Intrinsic Tautomeric, Vibrational, and H-Bonding Properties of N4-Methoxycytosine Riet Ramaekers, Wim Dehaen, Ludwik Adamowicz, and Guido Maes pp 1710–1719 DOI: 10.1021/jp012744k Supporting Info

Midinfrared and Quantum-Chemical Study of the Structure, Conformation, and Isomerization of the Unstable CH3CH2OCN Molecule Tibor Pasinszki, Balázs Havasi, and Attila Kovács pp 1720–1726 DOI: 10.1021/jp0211990

Exploration of the Laser-Assisted Clustering and Reactivity of Trimethylaluminum with and without NH3 Alexander Demchuk, Steven Simpson, and Brent Koplitz pp 1727–1733 DOI: 10.1021/jp022252n

The Fenton Reaction. Dependence of the Rate on pH Mordechai L. Kremer pp 1734–1741 DOI: 10.1021/jp020654p

Synergy in the Autoxidation of S(IV) Inhibited by Phenolic Compounds Wanda Pasiuk-Bronikowska, Tadeusz Bronikowski, and Marek Ulejczyk pp 1742–1748 DOI: 10.1021/jp0208790

Gas-Phase Flow and Diffusion Analysis of the Droplet-Train/Flow-Reactor Technique for the Mass-Accommodation Processes Akihiro MoritaMasakazu SugiyamaSeiichiro Koda pp 1749–1759 DOI: 10.1021/jp021571b

Salt-Bridge Transition State for the Charge Separation Co(H2O)42+ → CoOH(H2O)2+ + H3O+ Martin K. BeyerRicardo B. Metz pp 1760–1762 DOI: 10.1021/jp027031w Supporting Info

Oxidation of Nitrite by Peroxynitrous Acid Patrick Maurer, Chris F. Thomas, Reinhard Kissner, Heinz Rüegger, Oswald Greter, Ursula Röthlisberger, and Willem H. Koppenol pp 1763–1769 DOI: 10.1021/jp0269064 Supporting Info

Formation and Decay of an Aromatic Vinyl Cation in Supercritical CF3H Toshihiko Arita and Okitsugu Kajimoto pp 1770–1775 DOI: 10.1021/jp026988w

Kinetics of the Reaction of C2Cl3 with Cl2 Sofya A. Kostina, Mikhail G. Bryukov, Alexander A. Shestov, and Vadim D. Knyazev pp 1776–1778 DOI: 10.1021/jp027162x Supporting Info

Identification of a Surface Alkylperoxy Radical in the Photocatalytic Oxidation of Acetone/O2 over TiO2 Anna L. Attwood, John L. Edwards, Christopher C. Rowlands, and Damien M. Murphy pp 1779–1782 DOI: 10.1021/jp022448n

Mercury Monoxide:  A Systematic Investigation of Its Ground Electronic State Benjamin C. Shepler and Kirk A. Peterson pp 1783–1787 DOI: 10.1021/jp027512f

Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4 Reaction Gap-Sue Kim, Thanh Lam Nguyen, Alexander M. Mebel, Sheng H. Lin, and Minh Tho Nguyen pp 1788–1796 DOI: 10.1021/jp0261410

New Approach for Determining the Conformational Features of Pseudorotating Ring Molecules Utilizing Calculated and Measured NMR Spin−Spin Coupling Constants Anan Wu and Dieter Cremer pp 1797–1810 DOI: 10.1021/jp022277m Supporting Info

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide M. Bolboaca, T. Iliescu, Cs. Paizs, F. D. Irimie, and W. Kiefer pp 1811–1818 DOI: 10.1021/jp021731j

Gaussian-3 Molecular Orbital Study of the Reaction of Boron with Methylamine and the Decomposition Paths of the Reaction Products Suk Ping So pp 1819–1824 DOI: 10.1021/jp0218241

Analysis of the Pyramidalization of the Peptide Group Nitrogen:  Implications for Molecular Mechanics Energy Functions Berit E. Mannfors, Noemi G. Mirkin, Kim Palmo, and Samuel Krimm pp 1825–1832 DOI: 10.1021/jp0219606

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges Adrienn Ruzsinszky, Sándor Kristyán, József L. Margitfalvi, and Gábor I. Csonka pp 1833–1839 DOI: 10.1021/jp027144f

Molecular Geometry of Monomeric and Dimeric Yttrium Trichloride from Gas-Phase Electron Diffraction and Quantum Chemical Calculations Balázs Réffy, Colin J. Marsden, and Magdolna Hargittai pp 1840–1849 DOI: 10.1021/jp027157t Supporting Info

Theoretical Study of Two-Photon Absorption Properties of a Series of Double-Layer Paracyclophane Derivatives Xin Zhou, Ai-Min Ren, Ji-Kang Feng, and Xiao-Juan Liu pp 1850–1858 DOI: 10.1021/jp027184j

Analyses of Nucleation Rates from Molecular Dynamics Simulations. II. Weight Functions, Generation of Stochastic Times, and Realistic Uncertainties E. Jean Jacob and Lawrence S. Bartell pp 1859–1866 DOI: 10.1021/jp022237i

Trimerization of Ethyne:  Growth and Evolution of Ring Currents in the Formation of the Benzene Ring Remco W. A. Havenith, Patrick W. Fowler, Leonardus W. Jenneskens, and Erich Steiner pp 1867–1871 DOI: 10.1021/jp0222907 Supporting Info

Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO2+ Complexes Alexander C. Saladino and Sarah C. Larsen pp 1872–1878 DOI: 10.1021/jp022297o Supporting Info

Gas Phase Generation of HCCCS and CCCHS Radicals from Anionic Precursors. The Rearrangement of CCCHS to HCCCS. A Joint Experimental and Theoretical Study Salvatore Peppe, Suresh Dua, Andrew M. McAnoy, and John H. Bowie pp 1879–1886 DOI: 10.1021/jp022328f Supporting Info

Electronic Structure of C5N2, C6N2, and Isoelectronic Molecules K. Chuchev and J. J. BelBruno pp 1887–1890 DOI: 10.1021/jp0223713

Thermodynamic Investigation on Self-Association of Alcohols in Carbon Tetrachloride by FT-NMR Spectroscopy Hemayat ShekaariHamid ModarressNaser Hadipour pp 1891–1895 DOI: 10.1021/jp014729l

Comment on “Initiation and Abstraction Reactions in the Pyrolysis of Acetone”1 Charles N. Cawood, Hiroshi Furue, S. Hosein Mousavipour, and Philip D. Pacey p 1896 DOI: 10.1021/jp027773p

Issue 12

Comparative Studies on Energy Relaxation Dynamics of Directly Linked ZnII Porphyrin Dimers with Different Dihedral Angles Hyun Sun Cho, Jae Kyu Song, Jeong-Hyon Ha, Sung Cho, and Dongho KimNaoya Yoshida and Atsuhiro Osuka pp 1897–1903 DOI: 10.1021/jp022480h Supporting Info

Vibrational Energy Relaxation of Selectively Excited Aromatic Molecules in Solution:  The Effect of a Methyl Rotor and Its Chemical Substitution J. Assmann, R. v. Benten, A. Charvat, and B. Abel pp 1904–1913 DOI: 10.1021/jp026817r

Ultrafast Dynamics of Dye Molecules in Solution as a Function of Temperature Jian-Yong Liu, Wen-Hui Fan, Ke-Li Han, Da-Li Xu, and Nan-Quan Lou pp 1914–1917 DOI: 10.1021/jp0268157

Measurement of Solvent Dynamics Effects on the Electron Transfer Reaction of Co(NH3)4ox+ in Mixed Solvents:  A Quantitative Approach K. Anbalagan, T. Geethalakshmi, and S. P. R. Poonkodi pp 1918–1927 DOI: 10.1021/jp022170z

Matrix Isolation Spectra and ab Initio Calculations of Isothiocyanic Acid Complexes with Carbon Monoxide Maria Wierzejewska and Adriana Olbert-Majkut pp 1928–1934 DOI: 10.1021/jp026379o

Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional Study Lei Miao, Jian Dong, Liang Yu, and Mingfei Zhou pp 1935–1940 DOI: 10.1021/jp0275185

Near-Infrared Spectroscopic Study of Hydrogen Bonding in Chiral and Racemic Octan-2-ol Mirosław A. Czarnecki pp 1941–1944 DOI: 10.1021/jp0270102

Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine−Water Clusters Yoshinori Nibu, Chie Okabe, and Hiroko Shimada pp 1945–1954 DOI: 10.1021/jp021897k

Near Edge X-ray Absorption Spectra of Some Small Polyatomic Molecules Kevin C. Prince, Robert Richter, Monica de Simone, Michele Alagia, and Marcello Coreno pp 1955–1963 DOI: 10.1021/jp0219045

The Rate and Equilibrium Constants for the Reaction NO3• + Cl- NO3- + Cl• in Aqueous Solutions G. A. Poskrebyshev, R. E. Huie, and P. Neta pp 1964–1970 DOI: 10.1021/jp0215724

Determination of the High-Pressure Limiting Rate Coefficient and the Enthalpy of Reaction for OH + SO2 Mark A. Blitz, Kevin J. Hughes, and Michael J. Pilling pp 1971–1978 DOI: 10.1021/jp026524y

Spectroscopic Study of Aqueous H2SO4 at Different Temperatures and Compositions:  Variations in Dissociation and Optical Properties Cathrine E. Lund Myhre, Daniel H. Christensen, Flemming M. Nicolaisen, and Claus J. Nielsen pp 1979–1991 DOI: 10.1021/jp026576n Supporting Info

Product Formation in the Cl-Initiated Oxidation of Cyclopropane John D. DeSain, Stephen J. Klippenstein, and Craig A. TaatjesMichael D. Hurley and Timothy J. Wallington pp 1992–2002 DOI: 10.1021/jp022120u

Kinetics of Elementary Reactions in the Chain Chlorination of Cyclopropane Michael D. Hurley, William F. Schneider, Timothy J. Wallington, and David J. MannJohn D. DeSain and Craig A. Taatjes pp 2003–2010 DOI: 10.1021/jp022121m

Short-Time Water Caging and Elementary Prehydration Redox Reactions in Ionic Environments Y. Gauduel, A. Hallou, and B. Charles pp 2011–2024 DOI: 10.1021/jp021745p

The Search for Sulfuric Acid Octahydrate:  Experimental Evidence Keith D. Beyer, Anne R. Hansen, and Michael Poston pp 2025–2032 DOI: 10.1021/jp026784f

Benzene Radical Ion in Equilibrium with Solvated Electrons Richard A. Marasas, Tomokazu Iyoda, and John R. Miller pp 2033–2038 DOI: 10.1021/jp026893u

Perturbation of the Oscillatory BZ Reaction with Methanol and Ethylene Glycol:  Experiments and Model Calculations Krisztina Pelle, Maria Wittmann, Zoltan Noszticzius, Renato Lombardo, Carmelo Sbriziolo, and Maria L. Turco Liveri pp 2039–2047 DOI: 10.1021/jp026713g

Formation of Alkoxyhydroperoxy Aldehydes and Cyclic Peroxyhemiacetals from Reactions of Cyclic Alkenes with O3 in the Presence of Alcohols Paul J. Ziemann pp 2048–2060 DOI: 10.1021/jp022114y

Enthalpy of Formation of 2Π3/2 SH Attila G. CsászárMatthew L. LeiningerAlexander Burcat pp 2061–2065 DOI: 10.1021/jp026605u Supporting Info

Substituent Ordering and Interpolation in Molecular Library Optimization Neil Shenvi, John M. Geremia, and Herschel Rabitz pp 2066–2074 DOI: 10.1021/jp021932n

Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20 and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+) Zhongfang Chen, Haijun Jiao, Damian Moran, Andreas Hirsch, Walter Thiel, and Paul von Ragué Schleyer pp 2075–2079 DOI: 10.1021/jp0273631

Stable Structures of Nitrogen-Rich Sulfides:  S(N3)m (m = 1−4) Li Jie Wang, Marek Z. Zgierski, and Paul G. Mezey pp 2080–2084 DOI: 10.1021/jp022074y

Gas-Phase Chemistry of NHxCly+ Ions. 3. Structure, Stability, and Reactivity of Protonated Trichloramine Federico Pepi, Andreina Ricci, and Marzio Rosi pp 2085–2092 DOI: 10.1021/jp026979n

Temperature Dependence of the Electrooptical Kerr Effect:  Anisotropic Electric Dipole Polarizabilities of NH3, CH3NH2, (CH3)2NH, and (CH3)3N Geoffrey L. D. Ritchie and Ewan W. Blanch pp 2093–2099 DOI: 10.1021/jp0223152

Electron Reorganization in Chemical Reactions. Structural Changes from the Analysis of Bond Order Profiles Robert Ponec and Gleb YuzhakovDavid L. Cooper pp 2100–2105 DOI: 10.1021/jp027431j

Theoretical Investigation of Alane−NH3-nFn and Alane−NH3-nCln (n = 0−3) Interactions Abderrahim Boutalib pp 2106–2109 DOI: 10.1021/jp0224057

Novel Push−Pull Phthalocyanines as Targets for Second-Order Nonlinear Applications Eva M. Maya, Eva M. García-Frutos, Purificación Vázquez, Tomás Torres, Guillermo Martín, Gema Rojo, Fernando Agulló-López, Raúl H. González-Jonte, Victor R. Ferro, José M. García de la Vega, Isabelle Ledoux, and Joseph Zyss pp 2110–2117 DOI: 10.1021/jp026653e

ArF Laser Photodissociation Dynamics of 1,4-Pentadien-3-ol:  Laser-Induced Fluorescence Observation of OH Rovibrational States Pradyot K. Chowdhury: p 2118 DOI: 10.1021/jp027626r

Photoinduced Electron-Transfer Reaction between the Erythrosin Dianion and Mo(CN)84- in the Presence of Various Cations. The First Example of Enthalpy−Entropy Compensation in Electron Transfer between Anions E. K. L. Yeow, L. D. Slep, A. K. Chibisov, and S. E. Braslavsky: p 2118 DOI: 10.1021/jp0300750

Issue 13

The Internal Energy of Neutral Ethylene Glycol Molecules Created in the Laser Vaporization of Aerosol Particles Ephraim Woods III, Roger E. Miller, and Tomas Baer pp 2119–2125 DOI: 10.1021/jp0218387

Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems Haobin WangMichael Thoss pp 2126–2136 DOI: 10.1021/jp0272668

Spin−Orbit Coupling Effect and Intramolecular Orbital Interactions:  Penning Ionization of CH2BrCl, CHBrCl2, and CH2BrCN by Collision with He*(23S) Metastable Atoms Shan Xi Tian, Naoki Kishimoto, and Koichi Ohno pp 2137–2147 DOI: 10.1021/jp0218950

Low-Energy Structures of (C6H6)13 as Determined by Low-Temperature Monte Carlo Simulations Using Several Potential Energy Surfaces David C. Easter pp 2148–2159 DOI: 10.1021/jp027475s

Empirical Determination of the Harmonic Force Constants in Benzene. 2. The C−H Stretch System Svetoslav Rashev pp 2160–2171 DOI: 10.1021/jp027333y

Electronic and Vibrational Properties of Porphycene Anions Rabbani M. Gulam, Toshio Matsushita, and Junji Teraoka pp 2172–2178 DOI: 10.1021/jp027683k

Rates and Products of the Dissociative Recombination of C3H7+ in Low-Energy Electron Collisions Anneli Ehlerding, Susan T. Arnold, A. A. Viggiano, Shirzad Kalhori, Jacek Semaniak, Alik M. Derkatch, S. Rosén, Magnus af Ugglas, and Mats Larsson pp 2179–2184 DOI: 10.1021/jp027729+

Kinetics of the OH + Methyl Vinyl Ketone and OH + Methacrolein Reactions at Low Pressure Bao Chuong and Philip S. Stevens pp 2185–2191 DOI: 10.1021/jp026036q

Mechanism of Photosensitized Generation of Singlet Oxygen during Oxygen Quenching of Triplet States and the General Dependence of the Rate Constants and Efficiencies of O2(1Σg+), O2(1Δg), and O2(3Σg-) Formation on Sensitizer Triplet State Energy and Oxidation Potential Claude Schweitzer, Zahra Mehrdad, Astrid Noll, Erich-Walter Grabner, and Reinhard Schmidt pp 2192–2198 DOI: 10.1021/jp026189d

The NH3 Mass Accommodation Coefficient for Uptake onto Sulfuric Acid Solutions D. Hanson and E. Kosciuch pp 2199–2208 DOI: 10.1021/jp021570j

Reactions of Cu+(1S,3D) and Au+(1S,3D) with CH3Br William S. Taylor, Jody C. May, and Aimee S. Lasater pp 2209–2215 DOI: 10.1021/jp026218k

Similarity of Sensitivity Functions of Reaction Kinetic Models István Gy. Zsély, Judit Zádor, and Tamás Turányi pp 2216–2238 DOI: 10.1021/jp026683h

An Investigation of the Reactivity of OH with Fluoroethanes:  CH3CH2F (HFC-161), CH2FCH2F (HFC-152), and CH3CHF2 (HFC-152a) Sergey N. Kozlov, Vladimir L. Orkin, and Michael J. Kurylo pp 2239–2246 DOI: 10.1021/jp022087b

Products of the Gas-Phase Reaction of O3 with Cyclohexene Sara M. Aschmann, Ernesto C. Tuazon, Janet Arey, and Roger Atkinson pp 2247–2255 DOI: 10.1021/jp022122e

Spectroscopic and Kinetic Investigation of Methylene Amidogen by Cavity Ring-Down Spectroscopy Boris Nizamov and Paul J. Dagdigian pp 2256–2263 DOI: 10.1021/jp022197i

Enhanced Uptake of PAHs by Organic-Coated Aqueous Surfaces Baagi T. Mmereki, Sri R. Chaudhuri, and D. J. Donaldson pp 2264–2269 DOI: 10.1021/jp027361g

A Dipole Interaction Model for the Molecular Second Hyperpolarizability Lasse Jensen, Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, and Per-Olof Åstrand pp 2270–2276 DOI: 10.1021/jp026208j

Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids Elizabeth A. Turner, Cory C. Pye, and Robert D. Singer pp 2277–2288 DOI: 10.1021/jp021694w Supporting Info

The Structure of Dilute Clusters of Methane and Water by ab Initio Quantum Mechanical Calculations Eli Ruckenstein, Ivan L. Shulgin, and Jeffrey L. Tilson pp 2289–2295 DOI: 10.1021/jp022267l

Differentiation of Cation−π Bonding from Cation−π Intermolecular Interactions:  A Quantum Chemistry Study Using Density-Functional Theory and Morokuma Decomposition Methods Weiliang Zhu, Xiaojian Tan, Jianhua Shen, Xiaomin Luo, Feng Cheng, Puah Chum Mok, Ruyun Ji, Kaixian Chen, and Hualiang Jiang pp 2296–2303 DOI: 10.1021/jp0270598

Alkaline Hydrolysis of Amide Bonds:  Effect of Bond Twist and Nitrogen Pyramidalization Xabier Lopez, Jon Iñaki Mujika, G. Michael Blackburn, and Martin Karplus pp 2304–2315 DOI: 10.1021/jp022014s

Theoretical Study on the Mechanism of the Reaction of CH4 + MgO Chang-Wei Hu, Hua-Qing Yang, Ning-Bew Wong, Yao-Qiang Chen, Mao-Chu Gong, An-Min Tian, Can Li, and Wai-Kee Li pp 2316–2323 DOI: 10.1021/jp021953h

QM/MM Molecular Dynamics Simulation of the Structure of Hydrated Fe(II) and Fe(III) Ions Tawun Remsungnen and Bernd M. Rode pp 2324–2328 DOI: 10.1021/jp027007i

Matrix Isolation Fourier Transform Infrared Spectroscopic and Density Functional Theoretical Studies of the Reactions of Chromium Atoms and Acetylene Zhengguo Huang, Aihua Zeng, Jian Dong, and Mingfei Zhou pp 2329–2333 DOI: 10.1021/jp022092f

Group Additivity Methods in Terms of Response Reactions Ilie Fishtik and Ravindra DattaJoel F. Liebman pp 2334–2342 DOI: 10.1021/jp0272217

Coupled Cluster CCSD(T) Calculations of Equilibrium Geometries, Anharmonic Force Fields, and Thermodynamic Properties of the Formyl (HCO) and Isoformyl (COH) Radical Species Aleksandr V. Marenich and James E. Boggs pp 2343–2350 DOI: 10.1021/jp0223298

Theoretical Study of Metal−Ligand Bonds in Pb(II) Porphyrins Takayoshi Yamaki and Katsuyuki Nobusada pp 2351–2355 DOI: 10.1021/jp027470v

Negative Ion Formation in Sodium Chloride Trimer - An ab Initio Study Iwona Anusiewicz and Piotr Skurski pp 2356–2361 DOI: 10.1021/jp022473t Supporting Info

Trends in the Torsional Potentials of Methoxy and Trifluoromethoxy Groups:  An ab Initio and Density Functional Study on the Structure of para-Substituted Pyridines and Pyridinium Cations Johanna Klocker, Alfred Karpfen, and Peter Wolschann pp 2362–2368 DOI: 10.1021/jp0276146

Dynamics of Salol at Elevated Pressure R. Casalini, M. Paluch, and C. M. Roland pp 2369–2373 DOI: 10.1021/jp0267297

Quantification and Optimization of Dynamic Kinetic Resolution John Andraos pp 2374–2387 DOI: 10.1021/jp0272365 Supporting Info

Issue 14

Photolysis of Oxalyl Chloride (ClCO)2 at 248 nm: Emission of CO(v‘ 3, J‘ 51) Detected with Time-Resolved Fourier Transform Spectroscopy Chia-Yan Wu and Yuan-Pern LeeJ. F. OgilvieNiann S. Wang pp 2389–2393 DOI: 10.1021/jp0222550

Calcium Photorelease from a Symmetrical Donor−Acceptor−Donor Bis-crown-fluoroionophore Evidenced by Ultrafast Absorption Spectroscopy Nathalie Marcotte, Pascal Plaza, Dominique Lavabre, Suzanne Fery-Forgues, and Monique M. Martin pp 2394–2402 DOI: 10.1021/jp027495u

State-to-State Rate Constant Calculations for V−V Energy Transfer in CO−N2 Collisions A. Kurnosov, M. Cacciatore, and G. D. Billing pp 2403–2410 DOI: 10.1021/jp0218239

Picosecond Time-Resolved Resonance Raman Study of the Solvated Electron in Water Misao Mizuno and Tahei Tahara pp 2411–2421 DOI: 10.1021/jp022030p

Influence of Confinement on the Solvation and Rotational Dynamics of Coumarin 153 in Ethanol Robert Baumann, Camilla Ferrante, Erwin Kneuper, Fred-Walter Deeg, and Christoph Bräuchle pp 2422–2430 DOI: 10.1021/jp027172y

Two-Dimensional Analysis of Integrated Three-Pulse Photon Echo Signals of Nile Blue Doped in PMMA Yutaka Nagasawa, Kazushige Seike, Takayuki Muromoto, and Tadashi Okada pp 2431–2441 DOI: 10.1021/jp027012m Supporting Info

Collision-Free Lifetimes of SO(B3Σ-, v‘ = 0, 1, and 2) and Vibrational Level Dependence of Deactivation by He Katsuyoshi Yamasaki, Fumikazu Taketani, Sachie Tomita, Kazuyuki Sugiura, and Ikuo Tokue pp 2442–2447 DOI: 10.1021/jp027129a

Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic Acid Complexes with HF and HCl Magdalena Sałdyka and Zofia Mielke pp 2448–2457 DOI: 10.1021/jp026883t

Infrared Spectra of BCO, B(CO)2, and OCBBCO in Solid Argon Mingfei Zhou, Nobuko Tsumori, Lester Andrews, and Qiang Xu pp 2458–2463 DOI: 10.1021/jp027229g

High-Temperature Reactions of O + COS and S + SO2. Abstraction versus Substitution Channels Nobuyasu Isshiki, Yoshinori Murakami, Kentaro Tsuchiya, Atsumu Tezaki, and Hiroyuki Matsui pp 2464–2469 DOI: 10.1021/jp0200829

Kinetic Study of the Self-Reactions of the BrCH2CH2O2 and BrCH(CH3)CH(CH3)O2 Radicals between 275 and 373 K Eric Villenave, Sandy Moisan, and Robert Lesclaux pp 2470–2477 DOI: 10.1021/jp0258558

Direct Photophysical Evidence for Quenching of the Triplet Excited State of 2,4,6-Triphenyl(thia)pyrylium Salts by 2,3-Diaryloxetanes Miguel A. Miranda, M. Angeles Izquierdo, and Raúl Pérez-Ruiz pp 2478–2482 DOI: 10.1021/jp027408y

Unexpected Sensitization Efficiency of the Near-Infrared Nd3+, Er3+, and Yb3+ Emission by Fluorescein Compared to Eosin and Erythrosin Gerald A. Hebbink, Lennart Grave, Léon A. Woldering, David N. Reinhoudt, and Frank C. J. M. van Veggel pp 2483–2491 DOI: 10.1021/jp0260090 Supporting Info

Complexes of Hydroperoxyl Radical with Glyoxal, Methylglyoxal, Methylvinyl Ketone, Acrolein, and Methacrolein:  Possible New Sinks for HO2 in the Atmosphere? S. Aloisio and Joseph S. Francisco pp 2492–2496 DOI: 10.1021/jp022636d

Direct Kinetic Study of the Reaction of Cl2•- Radical Anions with Ethanol at the Air−Water Interface R. S. Strekowski, R. Remorov, and Ch. George pp 2497–2504 DOI: 10.1021/jp026174f

Density Functional Study of the Interaction of H2, N2, O2, CO, and NO Diatomic Molecules with H-, Li-, and F- Anions. Prediction of a New Type of Anion Cluster Toshiaki Matsubara and Kazuyuki Hirao pp 2505–2515 DOI: 10.1021/jp021266q

EXAFS and Density Functional Study of Gold(I) Thiosulfate Complex in Aqueous Solution Richard A. Bryce, John M. Charnock, Richard A. D. Pattrick, and Alistair R. Lennie pp 2516–2523 DOI: 10.1021/jp021403j Supporting Info

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra Christian Diedrich and Stefan Grimme pp 2524–2539 DOI: 10.1021/jp0275802

Substitution and Elimination Reaction of F- with C2H5Cl:  An ab Initio Molecular Dynamics Study Martina Mugnai, Gianni Cardini, and Vincenzo Schettino pp 2540–2547 DOI: 10.1021/jp027194k

Modern Valence-Bond Description of Chemical Reaction Mechanisms:  The 1,3-Dipolar Addition of Methyl Azide to Ethene Joshua J. Blavins and Peter B. KaradakovDavid L. Cooper pp 2548–2559 DOI: 10.1021/jp027331d

Luminescent Compounds fac- and mer-Aluminum Tris(quinolin-8-olate). A Pure and Hybrid Density Functional Theory and Time-Dependent Density Functional Theory Investigation of Their Electronic and Spectroscopic Properties Mario Amati and Francesco Lelj pp 2560–2569 DOI: 10.1021/jp026981e Supporting Info

The End of a 30-Year-Old Controversy? A Computational Study of the B−N Stretching Frequency of BH3−NH3 in the Solid State Jan Dillen and Paul Verhoeven pp 2570–2577 DOI: 10.1021/jp027240g Supporting Info

Coupled Cluster/Molecular Mechanics Method:  Implementation and Application to Liquid Water Jacob Kongsted, Anders Osted, and Kurt V. MikkelsenOve Christiansen pp 2578–2588 DOI: 10.1021/jp022171r

Al3O4 and Al3O4- Clusters:  Structure, Bonding, and Electron Binding Energies Ana Martínez and Francisco J. TenorioJ. V. Ortiz pp 2589–2595 DOI: 10.1021/jp0224970

Slow Infrared Laser Dissociation of Biomolecules in the Rapid Energy Exchange Limit Kolja Paech, Rebecca A. Jockusch, and Evan R. Williams p 2596 DOI: 10.1021/jp030056q

Issue 15

Predissociation of Excited Acetylene in the Ã1Au State around the Adiabatic Dissociation Threshold as Studied by LIF and H-Atom Action Spectroscopy Nami Yamakita, Sayoko Iwamoto, and Soji Tsuchiya pp 2597–2605 DOI: 10.1021/jp0217785

Controlling the Relative Orientation of Reactants with Intermolecular Forces:  Intermolecular State-Dependent Structure in Prereactive H2−OH Complexes David T. Anderson and Marsha I. Lester pp 2606–2615 DOI: 10.1021/jp021809w

Internal Conversion in the Chromophore of the Green Fluorescent Protein:  Temperature Dependence and Isoviscosity Analysis Konstantin L. Litvinenko, Naomi M. Webber, and Stephen R. Meech pp 2616–2623 DOI: 10.1021/jp027376e

Picosecond Time-Resolved Resonance Raman Study of CH2I−I Produced after Ultraviolet Photolysis of CH2I2 in CH3OH, CH3CN/H2O and CH3OH/H2O Solutions Wai Ming Kwok, Chensheng Ma, Anthony W. Parker, David Phillips, Michael Towrie, Pavel Matousek, and David Lee Phillips pp 2624–2628 DOI: 10.1021/jp021611b Supporting Info

Infrared Matrix Isolation and Theoretical Study of the Reactions of MoCl4O and MoCl2O2 with CH3OH:  Characterization of Cl3Mo(O)OCH3 Emilie M. Schierloh and Bruce S. Ault pp 2629–2634 DOI: 10.1021/jp022427t

Methyl-Group Move in Low-Temperature Rare-Gas Matrixes and Conformational Analysis of 1,4-Dimethoxybenzene Nobuyuki Akai, Satoshi Kudoh, and Munetaka Nakata pp 2635–2641 DOI: 10.1021/jp0215318

Electronic Spectrum of the Gallium Dimer Xiaofeng Tan and Paul J. Dagdigian pp 2642–2649 DOI: 10.1021/jp022089w

Influence of Inorganic Salts and Bases on the J-Band in the Absorption Spectra of Water Solutions of 1,1‘-Diethyl-2,2‘-cyanine Iodide Irina A. Struganova, Mesha Hazell, Jacinta Gaitor, Debra McNally-Carr, and Sanja Zivanovic pp 2650–2656 DOI: 10.1021/jp0223004

Detection of Electronic and Vibrational Coherence Effects in Electron-Transfer Systems by Femtosecond Time-Resolved Fluorescence Spectroscopy:  Theoretical Aspects A. V. Pisliakov, M. F. Gelin, and W. Domcke pp 2657–2666 DOI: 10.1021/jp027491p

Spectroscopy of Hydrothermal Reactions 23:  The Effect of OH Substitution on the Rates and Mechanisms of Decarboxylation of Benzoic Acid Jun Li and Thomas B. Brill pp 2667–2673 DOI: 10.1021/jp0220231 Supporting Info

Atmospheric Chemistry of C2F5C(O)CF(CF3)2:  Photolysis and Reaction with Cl Atoms, OH Radicals, and Ozone N. Taniguchi, T. J. Wallington, M. D. Hurley, A. G. Guschin, L. T. Molina, and M. J. Molina pp 2674–2679 DOI: 10.1021/jp0220332

From the Multiple-Well Master Equation to Phenomenological Rate Coefficients:  Reactions on a C3H4 Potential Energy Surface James A. Miller and Stephen J. Klippenstein pp 2680–2692 DOI: 10.1021/jp0221082

DFT Calculation on the Thermodynamic Properties of Polychlorinated Dibenzo-p-dioxins:  Intramolecular Cl−Cl Repulsion Effects and Their Thermochemical Implications Jung Eun Lee and Wonyong ChoiByung Jin Mhin pp 2693–2699 DOI: 10.1021/jp027133m Supporting Info

Theoretical Study of HNXH (X = N, P, As, Sb, and Bi) Isomers in the Singlet and Triplet States Chin-Hung Lai, Ming-Der Su, and San-Yan Chu pp 2700–2710 DOI: 10.1021/jp021842i Supporting Info

Theoretical Investigation of the Reactivity of Copper Atoms with Carbon Disulfide Yana Dobrogorskaya, Joëlle Mascetti, Imre Pápai, Alexander Nemukhin, and Yacine Hannachi pp 2711–2715 DOI: 10.1021/jp027744e

Systematic Investigation of Electronic and Molecular Structures for the First Transition Metal Series Metallocenes M(C5H5)2 (M = V, Cr, Mn, Fe, Co, and Ni) Zhen-Feng Xu, Yaoming Xie, Wen-Lin Feng, and Henry F. Schaefer, III pp 2716–2729 DOI: 10.1021/jp0219855 Supporting Info

Role of C−H···S and C−H···N Hydrogen Bonds in Organic Crystal Structures - The Crystal and Molecular Structure of 3-Methyl-2,4-diphenyl-(1,3)-thiazolidine-5-spiro-2‘-adamantane and 3-Methyl-2,4,5,5-tetraphenyl-(1,3)-thiazolidine Małgorzata Domagała, Sławomir J. Grabowski, Katarzyna Urbaniak, and Grzegorz Mlostoń pp 2730–2736 DOI: 10.1021/jp021520e Supporting Info

The Weak-Link Approach:  Quantum Chemical Studies of the Key Binuclear Synthetic Intermediates Bradley J. Holliday, Frederick P. Arnold, Jr., and Chad A. Mirkin pp 2737–2742 DOI: 10.1021/jp022071l Supporting Info

Electronic Structure of Aromatic Pseudohalides Igor NovakBranka Kova pp 2743–2748 DOI: 10.1021/jp020653x

Pseudo-Jahn−Teller Distortion from Planarity in Heterocyclic Seven- and Eight-Membered Ring Systems with Eight π Electrons Azumao Toyota, Shiro Koseki, Hiroaki Umeda, Mika Suzuki, and Kazuyoshi Fujimoto pp 2749–2756 DOI: 10.1021/jp0221284

Structural Determination of Menthol and Isomenthol, a Minty Compound and Its Nonminty Isomer, by Means of Gas Electron Diffraction Augmented by Theoretical Calculations Toru Egawa, Minoru Sakamoto, Hiroshi Takeuchi, and Shigehiro Konaka pp 2757–2762 DOI: 10.1021/jp022163a Supporting Info

Effect of Micelles on Oxygen-Quenching Processes of Triplet-State Para-Substituted Tetraphenylporphyrin Photosensitizers Sarah A. Gerhardt, James W. Lewis, David S. Kliger, Jin Z. Zhang, and Ursula Simonis pp 2763–2767 DOI: 10.1021/jp0270912

Properties of the HCl/Ice, HBr/Ice, and H2O/Ice Interface at Stratospheric Temperatures (200 K) and Its Importance for Atmospheric Heterogeneous Reactions Benoît   Flückiger, Laurent Chaix, and Michel J. Rossi p 2768 DOI: 10.1021/jp0300400

Issue 16

Site Specific Solvation Statics and Dynamics of Coumarin Dyes in Hexane−Methanol Mixture Tatiana Molotsky and Dan Huppert pp 2769–2780 DOI: 10.1021/jp022317m

Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction Li Yao, Ke-Li Han, He-Shan Song, and Dong-Hui Zhang pp 2781–2786 DOI: 10.1021/jp027056v

Local Ionization in 2-Phenylethyl-N,N-dimethylamine:  Charge Transfer and Dissociation Directly after Ionization R. WeinkaufL. LehrA. Metsala pp 2787–2799 DOI: 10.1021/jp021092c

Optical Rotatory and Circular Dichroic Scattering Werner Kaminsky, Morten Andreas Geday, Javier Herreros-Cedrés, and Bart Kahr pp 2800–2807 DOI: 10.1021/jp026364q

Partially Bound Systems as Sensitive Probes of Microsolvation:  A Microwave and ab Initio Study of HCN···HCN−BF3 D. L. Fiacco and K. R. Leopold pp 2808–2814 DOI: 10.1021/jp022245z Supporting Info

Photoinduced Electron Transfer from Nitoxide Free Radicals to the Triplet State of C60 Yasuyuki Araki, Hongxia Luo, Shafiqul D.-M. Islam, Osamu Ito, Michio M. Matsushita, and Tomokazu Iyoda pp 2815–2820 DOI: 10.1021/jp0273373 Supporting Info

Electronic and Structural Evolution of Monoiron Sulfur Clusters, FeSn- and FeSn (n = 1−6), from Anion Photoelectron Spectroscopy Hua-Jin Zhai, Boggavarapu Kiran, and Lai-Sheng Wang pp 2821–2828 DOI: 10.1021/jp027867z

Collision-Induced Dissociation and Theoretical Studies of Ag+(methanol)n, n = 1− 4 Hideya Koizumi, Melissa Larsen, and P. B. ArmentroutDavid Feller pp 2829–2838 DOI: 10.1021/jp0222548

Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides B. Gilbert, B. H. Frazer, A. Belz, P. G. Conrad, K. H. Nealson, D. Haskel, J. C. Lang, G. Srajer, and G. De Stasio pp 2839–2847 DOI: 10.1021/jp021493s

Enthalpies of Formation of Dibenzo-p-dioxin and Polychlorinated Dibenzo-p-dioxins Calculated by Density Functional Theory Olga V. Dorofeeva and Vladimir S. Yungman pp 2848–2854 DOI: 10.1021/jp026973y Supporting Info

Oxidative Degradation of Small Cationic Vanadium Clusters by Molecular Oxygen:  On the Way from Vn+ (n = 2−5) to VOm+ (m = 1, 2) Marianne Engeser, Thomas Weiske, Detlef Schröder, and Helmut Schwarz pp 2855–2859 DOI: 10.1021/jp0222088

σ and π Relaxation of Strain in Three-Membered Ring Molecules (CH2)2X, (NH)2X, and (SiH2)2X (X = SiH2, PH, S) Yuji Naruse, Jing Ma, and Satoshi Inagaki pp 2860–2864 DOI: 10.1021/jp0210677 Supporting Info

Reaction Mechanism of N2/H2 Conversion to NH3:  A Theoretical Study Der-Yan Hwang and Alexander M. Mebel pp 2865–2874 DOI: 10.1021/jp0270349 Supporting Info

Theoretical Study of Reactivities in Electrophilic Aromatic Substitution Reactions:  Reactive Hybrid Orbital Analysis Hajime Hirao and Tomohiko Ohwada pp 2875–2881 DOI: 10.1021/jp027330l

Aromaticity of Square Planar N42- in the M2N4 (M = Li, Na, K, Rb, or Cs) Species Qian Shu Li and Li Ping Cheng pp 2882–2889 DOI: 10.1021/jp027350n

Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S)n Clusters Boris Ni and James R. KramerNick H. Werstiuk pp 2890–2897 DOI: 10.1021/jp027587j

Combined Quantum Chemistry and Photoelectron Spectroscopy Study of the Electronic Structure and Reduction Potentials of Rubredoxin Redox Site Analogues Shuqiang Niu, Xue-Bin Wang, Jeffrey A. Nichols, Lai-Sheng Wang, and Toshiko Ichiye pp 2898–2907 DOI: 10.1021/jp034316f Supporting Info

A Computational Study of Conformations and Conformers of 1,3-Dithiane (1,3-Dithiacyclohexane) Fillmore Freeman and Kelly Thuy Le pp 2908–2918 DOI: 10.1021/jp0138633 Supporting Info

Thermal Fragmentation of 3-Vinyloxetane:  A Quantum Chemical Study S. Calvo-Losada, F. Enríquez, J. Martín-Ortiz, and J. J. Quirante pp 2919–2928 DOI: 10.1021/jp022373n

Ab Intio and Kinetic Study on CH3 Radical Reaction with H2CO Cheng-bin Che, Hui Zhang, Xiang Zhang, Yue Liu, and Bo Liu pp 2929–2933 DOI: 10.1021/jp0274233 Supporting Info

Density-Functional Calculations on Platinum Nanoclusters:  Pt13, Pt38, and Pt55 Edoardo Aprà and Alessandro Fortunelli pp 2934–2942 DOI: 10.1021/jp0275793

Gas-Phase Reactivity of Lead(II) Ions with d-Glucose. Combined Electrospray Ionization Mass Spectrometry and Theoretical Study Jean-Yves Salpin and Jeanine Tortajada pp 2943–2953 DOI: 10.1021/jp022553x Supporting Info

Gas-Phase Reaction Pathways from SiH4 to Si2H6, Si2H4 and Si2H2:  A Theoretical Study Shao-Wen Hu, Yi Wang, Xiang-Yun Wang, Ti-Wei Chu, and Xin-Qi Liu pp 2954–2963 DOI: 10.1021/jp027727p

Resonance Raman and DFT Studies of Tetra-tert-butyl Porphine:  Assignment of Strongly Enhanced Distortion Modes in a Ruffled Porphyrin Roma E. Oakes, Stephen J. Spence, and Steven E. J. Bell pp 2964–2973 DOI: 10.1021/jp027750a

Stable Compounds of the Lightest Noble Gases:  A Computational Investigation of RNBeNg (Ng = He, Ne, Ar) Paola AntoniottiNicoletta Bronzolino and Felice Grandinetti pp 2974–2980 DOI: 10.1021/jp027760b

Theoretical Study of Mechanisms, Thermodynamics, and Kinetics of the Decomposition of Gas-Phase α-HMX (Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) Shaowen Zhang, Hung N. Nguyen, and Thanh N. Truong pp 2981–2989 DOI: 10.1021/jp030032j

Potential Energy Surface and Product Branching Ratios for the Reaction of C(3Pj) with the Allyl Radical:  An ab Initio/RRKM Study T. L. Nguyen, A. M. Mebel, and R. I. Kaiser pp 2990–2999 DOI: 10.1021/jp034074j

Continuum Solvent Modeling of Nonpolar Solvation:  Improvement by Separating Surface Area Dependent Cavity and Dispersion Contributions Martin Zacharias pp 3000–3004 DOI: 10.1021/jp027598c

Issue 17

Prediction of Rate Constants for Reactions of the Hydroxyl Radical in Water at High Temperatures and Pressures Khashayar Ghandi and Paul W. Percival pp 3005–3008 DOI: 10.1021/jp027858q Supporting Info

Solvent Induced Symmetry Breaking and Relaxation Following Charge Transfer to Solvent Excitation of Na- in Tetrahydrofuran Zhaohui Wang, Ofir Shoshana, Bixue Hou, and Sanford Ruhman pp 3009–3016 DOI: 10.1021/jp014331p

Nonlinear Photophysics and Ablation of Liquid Naphthalene Derivatives:  Fluence-Dependence of Luminescence Spectra upon 248 nm Laser Excitation Yasuyuki Tsuboi, Kentaro Irie, Hiroshi Miyasaka, and Akira Itaya pp 3017–3023 DOI: 10.1021/jp021615g

Gas-Phase Dynamic NMR Study of the Internal Rotation in N-Trifluoroacetylpyrrolidine Cristina Suarez, Elisabeth J. Nicholas, and Molly R. Bowman pp 3024–3029 DOI: 10.1021/jp027696y

Ultrafast Relaxation Dynamics from the S2 State of Malachite Green Studied with Femtosecond Upconversion Spectroscopy Achikanath C. Bhasikuttan, Avinash V. Sapre, and Tadashi Okada pp 3030–3035 DOI: 10.1021/jp034486s

Permanent Electric Dipole of Gas-Phase p-Amino Benzoic Acid Isabelle Compagnon, Rodolphe Antoine, Driss Rayane, Michel Broyer, and Philippe Dugourd pp 3036–3039 DOI: 10.1021/jp022247j

Kinetics of the C3H7O2 + NO Reaction:  Temperature Dependence of the Overall Rate Constant and the i-C3H7ONO2 Branching Channel Jessica M. Chow, Angela M. Miller, and Matthew J. Elrod pp 3040–3047 DOI: 10.1021/jp026134b

Kinetic Study of the Reactions of Gas Phase Pd(a1S0), Ag(5s 2S1/2), Au(6s 2S1/2), Cd(5s2 1S0), and Hg(6s2 1S0) Atoms with Nitrous Oxide Mark L. Campbell pp 3048–3053 DOI: 10.1021/jp021957m

Absolute Rates of the Solution-Phase Addition of Atomic Hydrogen to a Vinyl Ether and a Vinyl Ester:  Effect of Oxygen Substitution on Hydrogen Atom Reactivity with Olefins D. D. Tanner, P. Kandanarachchi, N. C. Das, and J. A. Franz pp 3054–3063 DOI: 10.1021/jp021963i

Electron-Diffraction and Theoretical Investigation of the Molecular Structure of Octafluorobicyclo[2.2.0]hex-1(4)-ene in the Gas Phase:  Another Example of a Molecule with an Unusually Long C(sp3)−C(sp3) Single Bond Alan D. Richardson, Kenneth Hedberg, Christopher P. Junk, and David M. Lemal pp 3064–3068 DOI: 10.1021/jp022518q Supporting Info

Theoretical Investigation on the Mechanism and Thermal Rate Constants for the Reaction of Atomic O (3P) with CHF2Cl Qingzhu Zhang, Yueshu Gu, and Shaokun Wang pp 3069–3075 DOI: 10.1021/jp021256p

Calculation of Gas−Liquid Critical Curves for Carbon Dioxide−1-Alkanol Binary Systems Yi-ling Tian, Li Chen, Ming-wei Li, and Hua-feng Fu pp 3076–3080 DOI: 10.1021/jp026998x

The Spin-Pair Compositions as Local Indicators of the Nature of the Bonding Bernard Silvi pp 3081–3085 DOI: 10.1021/jp027284p

Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid:  Ab Initio Quantum Chemical and Molecular Dynamics Simulations Jana Chocholoušová, Jaroslav Vacek, and Pavel Hobza pp 3086–3092 DOI: 10.1021/jp027637k

Singlet and Triplet Valence Excited States of Pyrimidine Gad Fischer, Zheng-Li Cai, Jeffrey R. Reimers, and Paul Wormell pp 3093–3106 DOI: 10.1021/jp0221385 Supporting Info

Theoretical Study on the Molecular Mechanism for the Reaction of VO2+ with C2H4 L. Gracia, J. R. Sambrano, V. S. Safont, M. Calatayud, A. Beltrán, and J. Andrés pp 3107–3120 DOI: 10.1021/jp0222696

Two-Bond 19F−15N Spin−Spin Coupling Constants (2hJF-N) across F−H···N Hydrogen Bonds Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Manuel Yáñez, Otilia Mó, José Elguero, and Ibon Alkorta pp 3121–3125 DOI: 10.1021/jp022555h

Two-Bond 15N−19F Spin−Spin Coupling Constants (2hJN-F) across N−H+...F Hydrogen Bonds Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Manuel Yáñez, Otilia Mó, José Elguero, and Ibon Alkorta pp 3126–3131 DOI: 10.1021/jp022621f

Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics Simulation Ria Armunanto, Christian F. Schwenk, and Bernd M. Rode pp 3132–3138 DOI: 10.1021/jp027769d

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations P. Vansteenkiste, V. Van Speybroeck, G. B. Marin, and M. Waroquier pp 3139–3145 DOI: 10.1021/jp027132u

Issue 18

Special Issue Honoring George S. Hammond and Michael Kasha Jack SaltielRobert S. H. Liu pp 3147–3148 DOI: 10.1021/jp030182u

Biography of George S. Hammond Carl C. Wamser pp 3149–3150 DOI: 10.1021/jp030184e

Researchers Associated with George S. Hammond p 3151 DOI: 10.1021/jp030274j

Publications of George S. Hammond pp 3152–3160 DOI: 10.1021/jp030183m

Research Career of Michael Kasha Robin HochstrasserJack Saltiel pp 3161–3162 DOI: 10.1021/jp030179a

Researchers Associated with Michael Kasha p 3163 DOI: 10.1021/jp030180+

Publications of Michael Kasha pp 3164–3168 DOI: 10.1021/jp0301812

Layered Nanocomposites of Aggregated Dyes and Inorganic Scaffolding Ileana Place, Thomas L. Penner, Duncan W. McBranch, and David G. Whitten pp 3169–3177 DOI: 10.1021/jp026048b

Photoisomerization of all-trans-1,6-Diphenyl-1,3,5-hexatriene. Temperature and Deuterium Isotope Effects Jack Saltiel, Govindarajan Krishnamoorthy, Zhennian Huang, Dong-Hoon Ko, and Shujun Wang pp 3178–3186 DOI: 10.1021/jp021540g

Alkali Ion-Controlled Excited-State Ordering of Acetophenones Included in Zeolites:  Emission, Solid-State NMR, and Computational Studies J. Shailaja, P. H. Lakshminarasimhan, Ajit R. Pradhan, R. B. Sunoj, Steffen Jockusch, S. Karthikeyan, Sundararajan Uppili, J. Chandrasekhar, Nicholas J. Turro, and V. Ramamurthy pp 3187–3198 DOI: 10.1021/jp0265586

Intramolecular Directional Energy Transfer Processes in Dendrimers Containing Perylene and Terrylene Chromophores Gerd Schweitzer, Roel Gronheid, Sven Jordens, Marc Lor, Gino De Belder, Tanja Weil, Erik Reuther, Klaus Müllen, and Frans C. De Schryver pp 3199–3207 DOI: 10.1021/jp026459s

Application of Time-Resolved Step-Scan Fourier Transform Infrared Spectroscopy to Photochemical Mechanistic Investigations of Alkyl Phenylglyoxylates, A. V. Fedorov, E. O. Danilov, A. G. Merzlikine, M. A. J. Rodgers, and D. C. Neckers pp 3208–3214 DOI: 10.1021/jp021573w

Synthesis and Photophysics of a Copper-Porphyrin−Styrene−C60 Hybrid Dirk M. GuldiBerthold Nuber, Paul J. Bracher, Christopher A. Alabi, Shaun MacMahon, Jonathan W. Kukol, Stephen R. Wilson, and David I. Schuster pp 3215–3221 DOI: 10.1021/jp0264836 Supporting Info

Two-Bond 13C−15N Spin−Spin Coupling Constants (2hJC-N) Across C−H−N Hydrogen Bonds Janet E. Del Bene, S. Ajith Perera, Rodney J. Bartlett, Manuel Yañez, Otilia Mó, José Elguero, and Ibon Alkorta pp 3222–3227 DOI: 10.1021/jp021619l

Energy Equilibration among the Chlorophylls in the Electron-Transfer System of Photosystem I Reaction Center from Spinach Shigeichi Kumazaki, Isamu Ikegami, Hiroko Furusawa, and Keitaro Yoshihara pp 3228–3235 DOI: 10.1021/jp026532e

CH-Stretching Overtone Spectra of 3-Hexyne and Butane Bryan R. Henry and David M. TurnbullDaniel P. Schofield and Henrik G. Kjaergaard pp 3236–3243 DOI: 10.1021/jp021650n

Ground and Excited-State Acetic Acid Catalyzed Double Proton Transfer in 2-Aminopyridine Fa-Tsai Hung, Wei-Ping Hu, Tsung-Hui Li, Chung-Chih Cheng, and Pi-Tai Chou pp 3244–3253 DOI: 10.1021/jp021620k

Structures and Excited States of Extended and Folded Mono-, Di-, and Tri-N-Arylbenzamides Frederick D. Lewis, Timothy M. Long, Charlotte L. Stern, and Weizhong Liu pp 3254–3262 DOI: 10.1021/jp0264937 Supporting Info

The Dynamics of Ultrafast Excited State Proton Transfer in Anionic Micelles Letícia Giestas, Chang Yihwa, João C. Lima, Carolina Vautier-Giongo, António Lopes, Antonio L. Maçanita, and Frank H. Quina pp 3263–3269 DOI: 10.1021/jp0265900

Effect of Noble Gas van der Waals Induced Dipoles on the Work Function of Metals Bruno Linder and Robert A. Kromhout pp 3270–3276 DOI: 10.1021/jp0217334

Photoannulation of 4,4-Dimethylcyclohex-2-en-1-one To 1,1-Diphenylethylene Richard A. Caldwell, Ralf Constien, and Bryan G. Kriel pp 3277–3286 DOI: 10.1021/jp026635x Supporting Info

Photochemistry of Crystalline Chlorodiazirines:  The Influence of Conformational Disorder and Intermolecular Cl···N=N Interactions on the Solid-State Reactivity of Singlet Chlorocarbenes Carlos N. Sanrame, Christopher P. Suhrada, Hung Dang, and Miguel A. Garcia-Garibay pp 3287–3294 DOI: 10.1021/jp026641t Supporting Info

Orbital Control of the Color and Excited State Properties of Formylated and Fluorinated Derivatives of Azulene Sergey V. Shevyakov, Hongru Li, Rajeev Muthyala, Alfred E. Asato, John C. Croney, David M. Jameson, and Robert S. H. Liu pp 3295–3299 DOI: 10.1021/jp021605f

Steady-State Fluorescence of Dye-Sensitized TiO2 Xerogels and Aerogels as a Probe for Local Chromophore Aggregation Annette R. Howells and Marye Anne Fox pp 3300–3304 DOI: 10.1021/jp021789y

Photohydration of Benzophenone in Aqueous Acid Markus Ramseier, Paul Senn, and Jakob Wirz pp 3305–3315 DOI: 10.1021/jp026663f Supporting Info

Interplay between Intra- and Intermolecular Excited-State Single- and Double-Proton-Transfer Processes in the Biaxially Symmetric Molecule 3,7-Dihydroxy-4H,6H-pyrano[3,2-g]-chromene-4,6-dione Elena Falkovskaia, Vasyl G. Pivovarenko, and Juan Carlos del Valle pp 3316–3325 DOI: 10.1021/jp021791p Supporting Info

A Novel Approach for Measuring Absolute Rate Constants by Pulsed Electron Spin Resonance:  Addition of Phosphinoyl and 2-Hydroxy-2-propyl Radicals to Several Alkenes, Matthias Weber and Nicholas J. Turro pp 3326–3334 DOI: 10.1021/jp021790x

Electrogenerated Chemiluminescence. 70. The Application of ECL to Determine Electrode Potentials of Tri-n-propylamine, Its Radical Cation, and Intermediate Free Radical in MeCN/Benzene Solutions Rebecca Y. Lai and Allen J. Bard pp 3335–3340 DOI: 10.1021/jp026743j Supporting Info

Energetics of Primary Charge Separation in Bacterial Photosynthetic Reaction Center Mutants:  Triplet Decay in Large Magnetic Fields Alex de Winter and Steven G. Boxer pp 3341–3350 DOI: 10.1021/jp021867h

Stark Spectroscopy of Size-Selected Helical H-Aggregates of a Cyanine Dye Templated by Duplex DNA. Effect of Exciton Coupling on Electronic Polarizabilities Arindam Chowdhury, Liping Yu, Izzat Raheem, Linda Peteanu, L. Angela Liu, and David J. Yaron pp 3351–3362 DOI: 10.1021/jp021866p

Reactant Destabilization in the Bergman Cyclization and Rational Design of Light- and pH-Activated Enediynes Igor V. Alabugin and Mariappan Manoharan pp 3363–3371 DOI: 10.1021/jp026754c Supporting Info

Surface-Enhanced Raman Scattering Studies on Aggregated Gold Nanorods Babak Nikoobakht and Mostafa A. El-Sayed pp 3372–3378 DOI: 10.1021/jp026770+

Effects of Bridging Ligands on the Current−Potential Behavior and Interfacial Kinetics of Ruthenium-Sensitized Nanocrystalline TiO2 Photoelectrodes Kristine Kilså, Elizabeth I. Mayo, Darius Kuciauskas, Randy Villahermosa, Nathan S. Lewis, Jay R. Winkler, and Harry B. Gray pp 3379–3383 DOI: 10.1021/jp021921u

Vibrational Coupling between Amide-I and Amide-A Modes Revealed by Femtosecond Two Color Infrared Spectroscopy Igor V. Rubtsov, Jianping Wang, and Robin M. Hochstrasser pp 3384–3396 DOI: 10.1021/jp021922m

Singlet Oxygen (1Δg) Production by Ruthenium(II) Complexes in Microheterogeneous Systems María Isela Gutiérrez, Claudia G. Martínez, David García-Fresnadillo, Ana M. Castro, Guillermo Orellana, André M. Braun, and Esther Oliveros pp 3397–3403 DOI: 10.1021/jp021923e

Computer Modeling and Simulations on Flexible Bifunctional Systems:  Intramolecular Energy Transfer Implications Luboš Vrbka, Petr Klán, Zdeněk Kríz, Jaroslav Koca, and Peter J. Wagner pp 3404–3413 DOI: 10.1021/jp026890h

Computational Investigation of Vicinal Disulfoxides and Other Sulfinyl Radical Dimers Daniel D. Gregory and William S. Jenks pp 3414–3423 DOI: 10.1021/jp026888q Supporting Info

Ultrafast Dynamics of Gold-Based Nanocomposite Materials Joseph S. Melinger, Valeria D. Kleiman, and Dale McMorrowFranziska Gröhn, Barry J. Bauer, and Eric Amis pp 3424–3431 DOI: 10.1021/jp026885d

Electron-Transfer Photochemistry of cis- and trans-1,2-Diphenylcyclopropane with Singlet Acceptors:  Recombination of Radical Ion Pairs of Singlet and Triplet Multiplicity Heinz D. Roth pp 3432–3437 DOI: 10.1021/jp026902z

Remote Activation of the Quadricyclane Group in a Quadricyclane−Steroid−{Dibenzoylmethanatoboron Difluoride} System by Intramolecular Electron Transfer Li-Ping Zhang, Bin Chen, Li-Zhu Wu, and Chen-Ho TungHong Cao and Yoshifumi Tanimoto pp 3438–3442 DOI: 10.1021/jp026918p Supporting Info

Metal-Enhanced Fluorescence (MEF) Due to Silver Colloids on a Planar Surface:  Potential Applications of Indocyanine Green to in Vivo Imaging Chris D. Geddes, Haishi Cao, Ignacy Gryczynski, Zygmunt Gryczynski, Jiyu Fang, and Joseph R. Lakowicz pp 3443–3449 DOI: 10.1021/jp022040q

Rapid Molecular Motion of Pyrene and Benzene Moieties Covalently Attached to Silica Surfaces Michael E. Sigman, Shelly Read, John T. Barbas, Ilia Ivanov, Edward W. Hagaman, A. C. Buchanan, III, Reza Dabestani, Michelle K. Kidder, and Phillip F. Britt pp 3450–3456 DOI: 10.1021/jp022045n

Isotopic Effects in the Laser Control of Dissociative Ionization at High Intensities:  Role of Permanent Dipole Moments† J. Levesque, S. Chelkowski, and A. D. Bandrauk pp 3457–3470 DOI: 10.1021/jp022044v

Single-Crystal Magic-Angle Spinning 17O NMR and Theoretical Studies of the Antiferroelectric Phase Transition in Squaric Acid N. S. Dalal, K. L. Pierce, J. Palomar, and R. Fu pp 3471–3475 DOI: 10.1021/jp0220478

Photophysics and Photoinduced Electron-Transfer Reactivity of Ruthenium(II) Complexes with Oligo(thiophene-bipyridine) Ligands,1 Yao Liu, Antoinette De Nicola, Olivier Reiff, Raymond Ziessel, and Kirk S. Schanze pp 3476–3485 DOI: 10.1021/jp026971d Supporting Info

Substituent and Solvent Effects on the Hyperporphyrin Spectra of Diprotonated Tetraphenylporphyrins James R. Weinkauf, Sharon W. Cooper, Aaron Schweiger, and Carl C. Wamser pp 3486–3496 DOI: 10.1021/jp022046f Supporting Info

Photodissociation of SO2 Clusters S. M. Hurley, T. E. Dermota, D. P. Hydutsky, and A. W. Castleman, Jr. pp 3497–3502 DOI: 10.1021/jp022097c

Synthesis, Photochemistry, and Electrochemistry of a Series of Phthalocyanines with Graded Steric Hindrance Gongzhen Cheng, Xinzhan Peng, Guolun Hao, Vance O. Kennedy, Ilya N. Ivanov, Kenneth Knappenberger, Tessa J. Hill, Michael A. J. Rodgers, and Malcolm E. Kenney pp 3503–3514 DOI: 10.1021/jp027006q

Intersystem Crossing in Charge-Transfer Excited States Ian R. GouldJames A. Boiani, Elizabeth B. Gaillard, and Joshua L. GoodmanSamir Farid pp 3515–3524 DOI: 10.1021/jp022096k

Effect of Base Sequence and Hydration on the Electronic and Hole Transport Properties of Duplex DNA:  Theory and Experiment Robert N. Barnett, Charles L. Cleveland, Uzi Landman, Edna Boone, Sriram Kanvah, and Gary B. Schuster pp 3525–3537 DOI: 10.1021/jp022211r

Analysis of the Gearing−Antigearing Torsional Fundamental Energy Gap in Dimethyl Ether Vojislava Pophristic and Lionel Goodman pp 3538–3542 DOI: 10.1021/jp022212j

Comparison of Energy Deposition Modes in Polyethylene Films by Megaelectronvolt Range Neutrons, Electrons, Protons, and α Particles as Monitored by Covalent Attachment of Doped Pyrene Molecules Gerald O. Brown, Noel A. Guardala, Jack L. Price, and Richard G. Weiss pp 3543–3551 DOI: 10.1021/jp022274+ Supporting Info

Non-Stern−Volmer Quenching of S1 pDFB Fluorescence by O2 and the Charge Transfer Complex Uros S. Tasic, Ernest R. Davidson, and Charles S. Parmenter pp 3552–3558 DOI: 10.1021/jp022281y

The Disilane Chromophore:  Photoelectron and Electronic Spectra of Hexaalkyldisilanes and 1,(n+2)-Disila[n.n.n]propellanes Deborah L. Casher, Hayato Tsuji, Atsushi Sano, Martins Katkevics, Akio Toshimitsu, Kohei Tamao, Mari Kubota, Tsunetoshi Kobayashi, C. Henrik Ottosson, Donald E. David, and Josef Michl pp 3559–3566 DOI: 10.1021/jp027380q

Stepwise Sequential and Parallel Photoinduced Charge Separation in a Porphyrin−Triquinone Tetrad Joseph Springer, Gerdenis Kodis, Linda de la Garza, Ana L. Moore, Thomas A. Moore, and Devens Gust pp 3567–3575 DOI: 10.1021/jp022424g

Issue 19

New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux Jin Yong Lee, Byung Jin Mhin, and Kwang S. Kim pp 3577–3579 DOI: 10.1021/jp027426f

Exposing Solvent's Roles in Electron Transfer Reactions:  Tunneling Pathway and Solvation M. B. ZimmtD. H. Waldeck pp 3580–3597 DOI: 10.1021/jp022213b Supporting Info

Connection between Proton Abnormal Conductivity in Water and Dielectric Relaxation Time Boiko Cohen and Dan Huppert pp 3598–3605 DOI: 10.1021/jp026053f

Femtosecond Photolysis of HOCl(aq):  Dissipation of Fragment Kinetic Energy D. Madsen, C. L. Thomsen, J. Aa. Poulsen, S. J. Knak Jensen, J. Thøgersen, and S. R. KeidingE. B. Krissinel pp 3606–3611 DOI: 10.1021/jp026968u

Oligo(Cyclohexylidene)s and Oligo(Cyclohexyl)s as Bridges for Photoinduced Intramolecular Charge Separation and Recombination Wibren D. Oosterbaan, Carola Koper, Thijs W. Braam, Frans J. Hoogesteger, Jacob J. Piet, Bart A. J. Jansen, Cornelis A. van Walree, H. Johan van Ramesdonk, Marijn Goes, Jan W. Verhoeven, Wouter Schuddeboom, John M. Warman, and Leonardus W. Jenneskens pp 3612–3624 DOI: 10.1021/jp0271716 Supporting Info

Kinetics of Isomerization via Photoinduced Electron Transfer. I. Spectral Analysis and Structural Reorganization of Hexamethyl Dewar Benzene Exciplexes Susanne Kiau, Guanghua Liu, Deepak Shukla, Joseph P. Dinnocenzo, Ralph H. Young, and Samir Farid pp 3625–3632 DOI: 10.1021/jp027220e

A Mechanical Force Accompanies Fluorescence Resonance Energy Transfer (FRET) Adam E. Cohen and Shaul Mukamel pp 3633–3638 DOI: 10.1021/jp022303g

Direct Measurement of Singlet−Triplet Splitting within Rodlike Photogenerated Radical Ion Pairs Using Magnetic Field Effects:  Estimation of the Electronic Coupling for Charge Recombination Emily A. Weiss, Mark A. Ratner, and Michael R. Wasielewski pp 3639–3647 DOI: 10.1021/jp0224315 Supporting Info

Effect of Moisture on the Field Dependence of Mobility for Gas-Phase Ions of Organophosphorus Compounds at Atmospheric Pressure with Field Asymmetric Ion Mobility Spectrometry N. Krylova, E. Krylov, and G. A. EicemanJ. A. Stone pp 3648–3654 DOI: 10.1021/jp0221136

Photoisomerization and Tunneling Isomerization of Tetrachlorohydroquinone in a Low-Temperature Argon Matrix Nobuyuki Akai, Satoshi Kudoh, and Munetaka Nakata pp 3655–3659 DOI: 10.1021/jp0225065

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and Their Positive and Negative Ions:  Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations Thomas M. Halasinski, Jennifer L. Weisman, Richard Ruiterkamp, Timothy J. Lee, Farid Salama, and Martin Head-Gordon pp 3660–3669 DOI: 10.1021/jp027394w Supporting Info

Contrasting Behaviors of Metal Fullerides C60Rhx and C60Mx (M = La, Y) in the Metallofullerene Formation by Laser Ablation Qingyu Kong, Jun Zhuang, Jiong Xu, Yifeng Shen, Yufen Li, and Li ZhaoRuifang Cai pp 3670–3677 DOI: 10.1021/jp027557g

NH Stretching Vibrations of Jet-Cooled Aniline and Its Derivatives in the Neutral and Cationic Ground States Masahiro Honda, Asuka Fujii, Eiji Fujimaki, Takayuki Ebata, and Naohiko Mikami pp 3678–3686 DOI: 10.1021/jp022504k

Hydration of Alkylammonium Ions in the Gas Phase John J. Gilligan, Frederick W. Lampe, Viet Q. Nguyen, Nancy E. Vieira, and Alfred L. Yergey pp 3687–3691 DOI: 10.1021/jp022517y

Electron Spin−Echo Envelope Modulation Induced by Slow Intramolecular Motion Leonid V. Kulik, Igor A. Grigor'ev, Evgenii S. Salnikov, Sergei A. Dzuba, and Yuri D. Tsvetkov pp 3692–3695 DOI: 10.1021/jp027764g

Kinetics and Thermochemistry for the Gas-Phase Keto−Enol Tautomerism of Phenol ↔ 2,4-Cyclohexadienone Li Zhu and Joseph W. Bozzelli pp 3696–3703 DOI: 10.1021/jp0212545 Supporting Info

A Laser Flash Photolysis Study of Diphenylphosphoryl Azide. Kinetics of Singlet and Triplet Nitrene Processes Gamal A. Gohar and Matthew S. Platz pp 3704–3707 DOI: 10.1021/jp022611e

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociation Reactions of Interest in Organometallic Vapor-Phase Epitaxy (OMVPE) B. H. Cardelino, C. E. Moore, C. A. Cardelino, S. D. McCall, D. O. Frazier, and K. J. Bachmann pp 3708–3718 DOI: 10.1021/jp026289j

Time-Resolved Fluorescence Study on Liquid Oligo(ethylene oxide)s:  Coumarin 153 in Poly(ethylene glycol)s and Crown Ethers Hideaki Shirota and Hiroshi Segawa pp 3719–3727 DOI: 10.1021/jp022514l

The Reaction of HCCO + O2:  Experimental Evidence of Prompt CO2 by Time-Resolved Fourier Transform Spectroscopy David L. Osborn pp 3728–3732 DOI: 10.1021/jp022571e

Absolute Reaction Rates of Chlorine Atoms with CF3CH2OH, CHF2CH2OH, and CH2FCH2OH V. C. Papadimitriou, A. V. Prosmitis, Y. G. Lazarou, and P. Papagiannakopoulos pp 3733–3740 DOI: 10.1021/jp0266300

Influence of Superfluidity on Recombination Reactions of H + T → HT and T + T → T2 in 3He−4He Quantum Media under Saturated Vapor Pressure at 1.6 K Yasuyuki Aratono, Kazunari Iguchi, Kenji Okuno, and Takayuki Kumada pp 3741–3746 DOI: 10.1021/jp021765r

Kinetic Study of the Recombination Reaction of Gas Phase Pd(a1S0) with O2 from 294 to 523 K Mark L. CampbellJohn M. C. Plane pp 3747–3751 DOI: 10.1021/jp022116i

A Theoretical Study on the Kinetics of Hydrogen Abstraction Reactions of Methyl or Hydroxyl Radicals with Hydrogen Sulfide S. Hosein Mousavipour, Mohammad A. Namdar-Ghanbari, and Lila Sadeghian pp 3752–3758 DOI: 10.1021/jp022291z

Intramolecular Charge-Transfer Dynamics in p-Dimethylaminobenzonitrile·Acetonitrile Clusters. A New Twist Hiroyuki Saigusa, Eijiro Iwase, and Masashi Nishimura pp 3759–3763 DOI: 10.1021/jp022362u

Spectroscopy of Hydrothermal Reactions. 24. Kinetics of Alkyl Azide Decomposition Channels and N3- Behavior in Water above 200 °C at 275 Bar Davide Miksa and Thomas B. Brill pp 3764–3768 DOI: 10.1021/jp022393p

Steady-State Distributions of O2 and OH in the High Atmosphere and Implications in the Ozone Chemistry A. J. C. Varandas pp 3769–3777 DOI: 10.1021/jp022483u

Thermochemical and Kinetic Analysis of the Formyl Methyl Radical + O2 Reaction System Jongwoo Lee and Joseph W. Bozzelli pp 3778–3791 DOI: 10.1021/jp030001o Supporting Info

Information Theoretic Approach to Fluctuations and Electron Flows between Molecular Fragments Roman F. Nalewajski pp 3792–3802 DOI: 10.1021/jp021058y

ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems Adri C. T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, and William A. Goddard, III pp 3803–3811 DOI: 10.1021/jp0276303

Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1−4) Koichi Mogi, Yoshiko Sakai, Takaaki Sonoda, Qiang Xu, and Yoshie Souma pp 3812–3821 DOI: 10.1021/jp0220534

Conical Intersections in Solution:  A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions A. Toniolo, G. Granucci, and Todd J. Martínez pp 3822–3830 DOI: 10.1021/jp022468p Supporting Info

Chemical Reactivity in the {N, NS, v(r)} Space Junia Melin, F. Aparicio, M. Galván, P. Fuentealba, and R. Contreras pp 3831–3835 DOI: 10.1021/jp034195j

Ab Initio Studies of ClOx Radical Reactions:  V. Evidence for a New Path in the Cl + ClOOCl Reaction R. S. Zhu and M. C. Lin pp 3836–3840 DOI: 10.1021/jp0218894

Ab Initio Studies of ClOx Reactions:  VI. Theoretical Prediction of Total Rate Constant and Product Branching Probabilities for the HO2 + ClO Reaction Z. F. Xu, R. S. Zhu, and M. C. Lin pp 3841–3850 DOI: 10.1021/jp0221237

Large Phosphorus Hyperfine Coupling as a Sensitive Tool for Studying Molecular Dynamics:  ESR and Molecular Mechanics Studies of Ring Interconversion in the cis-2,5-Diphosphoryl-2,5-dimethyl-pyrrolidinoxyl Radical Antal Rockenbauer, Anouk Gaudel-Siri, Didier Siri, Yves Berchadsky, François Le Moigne, Gilles Olive, and Paul Tordo pp 3851–3857 DOI: 10.1021/jp0213351

Time-Resolved Resonance Raman Study of Triplet Arylnitrenes and Their Dimerization Reaction Shing Yau Ong, Pik Ying Chan, Peizhi Zhu, King Hung Leung, and David Lee Phillips pp 3858–3865 DOI: 10.1021/jp021468m Supporting Info

7Li Solid-State Nuclear Magnetic Resonance as a Probe of Lithium Species in Microporous Carbon Anodes Sophia E. Hayes, Ronald A. Guidotti, William R. Even, Jr., Paula J. Hughes, and Hellmut Eckert pp 3866–3876 DOI: 10.1021/jp021772f

Model Valence-Bond Studies of Aspects of Electron Conduction along a Linear Chain of Lithium Atoms Richard D. Harcourt and Michelle L. Styles pp 3877–3883 DOI: 10.1021/jp0266897

Theoretical Investigation of the Kinetics for the Reactions of Atomic Hydrogen with GeH(4-n)Cln (n = 0, 1, 2, 3) Qingzhu Zhang, Yueshu Gu, and Shaokun Wang pp 3884–3890 DOI: 10.1021/jp022117a

Molecular Structure of Butanediol Isomers in Gas and Liquid States:  Combination of DFT Calculations and Infrared Spectroscopy Studies A. J. Lopes Jesus, Mário T. S. Rosado, M. Luísa P. Leitão, and José S. Redinha pp 3891–3897 DOI: 10.1021/jp027123l

Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics:  The MCCM/3 Suite and SAC/3 Benjamin J. Lynch and Donald G. Truhlar pp 3898–3906 DOI: 10.1021/jp0221993 Supporting Info

Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Acetonitrile:  I. Accurate Molecular Properties in the Gas Phase and Susceptibilities of the Liquid in Onsager's Reaction-Field Model H. Reis, M. G. Papadopoulos, and A. Avramopoulos pp 3907–3917 DOI: 10.1021/jp0222346

N−H···π Interactions in Indole···Benzene-h6,d6 and Indole···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations Julian Braun, Hans Jürgen Neusser, and Pavel Hobza pp 3918–3924 DOI: 10.1021/jp027217v

Catalytic Model Reactions for the HCN Isomerization. I. Theoretical Characterization of Some Water-Catalyzed Mechanisms Fabrice Gardebien and Alain Sevin pp 3925–3934 DOI: 10.1021/jp022238a

Catalytic Model Reactions for the HCN Isomerization. II. Theoretical Investigation of an Anionic Pathway Fabrice Gardebien and Alain Sevin pp 3935–3941 DOI: 10.1021/jp0222393

Large Off-Diagonal Contribution to the Second-Order Optical Nonlinearities of Λ-Shaped Molecules Mingli Yang and Benoît Champagne pp 3942–3951 DOI: 10.1021/jp0272567

Influence of Stacking Interactions on NMR Chemical Shielding Tensors in Benzene and Formamide Homodimers as Studied by HF, DFT and MP2 Calculations Jiří Czernek pp 3952–3959 DOI: 10.1021/jp022467x Supporting Info

Flexible Molecular Model of Methanol for a Molecular Dynamics Study of Liquid and Supercritical Conditions Tetsuo Honma, Chee Chin Liew, Hiroshi Inomata, and Kunio Arai pp 3960–3965 DOI: 10.1021/jp027578a

Determination of Long-Range 13C−13C Dipolar Couplings Using a 13C Labeled Liquid Crystal Chibing Tan and B. M. Fung pp 3966–3969 DOI: 10.1021/jp027677o

Charge Hopping in Molecular Wires as a Sequence of Electron-Transfer Reactions Yuri A. Berlin, Geoffrey R. Hutchison, Pawel Rempala, Mark A. Ratner, and Josef Michl pp 3970–3980 DOI: 10.1021/jp034225i

Ab Initio Prediction of the Potential Energy Surface and Vibrational−Rotational Energy Levels of X2A‘ BeOH Jacek KoputKirk A. Peterson pp 3981–3986 DOI: 10.1021/jp034292c

An Extension of the Hammond Postulate. Structural Effects on the Classification of Chemical Reactions Felipe A. Bulat and Alejandro Toro-Labbé pp 3987–3994 DOI: 10.1021/jp022025l

Spectroscopically Probing Microscopic Solvent Properties of Room-Temperature Ionic Liquids with the Addition of Carbon Dioxide Jie Lu, Charles L. Liotta, and Charles A. Eckert pp 3995–4000 DOI: 10.1021/jp0224719

Attempts To Observe Spin Catalysis by Paramagnetic Particles in the Photolysis of 7-Silanorbornadiene in Solution Olga S. Volkova, Marc B. Taraban, Victor F. Plyusnin, Tatyana V. Leshina, Michael P. Egorov, and Oleg M. Nefedov pp 4001–4005 DOI: 10.1021/jp0341319

Reduced Mass in the One-Dimensional Treatment of Tunneling Donald G. TruhlarBruce C. Garrett pp 4006–4007 DOI: 10.1021/jp021323f

Role of Cancellation of Errors in Ab Initio Calculations:  Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems Gaétan Weck, Anne Milet, Robert Moszynski, and Elise Kochanski: p 4008 DOI: 10.1021/jp0303772

Issue 20

Structure, Bonding, and Vibrational Frequencies of CH3CN−BF3:  New Insight into Medium Effects and the Discrepancy between the Experimental and Theoretical Geometries David J. GiesenJames A. Phillips pp 4009–4018 DOI: 10.1021/jp022358i

Photoisomerization and Photodissociation of m-Xylene in a Molecular Beam Cheng-Liang HuangJyh-Chiang JiangYuan T. LeeChi-Kung Ni pp 4019–4024 DOI: 10.1021/jp022387t

Dielectric Spectroscopy of Aqueous Solutions of KCl and CsCl Ting Chen and Glenn HefterRichard Buchner pp 4025–4031 DOI: 10.1021/jp026429p Supporting Info

Electronic and Infrared Spectroscopy of Anthranilic Acid in a Supersonic Jet Cathrine A. Southern and Donald H. LevyGina M. Florio, Asier Longarte, and Timothy S. Zwier pp 4032–4040 DOI: 10.1021/jp027041x

Mass-Resolved Nanosecond Laser Spectroscopy of Jet-Cooled Ferrocene in the Region of the 3dz2 → R4px,y One-Photon Rydberg Transition Sergey Yu. Ketkov, Heinrich L. Selzle, Edward W. Schlag, and Georgy A. Domrachev pp 4041–4045 DOI: 10.1021/jp027159d

Prototype Microsolvation of Aromatic Hydrocarbon Cations by Polar Ligands:  IR Spectra of Benzene+−Ln Clusters (L = H2O, CH3OH) Nicola Solcà and Otto Dopfer pp 4046–4055 DOI: 10.1021/jp022286v

Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C60 Fullerene Jayasree Pattanayak, Tapas Kar, and Steve Scheiner pp 4056–4065 DOI: 10.1021/jp026547c

Interaction of O2 with Gold Clusters:  Molecular and Dissociative Adsorption Bokwon Yoon, Hannu Häkkinen, and Uzi Landman pp 4066–4071 DOI: 10.1021/jp027596s

Femtosecond Resonance-Enhanced Multiphoton Ionization of Perylene in Hexane. Electronic Excitation of the Radical Cation and Evidence of Hydrogen Abstraction from the Solvent Jesse S. Greever, Joseph B. M. Turner, and John F. Kauffman pp 4072–4080 DOI: 10.1021/jp014670i

Matrix Infrared Spectra and Density Functional Theory Calculations of Manganese and Rhenium Hydrides Xuefeng Wang and Lester Andrews pp 4081–4091 DOI: 10.1021/jp034392i

Mechanism of Metal-to-Ligand Charge Transfer Sensitization of Olefin Trans-to-Cis Isomerization in the fac-[ReI(phen)(CO)3(1,2-bpe)]+ Cation Dana M. Dattelbaum, Melina Kayoko Itokazu, Neyde Y. Murakami Iha, and Thomas J. Meyer pp 4092–4095 DOI: 10.1021/jp021660o Supporting Info

The Reaction of Dimethylsilylene with Carbon Tetrachloride in Solution Studied by Means of Spin Chemistry and Laser Pulse Photolysis Methods Marc B. Taraban, Olga S. Volkova, Victor F. Plyusnin, Alexander I. Kruppa, Tatyana V. Leshina, Michael P. Egorov, and Oleg M. Nefedov pp 4096–4102 DOI: 10.1021/jp0218443

Common Precursor Mechanism for the Heterogeneous Reaction of D2O, HCl, HBr, and HOBr with Water Ice in the Range 170−230 K:  Mass Accommodation Coefficients on Ice Benoît Fluckiger and Michel J. Rossi pp 4103–4115 DOI: 10.1021/jp021956u

Addition Reactions of Silylenoids H2SiLiX (X = F, Cl) to Acetylene Shengyu Feng, Yufang Zhou, and Dacheng Feng pp 4116–4121 DOI: 10.1021/jp026451i

Density Functional Investigation of Hydrated V(II) and V(III) Ions: Influence of the Second Coordination Sphere; Water Exchange Mechanism Meriem Benmelouka, Sabri Messaoudi, Eric Furet, Régis Gautier, Eric Le Fur, and Jean-Yves Pivan pp 4122–4129 DOI: 10.1021/jp026697n

Effects of Substituents on Arsenic−Tin Triple Bonds:  A Theoretical Study Ya-Hui Hu and Ming-Der Su pp 4130–4135 DOI: 10.1021/jp022236q

Interaction of Y, Y2, Mo, and Mo2 with NH3. A Density Functional Study Ana MartínezBenoit SimardDennis R. Salahub pp 4136–4140 DOI: 10.1021/jp0222402

A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations Markus Reiher and Barbara Kirchner pp 4141–4146 DOI: 10.1021/jp027247y

57Fe Mössbauer Quadrupole Splittings and Isomer Shifts in Spin-Crossover Complexes: A Density Functional Theory Investigation Yong Zhang and Eric Oldfield pp 4147–4150 DOI: 10.1021/jp030222u

A Quantum Mechanical Study on the Electrostratic Interactions of Poly(l-lysine)·Alkyl Sulfate Complexes Carlos Alemán, David Zanuy, and Jordi Casanovas pp 4151–4156 DOI: 10.1021/jp027467b Supporting Info

Density Analysis of Intermolecular Orbital-Interaction Effects on the Second Hyperpolarizabilities of π−π Stacking Dimers Masayoshi Nakano, Satoru Yamada, Masahiro Takahata, and Kizashi Yamaguchi pp 4157–4164 DOI: 10.1021/jp022558u

Infrared Spectra of Nickel Octaethylporphyrin and Its Isotopomers Computed via Density Functional Theory−Scaled Quantum Mechanical (DFT−SQM) Method Lindy K. Stoll, Marek Z. Zgierski, and Pawel M. Kozlowski pp 4165–4171 DOI: 10.1021/jp022398m Supporting Info

Electronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles: A Comparative Study of the Structure−Polarization Relationship Karl Jug and Sandro ChiodoPatrizia CalaminiciAggelos Avramopoulos and Manthos G. Papadopoulos pp 4172–4183 DOI: 10.1021/jp022403m Supporting Info

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy:  Molecular Properties from Density Functional Theory Orbital Energies Chang-Guo Zhan, Jeffrey A. Nichols, and David A. Dixon pp 4184–4195 DOI: 10.1021/jp0225774

Significant Low-Order Effects in the Onset of Protonation and Related Interactions Clifford E. Dykstra pp 4196–4202 DOI: 10.1021/jp022651i

Issue 21

Ground- and Excited-State Proton Transfer in Anthocyanins:  From Weak Acids to Superphotoacids Paulo F. Moreira, Jr., Leticia Giestas, Chang Yihwa, Carolina Vautier-Giongo, Frank H. Quina, Antonio L. Maçanita, and João C. Lima pp 4203–4210 DOI: 10.1021/jp027260i

Elimination of the Hydrogen Bonding Effect on the Solvatochromism of 3-Hydroxyflavones Andrey S. Klymchenko, Vasyl G. Pivovarenko, and Alexander P. Demchenko pp 4211–4216 DOI: 10.1021/jp027315g

Investigations of Protonated and Deprotonated Water Clusters Using a Low-Temperature 22-Pole Ion Trap Y.-S. Wang, C.-H. Tsai, Y. T. Lee, and H.-C. ChangJ. C. JiangO. Asvany, S. Schlemmer, and D. Gerlich pp 4217–4225 DOI: 10.1021/jp022156m

Assignment of Invisible Combination Bands in Ammonium Zinc Tutton Salt by Infrared Hole Burning Steven T. Robertson and Herbert L. Strauss pp 4226–4229 DOI: 10.1021/jp022548t

Infrared Photodissociation Spectroscopy of [Aniline−(Water)n]+ (n = 1−8):  Structural Change from Branched and Cyclic to Proton-Transferred Forms Yoshiya Inokuchi, Kazuhiko Ohashi, Yoshiki Honkawa, Norifumi Yamamoto, Hiroshi Sekiya, and Nobuyuki Nishi pp 4230–4237 DOI: 10.1021/jp0225525

New Lowest Energy Sequence of Marks' Decahedral Lennard-Jones Clusters Containing up to 10 000 Atoms Haiyan Jiang, Wensheng Cai, and Xueguang Shao pp 4238–4243 DOI: 10.1021/jp0342327

Infrared Spectra of Antimony and Bismuth Hydrides in Solid Matrixes Xuefeng Wang, Philip F. Souter, and Lester Andrews pp 4244–4249 DOI: 10.1021/jp034379y

Heterogeneous Uptake Kinetics of Volatile Organic Compounds on Oxide Surfaces Using a Knudsen Cell Reactor:  Adsorption of Acetic Acid, Formaldehyde, and Methanol on α-Fe2O3, α-Al2O3, and SiO2 S. Carlos-Cuellar, P. Li, A. P. Christensen, B. J. Krueger, C. Burrichter, and V. H. Grassian pp 4250–4261 DOI: 10.1021/jp0267609

Kinetic Study of the Phthalimide N-Oxyl (PINO) Radical in Acetic Acid. Hydrogen Abstraction from C−H Bonds and Evaluation of O−H Bond Dissociation Energy of N-Hydroxyphthalimide Nobuyoshi Koshino, Yang Cai, and James H. Espenson pp 4262–4267 DOI: 10.1021/jp0276193 Supporting Info

Time-Dependent Density Functional Study of Electroluminescent Polymers Jen-Shiang K. Yu, Wei-Chen Chen, and Chin-Hui Yu pp 4268–4275 DOI: 10.1021/jp026461j

AIM and ELF Analyses and Gas-Phase Acidities of Some Main-Group Oxyacids (HzXO4, X = Cl, S, P, Si and Br, Se, As, Ge) Jean-François Boily pp 4276–4285 DOI: 10.1021/jp0269221

Nitromethane−Methyl Nitrite Rearrangement:  A Persistent Discrepancy between Theory and Experiment Minh Tho Nguyen, Hung Thanh Le, Balázs Hajgató, Tamás Veszprémi, and M. C. Lin pp 4286–4291 DOI: 10.1021/jp027532h

New Paradigm for Design of High-Spin Organic Molecules:  The Mechanism of Spin-Dependent Delocalization in Exchange-Coupled, Mixed-Valent Organic Species Stefan Franzen and David A. Shultz pp 4292–4299 DOI: 10.1021/jp0276000 Supporting Info

Spiro versus Planar Transition Structures in the Epoxidation of Simple Alkenes. A Reassessment of the Level of Theory Required Robert D. Bach and Olga Dmitrenko pp 4300–4306 DOI: 10.1021/jp034391q Supporting Info

Atoms-in-Molecules and Electron Localization Function Study of the Phosphoryl Bond D. B. Chesnut pp 4307–4313 DOI: 10.1021/jp022292r

Molecular Structure of Carbene Analogues:  A Computational Study Ágnes Szabados and Magdolna Hargittai pp 4314–4321 DOI: 10.1021/jp027466j

Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperatures D. A. Knopf, B. P. Luo, U. K. Krieger, and Thomas Koop pp 4322–4332 DOI: 10.1021/jp027775+

Issue 22

Photodissociation of Methacrylonitrile at 193 nm:  The CN Radical Product Channel Chang Young Oh, Seung Keun Shin, and Hong Lae KimChan Ryang Park pp 4333–4338 DOI: 10.1021/jp0221183

Oxygenation of α-Methylstyrene with Molecular Oxygen, Catalyzed by 10-Methylacridinium Ion via Photoinduced Electron Transfer Kyou Suga, Kei Ohkubo, and Shunichi Fukuzumi pp 4339–4346 DOI: 10.1021/jp034213x Supporting Info

Detailed Picosecond Kerr-Gated Time-Resolved Resonance Raman Spectroscopy and Time-Resolved Emission Studies of Merocyanine 540 in Various Solvents Andrew C. Benniston, Pavel Matousek, Iain E. McCulloch, Anthony W. Parker, and Michael Towrie pp 4347–4353 DOI: 10.1021/jp027343z

Mid-Infrared Spectrum of the Gas-Phase Ethyl Peroxy Radical:  C2H5OO Daisy Ann Mah, Jose Cabrera, Humberto Nation, Mauricio Ramos, Shantanu Sharma, and Scott L. Nickolaisen pp 4354–4359 DOI: 10.1021/jp026167r

Interpretation of Single-Crystal Vibrational Spectra and Entropy of Pyrope and Almandine Using a Rigid-Ion Lattice-Dynamical Model Carlo Maria Gramaccioli and Tullio Pilati pp 4360–4366 DOI: 10.1021/jp0222954

Laser-Induced Fluorescence Spectroscopy of the BaNC Free Radical in a Supersonic Jet Victor Mikhailov, Martyn D. Wheeler, and Andrew M. Ellis pp 4367–4372 DOI: 10.1021/jp027617i

Mixed-Valence Properties of an Acetate-Bridged Dinuclear Ruthenium (II,III) Complex Reiner Lomoth, Ann Magnuson, Yunhua Xu, and Licheng Sun pp 4373–4380 DOI: 10.1021/jp022563y

Binding Energies of the Neutral and Ionic Clusters of Naphthalene in Their Ground Electronic States Takashige Fujiwara and Edward C. Lim pp 4381–4386 DOI: 10.1021/jp022605i

A Detailed Mechanism of the Surface-Mediated Formation of PCDD/F from the Oxidation of 2-Chlorophenol on a CuO/Silica Surface Slawomir Lomnicki and Barry Dellinger pp 4387–4395 DOI: 10.1021/jp026045z

Activation of CH4 by Gas-Phase Zr+ and the Thermochemistry of Zr−Ligand Complexes P. B. Armentrout and M. R. Sievers pp 4396–4406 DOI: 10.1021/jp027820d

Kinetic Study and Theoretical Analysis of Hydroxyl Radical Trapping and Spin Adduct Decay of Alkoxycarbonyl and Dialkoxyphosphoryl Nitrones in Aqueous Media Frederick A. Villamena, Christopher M. Hadad, and Jay L. Zweier pp 4407–4414 DOI: 10.1021/jp027829f Supporting Info

Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions John D. DeSain, Stephen J. Klippenstein, James A. Miller, and Craig A. Taatjes pp 4415–4427 DOI: 10.1021/jp0221946 Supporting Info

Spatial Periodic Perturbation of Turing Pattern Development Using a Striped Mask Igal Berenstein, Milos Dolnik, Anatol M. Zhabotinsky, and Irving R. Epstein pp 4428–4435 DOI: 10.1021/jp026546k

Raman Spectroscopy as a Probe of Low-Temperature Ionic Speciation in Nitric and Sulfuric Acid Stratospheric Mimic Systems Nicholas Minogue, Eoin Riordan, and John R. Sodeau pp 4436–4444 DOI: 10.1021/jp021746h

Nanosecond Laser Photolysis of Ni(II) Tetraphenylporphyrin. Kinetic Studies on Association and Dissociation of Aliphatic Amines at the Axial Positions Hiroyuki Suzuki, Haruna Adachi, Yoshio Miyazaki, and Mikio Hoshino pp 4445–4451 DOI: 10.1021/jp0219000

Reaction−Diffusion Patterns of the Chlorite−Tetrathionate System in a Conical Geometry Fabienne Gauffre, Vincent Labrot, Jacques Boissonade, Patrick De Kepper, and Etiennette Dulos pp 4452–4456 DOI: 10.1021/jp027193s

Cavity Ring-Down Spectroscopy of the Benzyl Radical Kenichi Tonokura and Mitsuo Koshi pp 4457–4461 DOI: 10.1021/jp027280k

Reduction of Substituted Benzenediazonium Salts by Hydrogen Atoms in Aqueous Acidic Solution Studied by Pulse Radiolysis Kim Daasbjerg and Knud Sehested pp 4462–4469 DOI: 10.1021/jp0273732

Experimental and Computational Study of the Kinetics of OH + Pyridine and Its Methyl- and Ethyl-Substituted Derivatives Laurence Y. Yeung and Matthew J. Elrod pp 4470–4477 DOI: 10.1021/jp027389s Supporting Info

Is Bimolecular Reduction of Hg(II) Complexes Possible in Aqueous Systems of Environmental Importance Katarina GårdfeldtMats Jonsson pp 4478–4482 DOI: 10.1021/jp0275342

The Pitzer Free Rotor Model for Nondegenerate Modes:  Application to the Long-Range Behavior of Halogen Radical Reactions with Substituted Olefins Mohamed Kharroubi and Pascal de Sainte Claire pp 4483–4489 DOI: 10.1021/jp0258614

Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants Laura Masgrau, Àngels González-Lafont, and José M. Lluch pp 4490–4496 DOI: 10.1021/jp021744x Supporting Info

Low-Temperature Fluorination of Silica by a Nonaqueous Solution of NH4F R. M. Barabash, V. N. Zaitsev, T. V. Kovalchuk, H. Sfihi, and J. Fraissard pp 4497–4505 DOI: 10.1021/jp021873d

Structure and Stability of M−CO, M = First-Transition-Row Metal:  An Application of Density Functional Theory and Topological Approaches Julien Pilme and Bernard SilviMohammad Esmail Alikhani pp 4506–4514 DOI: 10.1021/jp027203p

Modeling Complexes of the Uranyl Ion UO2L2n+:  Binding Energies, Geometries, and Bonding Analysis Carine Clavaguéra-Sarrio, Sophie Hoyau, Nina Ismail, and Colin J. Marsden pp 4515–4525 DOI: 10.1021/jp027243t

Is the Hydrogen Atomic Charge Representative of the Acidity of Parasubstituted Phenols? María de L. Romero and Francisco Méndez pp 4526–4530 DOI: 10.1021/jp027351f

Structures, Intramolecular Rotation Barriers, and Thermochemical Properties of Methyl Ethyl, Methyl Isopropyl, and Methyl tert-Butyl Ethers and the Corresponding Radicals Chiung-Chu Chen and Joseph W. Bozzelli pp 4531–4546 DOI: 10.1021/jp022131n Supporting Info

Molecular Structure and Infrared Spectra of 4-Fluorophenol:  A Combined Theoretical and Spectroscopic Study Wiktor Zierkiewicz and Danuta MichalskaBogusłwa Czarnik-Matusewicz and Maria Rospenk pp 4547–4554 DOI: 10.1021/jp022564q Supporting Info

Mechanism of Cis-to-Trans Isomerization of Azobenzene:  Direct MD Study Tsutomu Ikegami, Noriyuki Kurita, Hideo Sekino, and Yasuyuki Ishikawa pp 4555–4562 DOI: 10.1021/jp027707n

Comparative Study of Molecular Mechanics and Theoretical Conformational Analysis of a New 16-Crown-5 Ether via X-ray Crystallography and NMR Spectroscopy Chia-Ching SuLi-Hwa LuLilian Kao Liu pp 4563–4567 DOI: 10.1021/jp030030z

Computational Analysis of Mo and W Oxoanions through Bond Order and Bonding Energy Approaches Adam J. Bridgeman and Germán Cavigliasso pp 4568–4577 DOI: 10.1021/jp034078o

Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors U. A. Chaudry and P. L. A. Popelier pp 4578–4582 DOI: 10.1021/jp034272a

Issue 23

Hyperthermal Reactions of O(3P) with Alkanes:  Observations of Novel Reaction Pathways in Crossed-Beams and Theoretical Studies Donna J. Garton and Timothy K. MintonDiego Troya, Ronald Pascual, and George C. Schatz pp 4583–4587 DOI: 10.1021/jp0226026

Molecular Origin of the Recognition of Chiral Odorant by Chiral Lipid:  Interaction of Dipalmitoyl Phosphatidyl Choline and Carvone Nilashis Nandi pp 4588–4591 DOI: 10.1021/jp030076s

Bichromophoric Interactions and Time-Dependent Excited State Mixing in Pyrene Derivatives. A Femtosecond Broad-Band Pump−Probe Study M. Raytchev, E. Pandurski, I. Buchvarov, C. Modrakowski, and T. Fiebig pp 4592–4600 DOI: 10.1021/jp027356c Supporting Info

Mass-Analyzed Threshold Ionization Spectra of C6H6+ and C6D6+ Obtained via the 3B1u Triplet State Andrew B. Burrill, Jia T. Zhou, and Philip M. Johnson pp 4601–4606 DOI: 10.1021/jp027643g

Effect of the Methyl Internal Rotation Barrier Height on CH−Stretching Overtone Spectra Zimei Rong, Daryl L. Howard, and Henrik G. Kjaergaard pp 4607–4611 DOI: 10.1021/jp0342879

Probing the Electronic Structure of the Di-Iron Subsite of [Fe]-Hydrogenase:  A Photoelectron Spectroscopic Study of Fe(I)−Fe(I) Model Complexes Xin Yang, Mathieu Razavet, Xue-Bin Wang, Christopher J. Pickett, and Lai-Sheng Wang pp 4612–4618 DOI: 10.1021/jp034432i

Cation−π Interactions in the Gas Phase Methylation of α,ω-Diphenylalkanes Barbara Chiavarino, Maria E. Crestoni, and Simonetta FornariniDietmar Kuck pp 4619–4624 DOI: 10.1021/jp0271920

Determination of the Rate Constant for the NCO(X2Π) + O(3P) Reaction at 292 K Yide Gao and R. Glen Macdonald pp 4625–4635 DOI: 10.1021/jp0222595

Determining the Thermal Diffusion Factor for 40Ar/36Ar in Air To Aid Paleoreconstruction of Abrupt Climate Change Alexi M. Grachev and Jeffrey P. Severinghaus pp 4636–4642 DOI: 10.1021/jp027817u

Wavelength-Dependent Photolysis of Glyoxal in the 290−420 nm Region Yunqing Chen and Lei Zhu pp 4643–4651 DOI: 10.1021/jp022440d

A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase Hui Chen, Shuhua Li, and Yuansheng Jiang pp 4652–4660 DOI: 10.1021/jp026788k

The Transoid, Ortho, and Gauche Conformers of Decamethyl-n-tetrasilane, n-Si4Me10:  Electronic Transitions in the Multistate Complete Active Space Second-Order Perturbation Theory Description Mari Carmen Piqueras and Raül CrespoJosef Michl pp 4661–4668 DOI: 10.1021/jp022675p

Photophysical Properties of a Supramolecular Interlocked Conjugate Andrew C. Benniston, Morven Davies, Anthony Harriman, and Craig Sams pp 4669–4675 DOI: 10.1021/jp034147z

Theoretical Study of MgCn, MgCn+, MgCn- (n = 1−7) Open-Chain Clusters Pilar Redondo, Carmen Barrientos, Alvaro Cimas, and Antonio Largo pp 4676–4682 DOI: 10.1021/jp0344444

C−H···O Hydrogen Bond between N-Methyl Maleimide and Dimethyl Sulfoxide:  A Combined NMR and Ab Initio Study Bing Wang, James F. Hinton, and Peter Pulay pp 4683–4687 DOI: 10.1021/jp026986b

Understanding the Effects of Concentration on the Solvation Structure of Ca2+ in Aqueous Solution. I:  The Perspective on Local Structure from EXAFS and XANES John L. Fulton and Steve M. HealdYaspal S. Badyal and J. M. Simonson pp 4688–4696 DOI: 10.1021/jp0272264 Supporting Info

N,N-Dimethylthioformamide and N,N-Dimethylthiocarbamoyl Chloride:  Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations Tore H. Johansen and Kolbjørn Hagen pp 4697–4706 DOI: 10.1021/jp022419c

Random Sampling−High Dimensional Model Representation (RS−HDMR) with Nonuniformly Distributed Variables:  Application to an Integrated Multimedia/Multipathway Exposure and Dose Model for Trichloroethylene Sheng-Wei Wang and Panos G. GeorgopoulosGenyuan Li and Herschel Rabitz pp 4707–4716 DOI: 10.1021/jp022500f

Ab Initio Heat of Formation and Singlet−Triplet Splitting for Cyanocarbene (HCCN) and Isocyanocarbene (HCNC) Jacek Koput pp 4717–4723 DOI: 10.1021/jp027774h

Born−Oppenheimer Time-Dependent Systems:  Perturbative vs Nonperturbative Diabatization Michael Baer pp 4724–4730 DOI: 10.1021/jp022655n

Structure, Nature of Bonding, and Charge Distribution in Hydridoborane Dications BHn2+ (n = 1−8)1a Golam Rasul, Jacques F. Dias, Peter Rudolf Seidl, G. K. Surya Prakash, and George A. Olah pp 4731–4734 DOI: 10.1021/jp0226735

Density Functional Theory Calculations of Nitrogen Hyperfine and Quadrupole Coupling Constants in Oxovanadium(IV) Complexes Alexander C. Saladino and Sarah C. Larsen pp 4735–4740 DOI: 10.1021/jp030051t Supporting Info

A Simplified Gaussian-2 Scheme for Determining Electron Affinities of Covalent Bonds. Application to the Disulfide Bond RS−SR‘ (R, R‘ = H, CH3, C2H5) Benoît Braïda and Philippe C. Hiberty pp 4741–4747 DOI: 10.1021/jp0341624

Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings:  A Comparison of SOPPA and DFT Methods Verónica Barone, Patricio F. Provasi, Juan E. Peralta, James P. Snyder, Stephan P. A. Sauer, and Rubén H. Contreras pp 4748–4754 DOI: 10.1021/jp0300851

Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers Gennady L. Gutsev and Charles W. Bauschlicher, Jr. pp 4755–4767 DOI: 10.1021/jp030146v

Structures and Energetics of Clusters (n = 5−11) Rita Prosmiti, Pablo Villarreal, and Gerardo Delgado-Barrio pp 4768–4772 DOI: 10.1021/jp0347318

Issue 24

Hidden Breakdown of Linear Response:  Projections of Molecular Motions in Nonequilibrium Simulations of Solvation Dynamics Michael J. Bedard-Hearn, Ross E. Larsen, and Benjamin J. Schwartz pp 4773–4777 DOI: 10.1021/jp034383+

Three-Color Three-Laser Photochemistry of Di(p-methoxyphenyl)methyl Chloride Michihiro Hara, Sachiko Tojo, and Tetsuro Majima pp 4778–4783 DOI: 10.1021/jp027002l

Solution Dynamics in Aqueous Monohydric Alcohol Systems William S. Price, Hiroyuki Ide, and Yoji Arata pp 4784–4789 DOI: 10.1021/jp027257z

Size-Dependent Diffusion in the n-Alkanes Bruce A. Kowert, Kurtis T. Sobush, Chantel F. Fuqua, Courtney L. Mapes, Jared B. Jones, and Jacob A. Zahm pp 4790–4795 DOI: 10.1021/jp022470g

Kinetic Study on Vibrational Relaxation of SO(B3Σ-, v‘ = 1 and 2) by Collisions with He Katsuyoshi Yamasaki, Fumikazu Taketani, Yuichi Takasago, Kazuyuki Sugiura, and Ikuo Tokue pp 4796–4800 DOI: 10.1021/jp034188v

Photoinduced Electron Transfer in “Two-Point” Bound Supramolecular Triads Composed of N,N-Dimethylaminophenyl-Fullerene-Pyridine Coordinated to Zinc Porphyrin Francis D'Souza, Gollapalli R. Deviprasad, Melvin E. Zandler, Mohamed E. El-Khouly, Mamoru Fujitsuka, and Osamu Ito pp 4801–4807 DOI: 10.1021/jp030363w Supporting Info

Photophysical Properties of Coumarin-152 and Coumarin-481 Dyes:  Unusual Behavior in Nonpolar and in Higher Polarity Solvents Sanjukta Nad, Manoj Kumbhakar, and Haridas Pal pp 4808–4816 DOI: 10.1021/jp021543t

Gas-Phase Solvation of O2+, O2-, O4-, O3-, and CO3- with CO Kenzo Hiraoka, Jun Katsuragawa, Teruaki Sugiyama, Susumu Fujimaki, and Takanori KojimaShinichi Yamabe pp 4817–4825 DOI: 10.1021/jp022337o

First Excited and Cationic Ground States of Jet-Cooled 2-Aminopyridine•Arn (n = 1, 2) Clusters:  Energetics and Structures Sun Jong Baek, Kyo-Won Choi, and Young S. ChoiSang Kyu Kim pp 4826–4828 DOI: 10.1021/jp026938r

Step-Scan Fourier-Transform Infrared Absorption Spectroscopy of Cubic Solid Acetylene Clusters Shinichi Hirabayashi, Noriaki Yazawa, and Yasuhiro Hirahara pp 4829–4833 DOI: 10.1021/jp034276f

Role of the Reactor Geometry in the Onset of Transient Chaos in an Unstirred Belousov−Zhabotinsky System Maria Liria Turco Liveri, Renato Lombardo, Marco Masia, Giuseppe Calvaruso, and Mauro Rustici pp 4834–4837 DOI: 10.1021/jp027213q

Kinetic Study for the Reactions of Si Atoms with SiH4 Makoto Koi, Kenichi Tonokura, Atsumu Tezaki, and Mitsuo Koshi pp 4838–4842 DOI: 10.1021/jp027793r

Infrared Laser Absorption Measurements of the Kinetics of Propargyl Radical Self-Reaction and the 193 nm Photolysis of Propyne John D. DeSain and Craig A. Taatjes pp 4843–4850 DOI: 10.1021/jp034047t

Thermal Decomposition and Ring Expansion in 2,4-Dimethylpyrrole. Single Pulse Shock Tube and Modeling Studies Assa Lifshitz, Aya Suslensky, and Carmen Tamburu pp 4851–4861 DOI: 10.1021/jp030062m

Topological Analysis of the Reaction of Mn+ (7S,5S) with H2O, NH3, and CH4 Molecules Maria del Carmen Michelini, Emilia Sicilia, and Nino RussoMohamnad Esmail AlikhaniBernard Silvi pp 4862–4868 DOI: 10.1021/jp027344r

Application of the Hilbert−Huang Transform to the Analysis of Molecular Dynamics Simulations Stephen C. Phillips, Robert J. Gledhill, and Jonathan W. EssexColin M. Edge pp 4869–4876 DOI: 10.1021/jp0261758

Effect of Spherical Confinement on Chemical Reactivity P. K. Chattaraj and U. Sarkar pp 4877–4882 DOI: 10.1021/jp034321j

Phosphaalkenes with Inverse Electron Density:  Electrochemistry, Electron Paramagnetic Resonance Spectra, and Density Functional Theory Calculations of Aminophosphaalkene Derivatives Patrick Rosa, Cyril Gouverd, Gérald Bernardinelli, Théo Berclaz, and Michel Geoffroy pp 4883–4892 DOI: 10.1021/jp030023a Supporting Info

Theoretical Estimations of the 298 K Gas-Phase Acidities of the Pyrimidine-Based Nucleobases Uracil, Thymine, and Cytosine Yiqun Huang and Hilkka Kenttämaa pp 4893–4897 DOI: 10.1021/jp022530i

Modeling the Oxidative Degradation of Azo Dyes:  A Density Functional Theory Study Alimet S. Özen and Viktorya AviyenteRoger A. Klein pp 4898–4907 DOI: 10.1021/jp026287z

Thermodynamic Properties and Kinetic Parameters for Cyclic Ether Formation from Hydroperoxyalkyl Radicals Catherina D. Wijaya, Raman Sumathi, and William H. Green, Jr. pp 4908–4920 DOI: 10.1021/jp027471n Supporting Info

Theoretical Study and Rate Constant Calculation of the Cl + HOCl and H + HOCl Reactions Li Wang, Jing-yao Liu, Ze-sheng Li, Xu-ri Huang, and Chia-chung Sun pp 4921–4928 DOI: 10.1021/jp0277558 Supporting Info

Activation and Adsorption of Multiple H2 Molecules on a Pd5 Cluster:  A Density Functional Study Jerzy Moc, Djamaladdin G. Musaev, and Keiji Morokuma pp 4929–4939 DOI: 10.1021/jp0343436 Supporting Info

Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions So HirataMartin Head-GordonJan Szczepanski and Martin Vala pp 4940–4951 DOI: 10.1021/jp0301913

Anharmonic Vibrational Spectroscopy of the F-(H2O)n Complexes, n = 1, 2 Galina M. ChabanSotiris S. XantheasR. Benny Gerber pp 4952–4956 DOI: 10.1021/jp0343483

Structure, Deprotonation Energy, and Cation Affinity of an Ethynyl-Expanded Cubane Steven M. Bachrach pp 4957–4961 DOI: 10.1021/jp034406k Supporting Info

Evaluation of Magnetic Properties as a Criterion for the Elucidation of the Pseudopericyclic Character of 1,5-Electrocyclizations in Nitrile Ylides Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, and Jose M. Hermida-Ramón pp 4962–4966 DOI: 10.1021/jp034579+

Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60 Jochen Autschbach and Eva Zurek pp 4967–4972 DOI: 10.1021/jp0346559

Issue 25

Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity Pratim Kumar Chattaraj, Buddhadev Maiti, and Utpal Sarkar pp 4973–4975 DOI: 10.1021/jp034707u Supporting Info

Collisions of HCl with Rare Gas and Molecular Colliders Elisabeth A. Wade, K. Thomas Lorenz, James L. Springfield, and David W. Chandler pp 4976–4981 DOI: 10.1021/jp027601s

Rotational Isomerization of Dithienylethenes:  A Study on the Mechanism Determining Quantum Yield of Cyclization Reaction Alexander Goldberg, Akinori Murakami, Katsuya Kanda, Takao Kobayashi, Shinichiro Nakamura, Kingo Uchida, Hiroshi Sekiya, Tuyoshi Fukaminato, Tsuyoshi Kawai, Seiya Kobatake, and Masahiro Irie pp 4982–4988 DOI: 10.1021/jp0213553

Structure and Intramolecular Charge-Transfer Dynamics of p-(Dimethylamino)benzonitrile in Solvent Clusters Hiroyuki Saigusa, Eijiro Iwase, and Masashi Nishimura pp 4989–4998 DOI: 10.1021/jp030037g

Reactivity of Small Cationic Platinum Clusters Konrad Koszinowski, Detlef Schröder, and Helmut Schwarz pp 4999–5006 DOI: 10.1021/jp027713j

Vibrational Predissociation Spectroscopic and Ab Initio Theoretical Studies on Protonated Ethylenediamine−(Water)3 Complex Kwang-Yon Kim, Huan-Cheng Chang, Yuan T. Lee, Ung-In Cho, and Doo Wan Boo pp 5007–5013 DOI: 10.1021/jp034024e Supporting Info

Reaction of Hydroxyl Radical with Acetone. 1. Kinetics of the Reactions of OH, OD, and 18OH with Acetone and Acetone-d6 Tomasz Gierczak, Mary K. Gilles, Stefan Bauerle, and A. R. Ravishankara pp 5014–5020 DOI: 10.1021/jp027301a

Reaction of Hydroxyl Radical with Acetone. 2. Products and Reaction Mechanism Ranajit K. Talukdar, Tomasz Gierczak, David C. McCabe, and A. R. Ravishankara pp 5021–5032 DOI: 10.1021/jp0273023

Nuclear Magnetic Resonance Studies of the 1,4-Cyclohexanedione−Bromate−Acid Oscillatory System Melanie M. Britton pp 5033–5041 DOI: 10.1021/jp0343279

Mechanism of Pyrrolyl Oxidation in Star-Shaped Compounds M. Lazerges, M. Jouini, P. Hapiot, P. Guiriec, and P.-C. Lacaze pp 5042–5048 DOI: 10.1021/jp034417d

Ab Initio Quantum Chemical Investigation of the Spin States of Some Chain and Monocyclic Diradicals Sambhu N. Datta, Prasun Mukherjee, and Praket P. Jha pp 5049–5057 DOI: 10.1021/jp0300344 Supporting Info

Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Wear Inhibitors:  A Density Functional Theory and ab Initio Molecular Dynamics Study Nicholas J. Mosey and Tom K. Woo pp 5058–5070 DOI: 10.1021/jp034085c Supporting Info

From ab Initio Calculations to Model Hamiltonians: The Effective Hamiltonian Technique as an Efficient Tool to Describe Mixed-Valence Molecules Hélène Bolvin pp 5071–5078 DOI: 10.1021/jp034176+

Exploration of the Full Conformational Space of N-Acetyl-l-glutamine-N-methylamide. An ab Initio and Density Functional Theory Study Marco W. Klipfel, Miguel A. Zamora, Ana M. Rodriguez, Noemí G. Fidanza, Ricardo D. Enriz, and Imre G. Csizmadia pp 5079–5091 DOI: 10.1021/jp030111v Supporting Info

Reaction Mechanism of the Synthesis of Ammonia in the N2/H2/BeO and N2/H2/FeO Systems:  A Theoretical Study Der-Yan Hwang and Alexander M. Mebel pp 5092–5100 DOI: 10.1021/jp034416l

Oxygen Atom Abstraction of Hydrogen Chemisorbed on a Silicon Surface J. ReeY. H. KimH. K. Shin pp 5101–5109 DOI: 10.1021/jp030227r

Bound States of the Cl(2P)−HCl van der Waals Complex from Coupled ab Initio Potential Energy Surfaces W. B. Zeimen, J. Kłos, G. C. Groenenboom, and A. van der Avoird pp 5110–5121 DOI: 10.1021/jp034475z

Ab Initio Predictions for Thermochemical Parameters for Tin−Oxygen Compounds Ida M. B. Nielsen, Curtis L. Janssen, and Mark D. Allendorf pp 5122–5127 DOI: 10.1021/jp030255+

A Theoretical Study on the Structure of Poly((R)-3-hydroxybutanoic acid) Yu-Xue Li and Yun-Dong Wu pp 5128–5137 DOI: 10.1021/jp0343741 Supporting Info

Evaluation of Photodynamic Therapy Agents through Transient Grating Measurements Andrew C. Beveridge, Barbara A. Bench, Sergiu M. Gorun, and Gerald J. Diebold pp 5138–5143 DOI: 10.1021/jp022646e

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide M. Bolboaca, T. Iliescu, Cs. Paizs, F. D. Irimie, and W. Kiefer: p 5144 DOI: 10.1021/jp030615t

Issue 26

Decay Pathways of Thymine and Methyl-Substituted Uracil and Thymine in the Gas Phase Yonggang He, Chengyin Wu, and Wei Kong pp 5145–5148 DOI: 10.1021/jp034733s

Crossed-Beam Reaction of Boron Atoms, B (2Pj), with Dimethylacetylene, CH3CCCH3 (X1A1g):  Untangling the Reaction Dynamics to Form the 1,2-Dimethylene-3-bora-cyclopropane Molecule D. Sillars and R. I. KaiserN. Galland and Y. Hannachi pp 5149–5156 DOI: 10.1021/jp022469h

Experimental and Theoretical Investigations of the Ultrafast Photoinduced Decomposition of Organic Peroxides in Solution:  Formation and Decarboxylation of Benzoyloxy Radicals Bernd Abel, Jens Assmann, Peter Botschwina, Michael Buback, Matthias Kling, Rainer Oswald, Stefan Schmatz, Jörg Schroeder, and Thomas Witte pp 5157–5167 DOI: 10.1021/jp034858x Supporting Info

Effect of Thermal Motions on the Structure and UV−Visible Electronic Spectra of Stilbene and Model Oligomers of Poly(p-Phenylene Vinylene) S. P. Kwasniewski, J. P. François, and M. S. Deleuze pp 5168–5180 DOI: 10.1021/jp021853b

Vibrational Spectra and 266 nm Photochemistry of ClNO2 Thin Films and ClNO2 in Amorphous Water Ice L. Schriver-Mazzuoli, A. Schriver, J. M. Coanga, and M. Steers pp 5181–5188 DOI: 10.1021/jp021328c

Rotationally Resolved Electronic Spectra of the − Transition in Multiple Conformers of 1-Butoxy and 1-Pentoxy Radicals Sandhya Gopalakrishnan, Lily Zu, and Terry A. Miller pp 5189–5201 DOI: 10.1021/jp034034f Supporting Info

Kinetics of the Fe-Atom Condensation Based on Fe−Concentration Measurements Andreas Giesen, Jürgen Herzler, and Paul Roth pp 5202–5207 DOI: 10.1021/jp022392x

Molecular Mechanics (MM4) and ab Initio Study of Amide−Amide and Amide−Water Dimers Charles H. Langley and Norman L. Allinger pp 5208–5216 DOI: 10.1021/jp021764z

Study of the Hydroxyl Ion in Water. A Combined Quantum Chemical and Statistical Mechanical Treatment Jose Manuel Hermida-Ramón and Gunnar Karlström pp 5217–5222 DOI: 10.1021/jp027770c

Limiting Properties of Large [N]Phenylenes Jerome M. Schulman and Raymond L. Disch pp 5223–5227 DOI: 10.1021/jp030061u

DFT Study of the Torsional Potential in Ethylbenzene and Ethoxybenzene:  The Smallest Prototypes of Alkyl− and Alkoxy−Aryl Mesogens G. Cinacchi and G. Prampolini pp 5228–5232 DOI: 10.1021/jp034648k

Theoretical Study of RbOH, CsOH, FrOH, and Their Cations:  Geometries, Vibrational Frequencies, and the Ionization Energies Edmond P. F. Lee and Timothy G. Wright pp 5233–5240 DOI: 10.1021/jp034747y

Reorganization Energies in the Transports of Holes and Electrons in Organic Amines in Organic Electroluminescence Studied by Density Functional Theory Bo Chao Lin, Cheu Pyeng Cheng, and Zhi Ping Michael Lao pp 5241–5251 DOI: 10.1021/jp0304529

Comment on “Molecular Properties of C60 in the Gas and Solid Phases” J. Phys. Chem. 1992, 96, 858 Feng-Ling Liu p 5252 DOI: 10.1021/jp034150i

Issue 27

A Theoretical Study of ClONO2 + Cl- → Cl2 + NO3- on Ice Roberto Bianco and James T. Hynes pp 5253–5257 DOI: 10.1021/jp030078c Supporting Info

Coherent 2D IR Spectroscopy:  Molecular Structure and Dynamics in Solution M. Khalil, N. Demirdöven, and A. Tokmakoff pp 5258–5279 DOI: 10.1021/jp0219247 Supporting Info

Rovibrational Relaxation of Methane in CH4−N2 Mixtures:  Time-Resolved IR−IR Double-Resonance Measurements at 193 K and Kinetic Modeling Corinne Boursier, Joseph Ménard, Lucien Doyennette, and Françoise Menard-Bourcin pp 5280–5290 DOI: 10.1021/jp034265m

Intra- and Intermolecular Vibrational Energy Relaxation of C−H Overtone Excited Benzonitrile, para-Difluorobenzene, and Pyrazine in Solution J. Assmann, R. von Benten, A. Charvat, and B. Abel pp 5291–5297 DOI: 10.1021/jp027368y

Matrix-Isolated van der Waals Complexes Formed between CO and Dihalogen Molecules, XY with X, Y = Cl, Br, or I Rosana M. Romano and Anthony J. Downs pp 5298–5305 DOI: 10.1021/jp034808s

Theoretical and Experimental Investigation of the UV Cross Section and Kinetics of the Methyl Formate Peroxy Radical Jaron C. Hansen, Yumin Li, Claudette M. Rosado-Reyes, and Joseph S. FranciscoJoseph J. Szente and M. Matti Maricq pp 5306–5316 DOI: 10.1021/jp021180x Supporting Info

Parity Alternation Effects in the Stabilities of the Second-Row-Atom-Doped Linear Carbon Clusters CnX/CnX+/CnX- (n = 1−10; X = Na, Mg, Al, Si, P, S or Cl). A Comparative Study Guoliang Li and Zichao Tang pp 5317–5326 DOI: 10.1021/jp034719f

Structure and Stability of Sulfur Trioxide−Ammonia Clusters with Water:  Implications on Atmospheric Nucleation and Condensation Peter M. Pawlowski, Steven R. Okimoto, and Fu-Ming Tao pp 5327–5333 DOI: 10.1021/jp034531w

Theoretical Study of the Internal Rotation of the Hydroxylic Group of the Enol Form of Guanine Jean Cadet, André Grand, and Christophe MorellJorge R. LetelierJosé Luis Moncada and Alejandro Toro-Labbé pp 5334–5341 DOI: 10.1021/jp021976w

Binary Phases of Aliphatic N-Oxides and Water:  Force Field Development and Molecular Dynamics Simulation Kristine M. Kast, Jürgen Brickmann, Stefan M. Kast, and R. Stephen Berry pp 5342–5351 DOI: 10.1021/jp027336a

A DFT Study of the Mechanism of the Spontaneous Activation of H2 by Ni, Pd, Pt, and Pd2 M. E. Alikhani and C. Minot pp 5352–5355 DOI: 10.1021/jp027519x

Pauli Hardness Study of the Methane, Ammonia, Water and Hydrogen Fluoride Molecules Edyta Małolepsza and Lucjan Piela pp 5356–5360 DOI: 10.1021/jp034423+

Applicability of Resonance Forms in Pyrimidinic Bases. An AIM Study María J. González Moa and Ricardo A. Mosquera pp 5361–5367 DOI: 10.1021/jp034451s

Infrared Absorption Probing of the Cl + C3H6 Reaction:  Rate Coefficients for HCl Production between 290 and 800 K J. S. Pilgrim and C. A. Taatjes: p 5368 DOI: 10.1021/jp022205v

Issue 28

Dynamics Study of the Reaction S + O2 → SO + O and Its Reverse on a Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State SO2 S. P. J. Rodrigues and A. J. C. Varandas pp 5369–5374 DOI: 10.1021/jp0301305

Fluorescence Quenching in Electron-Donating Solvents. 1. Influence of the Solute−Solvent Interactions on the Dynamics Ana Morandeira, Alexandre Fürstenberg, Jean-Claude Gumy, and Eric Vauthey pp 5375–5383 DOI: 10.1021/jp0343133

Picosecond Time-Resolved Stokes and Anti-Stokes Raman Studies on the Photochromic Reactions of Diarylethene Derivatives Chie Okabe, Takakazu Nakabayashi, Nobuyuki Nishi, Tuyoshi Fukaminato, Tsuyoshi Kawai, Masahiro Irie, and Hiroshi Sekiya pp 5384–5390 DOI: 10.1021/jp035055c

van der Waals Complex of Dimethyl Ether with Carbon Dioxide P. Van Ginderen, W. A. Herrebout, and B. J. van der Veken pp 5391–5396 DOI: 10.1021/jp034553i

Photodissociation Quantum Dynamics of the Ar−HF(v = 0) Cluster R. Prosmiti and A. García-Vela pp 5397–5403 DOI: 10.1021/jp0303873

Kinetics and Mechanism of the O Atom Reaction with Dimethyl Sulfoxide Véronique Riffault, Yuri Bedjanian, and Georges Le Bras pp 5404–5411 DOI: 10.1021/jp0226127

Diels−Alder Reactions of Anthracenes with Dienophiles via Photoinduced Electron Transfer Shunichi Fukuzumi, Toshihiko Okamoto, and Kei Ohkubo pp 5412–5418 DOI: 10.1021/jp034080f Supporting Info

Experimental and Theoretical Studies of the Methylidyne CH(X2Π) Radical Reaction with Ethane (C2H6): Overall Rate Constant and Product Channels Nicolas Galland, Françoise Caralp, Yacine Hannachi, Astrid Bergeat, and Jean-Christophe Loison pp 5419–5426 DOI: 10.1021/jp027465r

Theoretical Study of Alkali Metal Pyrrolides in Comparison with nH−Pyrrole Ken R. F. Somers, Eugene S. Kryachko, and Arnout Ceulemans pp 5427–5438 DOI: 10.1021/jp022382w

Computational Studies of the Kinetics of the C + NO and O + CN Reactions Stefan Andersson, Nikola Marković, and Gunnar Nyman pp 5439–5447 DOI: 10.1021/jp0222604

Experimental Thermochemistry of the SiCl and SiBr Radicals; Enthalpies of Formation of Species in the Si−Cl and Si−Br Systems D. L. Hildenbrand, K. H. Lau, and A. Sanjurjo pp 5448–5451 DOI: 10.1021/jp022524m

Azido-Nitrene Is Probably the N4 Molecule Observed in Mass Spectrometric Experiments Minh Tho Nguyen, Thanh Lam Nguyen, Alexander M. Mebel, and Robert Flammang pp 5452–5460 DOI: 10.1021/jp034017q

Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation Mihai V. Putz, Nino Russo, and Emilia Sicilia pp 5461–5465 DOI: 10.1021/jp027492h

Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals:  A Computational Study Luigi Cavallo and Heiko Jacobsen pp 5466–5471 DOI: 10.1021/jp034194r Supporting Info

Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of Cyclooctatetraene Luis-Manuel Frutos and Obis CastañoManuela Merchán pp 5472–5478 DOI: 10.1021/jp030193n

Ab Initio and Density Functional Theory (DFT) Study on [1,5] Sigmatropic Rearrangements in Pyrroles, Phospholes, and Siloles and Their Diels−Alder Reactivities, T. C. Dinadayalane, K. Geetha, and G. Narahari Sastry pp 5479–5487 DOI: 10.1021/jp034642v Supporting Info

G2 Molecular Orbital Investigation of Torsional Barriers in H2Al=XHCH3 and H2Al=YCH3 (X = N, P, and As; Y = O, S, and Se) Systems Abraham F. JalboutAbderrahim Boutalib pp 5488–5491 DOI: 10.1021/jp034809k

Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane Mei-Fun Cheng and Wai-Kee Li pp 5492–5498 DOI: 10.1021/jp034879r

Issue 29

Energy Transfer in Dye-Doped Mesostructured Composites Brian J. Scott, Michael H. Bartl, Gernot Wirnsberger, and Galen D. Stucky pp 5499–5502 DOI: 10.1021/jp026136w

Ultrasonic Emulsification of Liquid, Near-Critical Carbon Dioxide−Water Biphasic Mixtures for Acceleration of a Hydrolysis Reaction Michael T. Timko, Jason M. Diffendal, Jefferson W. Tester, Kenneth A. Smith, William A. Peters, Rick L. Danheiser, and Jeffrey I. Steinfeld pp 5503–5507 DOI: 10.1021/jp030359k

Femtosecond Pump−Probe Studies of Dichlorine Monoxide in Solution Catherine C. Cooksey and Philip J. Reid pp 5508–5514 DOI: 10.1021/jp030213l

Strong Inhibition of Singlet Oxygen Sensitization in Pyridylferrocene−Fluorinated Zinc Porphyrin Supramolecular Complexes Yukiyasu Kashiwagi, Hiroshi Imahori, Yasuyuki Araki, Osamu Ito, Koji Yamada, Yoshiteru Sakata, and Shunichi Fukuzumi pp 5515–5522 DOI: 10.1021/jp034920q Supporting Info

New Quasi-solid Materials as a Medium for Photochemical Reactions Kazuhisa Suzuki, Hidenobu Shiroishi, Mikio Hoshino, and Masao Kaneko pp 5523–5527 DOI: 10.1021/jp034099i

Gas−Phase Hydration and Alcohol Addition Reactions of Complexes Composed of Ag+ and a Single Alcohol Molecule Dorothy Hanna, Manohari Silva, Jennifer Morrison, Sammer Tekarli, Victor Anbalagan, and Michael Van Stipdonk pp 5528–5537 DOI: 10.1021/jp027797w

Electronic Spectra, Excited-State Geometries, and Molecular Electrostatic Potentials of Hypoxanthine:  A Theoretical Investigation M. K. Shukla and Jerzy Leszczynski pp 5538–5543 DOI: 10.1021/jp021781o

Stereoelectronic Interactions and Molecular Properties. An NBO-Based Study of Uracil Eduardo M. Sproviero and Gerardo Burton pp 5544–5554 DOI: 10.1021/jp0271763 Supporting Info

Ab Initio Studies of Borazine and Benzene Cyclacenes and Their Fluoro-Substituted Derivatives Kian Ping Loh, S. W. Yang, J. M. Soon, H. Zhang, and P. Wu pp 5555–5560 DOI: 10.1021/jp030254h

Theoretical Study of [N3X]+ (X = O, S, Se, Te) Systems Qian Shu Li and Li Ping Cheng pp 5561–5565 DOI: 10.1021/jp034083s

Multireference Correlation Calculations for the Ground States of VO+/0/- Using Correlation Consistent Basis Sets Mikhail Pykavy and Christoph van Wüllen pp 5566–5572 DOI: 10.1021/jp027264n Supporting Info

Effects of Substitution on the Singlet−Triplet Energy Splittings and Ground-State Multiplicities of m-Phenylene-Based Diradicals:  A Density Functional Theory Study Ganbing Zhang, Shuhua Li, and Yuansheng Jiang pp 5573–5582 DOI: 10.1021/jp022596d

Relativistic DFT Calculations of Copper Hyperfine Coupling Constants:  Effect of Spin−Orbit Coupling Alexander C. Saladino and Sarah C. Larsen pp 5583–5587 DOI: 10.1021/jp022671k

A Theoretical Study on the Relationship between Nucleophilicity and Ionization Potentials in Solution Phase R. Contreras, J. Andres, V. S. Safont, P. Campodonico, and J. G. Santos pp 5588–5593 DOI: 10.1021/jp0302865

Molecular Study on the Enantiomeric Relationships of Carvedilol Fragment A, 4-(2-Hydroxypropoxy)carbazol, along with Selected Analogues David R. P. Almeida, Donna M. Gasparro, Luca F. Pisterzi, Ladislaus L. Torday, Andras Varro, Julius Gy. Papp, Botond Penke, and Imre G. Csizmadia pp 5594–5610 DOI: 10.1021/jp030057i Supporting Info

An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen Micah L. Abrams and C. David Sherrill pp 5611–5616 DOI: 10.1021/jp034669e

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures Michael B. Sullivan, Mark A. Iron, Paul C. Redfern, Jan M. L. Martin, Larry A. Curtiss, and Leo Radom pp 5617–5630 DOI: 10.1021/jp034851f

Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion:  Comparison with Their Ebselen Analogues Yukiko Sakimoto and Kimihiko HiraoDjamaladdin G. Musaev pp 5631–5639 DOI: 10.1021/jp035191h Supporting Info

Comment on “On the Evidence Obtained by Exciting 7-Azaindole at 320 nm in 10-2 M Solutions” Pi-Tai Chou, Yi-Ming Cheng, Wei-Shan Yu, and Shih-Chieh Pu pp 5640–5641 DOI: 10.1021/jp022272p

Reply to Comment on “On the Evidence Obtained by Exciting 7-Azaindole at 320 nm in 10-2 M Solutions” J. Catalán p 5642 DOI: 10.1021/jp022609n

Issue 30

Probing the Spectral Diffusion of Vibrational Transitions of OCN- and SCN- in Methanol by Three-Pulse Infrared Photon Echo Spectroscopy Kaoru Ohta, Hiroaki Maekawa, Shinji Saito, and Keisuke Tominaga pp 5643–5649 DOI: 10.1021/jp034362f

Nonlinear Dielectric Relaxation in Solutions of Rodlike Nonpolar Dimers of Mesogenic and Nonmesogenic Carboxylic Acids Przemysław Kdziora and Jan JadżynLouis Hellemans pp 5650–5653 DOI: 10.1021/jp0277560

Gas Phase H/D Exchange of Protonated Arginine Monomers and Dimers Orit Geller and Chava Lifshitz pp 5654–5659 DOI: 10.1021/jp0301958

Spectroscopy and Photophysics of Indoline and Indoline-2-Carboxylic Acid Michael W. Allen, Jay R. Unruh, Brian D. Slaughter, Sarah J. Pyszczynski, Thaddaus R. Hellwig, Tim J. Kamerzell, and Carey K. Johnson pp 5660–5669 DOI: 10.1021/jp027813p

Ab Initio and Density Functional Study of the Electronic Transitions of Indoline and Indoline-2-Carboxylic Acid Brian D. Slaughter, Michael W. Allen, G. H. Lushington, and Carey K. Johnson pp 5670–5680 DOI: 10.1021/jp027814h

Photodissociation of Bidentate Metal Complex Cations−Hydrogen Shift Reactions Haichuan Liu, Julong Sun, and Shihe Yang pp 5681–5691 DOI: 10.1021/jp034757z

Infrared Depletion Spectroscopy of the Hydrogen-Bonded Aniline−Diethylamine (C6H5-NH2···NHC4H10) Complex Produced in Supersonic Jet P. K. Chowdhury pp 5692–5696 DOI: 10.1021/jp034538d

Collision-Assisted Spectroscopy of HCN above the Isomerization Barrier Daniel Lessen, J. Spencer Baskin, Christopher M. Jones, Tian He, and Edwin Carrasquillo-Molina pp 5697–5702 DOI: 10.1021/jp021075n

Finite Temperature Properties of (CO2)n Clusters Hanbin Liu and Kenneth D. Jordan pp 5703–5709 DOI: 10.1021/jp0345295

H Atom Branching Ratios from the Reactions of CH with C2H2, C2H4, C2H6, and neo-C5H12 at Room Temperature and 25 Torr Kenneth McKee, Mark A. Blitz, Kevin J. Hughes, Michael J. Pilling, Hai-Bo Qian, Andrew Taylor, and Paul W. Seakins pp 5710–5716 DOI: 10.1021/jp021613w

A Kinetic and Mechanistic Study of the Reaction of Cl Atoms with Acrolein:  Temperature Dependence for Abstraction Channel Alfonso Aranda, Yolanda Díaz de Mera, Ana Rodríguez, Diana Rodríguez, and Ernesto Martínez pp 5717–5721 DOI: 10.1021/jp027767t

Fenton-like Chemistry in Water:  Oxidation Catalysis by Fe(III) and H2O2 Bernd Ensing, Francesco Buda, and Evert Jan Baerends pp 5722–5731 DOI: 10.1021/jp0267149

Gas-Phase Reactions of OH Radicals with Dimethyl Sulfoxide and Methane Sulfinic Acid Using Turbulent Flow Reactor and Chemical Ionization Mass Spectrometry Alexander Kukui, Dmitri Borissenko, Gérard Laverdet, and Georges Le Bras pp 5732–5742 DOI: 10.1021/jp0276911

Kinetics and Product Study of the OH- and NO2-Initiated Oxidation of 2,4-Hexadiene in the Gas Phase Michael E. Jenkin, Malene Sørensen, Michael D. Hurley, and Timothy J. Wallington pp 5743–5754 DOI: 10.1021/jp034053p

Study of Local Hard−Soft Acid−Base Principle:  Effects of Basis Set, Electron Correlation, and the Electron Partitioning Method K. R. S. Chandrakumar and Sourav Pal pp 5755–5762 DOI: 10.1021/jp027819e

Gas- and Solution-Phase Energetics of the Methyl α- and β-d-Aldopentofuranosides Justin B. Houseknecht, Todd L. Lowary, and Christopher M. Hadad pp 5763–5777 DOI: 10.1021/jp027716w Supporting Info

Theoretical Characterization of Oxoanion, XOmn-, Solvation Donald M. Camaioni, Michel Dupuis, and John Bentley pp 5778–5788 DOI: 10.1021/jp0343537 Supporting Info

Mechanism of Proton Transfer in Short Protonated Oligopeptides. 1. N-Methylacetamide and N2-Acetyl-N1-methylglycinamide Petr Kulhánek, Edward W. Schlag, and Jaroslav Koa pp 5789–5797 DOI: 10.1021/jp027689+ Supporting Info

Theoretical Studies on Isoprene Ozonolysis under Tropospheric Conditions. 1. Reaction of Substituted Carbonyl Oxides with Water P. Aplincourt and J. M. Anglada pp 5798–5811 DOI: 10.1021/jp026868o Supporting Info

Theoretical Studies of the Isoprene Ozonolysis under Tropospheric Conditions. 2. Unimolecular and Water-Assisted Decomposition of the α-Hydroxy Hydroperoxides P. Aplincourt and J. M. Anglada pp 5812–5820 DOI: 10.1021/jp034203w Supporting Info

NMR Studies of Chloroquine−Ferriprotoporphyrin IX Complex Angel C. de Dios, Robert Tycko, Lyann M. B. Ursos, and Paul D. Roepe pp 5821–5825 DOI: 10.1021/jp0342982

Ab Initio Calculation of Conformation and Vibrational Spectrum for the Pyrosulfate Ion Jane D. Dyekjr, Rolf W. Berg, and Helge Johansen pp 5826–5830 DOI: 10.1021/jp0301709

Simultaneous Determination of Ligand-Field Parameters of Isostructural Lanthanide Complexes by Multidimensional Optimization Naoto Ishikawa pp 5831–5835 DOI: 10.1021/jp034433a

Entropy Is the Major Driving Force for Fragmentation of Proteins and Protein−Ligand Complexes in the Gas Phase Julia Laskin and Jean H. Futrell pp 5836–5839 DOI: 10.1021/jp0345093 Supporting Info

Are Four Oxygens Enough to Stabilize the N8 Cube? Dissociation Pathways of Cage Isomers of N8O4 Lana Y. Bruney and Douglas L. Strout pp 5840–5843 DOI: 10.1021/jp034718n

Theoretical Study of the Reaction of HCl with C3H2+:  A Possible Source of Carbon−Chlorine Compounds in Space José R. Redondo, Pilar Redondo, and Antonio Largo pp 5844–5853 DOI: 10.1021/jp034730f

On the Origin of Higher Rotational Barriers in Thioamides than in Amides. Remote Substituent Effects on the Conformational Stability of the Thioamide Group in Thioacetanilides Boris Galabov, Sonia Ilieva, Boriana Hadjieva, and Eli Dinchova pp 5854–5861 DOI: 10.1021/jp034919r Supporting Info

Theoretical Studies of the Reaction Mechanisms of Dimethylsulfide and Dimethylselenide with Peroxynitrite Djamaladdin G. MusaevYurii V. Geletii and Craig L. Hill pp 5862–5873 DOI: 10.1021/jp035144p Supporting Info

The Local HSAB Principle and Bond Dissociation Energy of p-Substituted Phenol María de L. Romero and Francisco Méndez pp 5874–5875 DOI: 10.1021/jp035159n Supporting Info

Comments on “Redox and Acidity Properties of 2,2‘- and 4,4‘-Biphenols and Corresponding Phenoxyl Radicals” H. Pal and T. N. Das pp 5876–5877 DOI: 10.1021/jp022091n

Reply to Comment on “Redox and Acidity Properties of 2,2‘- and 4,4‘-Biphenols and the Corresponding Phenoxyl Radicals” Mats Jonsson, Johan Lind, and Gábor Merényi pp 5878–5879 DOI: 10.1021/jp0223511

Issue 31

Photodissociation of Formaldehyde in Rare Gas (Xe, Kr, Ar, and Ne) Matrixes Kari J. Vaskonen and Henrik M. Kunttu pp 5881–5886 DOI: 10.1021/jp0348676

Solvation Dynamics of Coumarin 480 in TritonX-100 (TX-100) and Bile Salt Mixed Micelles Debdeep Chakrabarty, Partha Hazra, and Nilmoni Sarkar pp 5887–5893 DOI: 10.1021/jp0271458

Heavy Atom Effect on the Charge Recombination Dynamics of Photogenerated Geminate Ion Pairs Olivier Nicolet and Eric Vauthey pp 5894–5902 DOI: 10.1021/jp0276247

Two-Color Pump−Probe Spectroscopies of Two- and Three-Level Systems:  2-Dimensional Line Shapes and Solvation Dynamics Kijeong Kwac and Minhaeng Cho pp 5903–5912 DOI: 10.1021/jp034727w

Photochemical Ring-Opening Reaction in 2(1H)-Pyrimidinones:  A Matrix Isolation Study Leszek Lapinski, Hanna Rostkowska, Artem Khvorostov, Rui Fausto, and Maciej J. Nowak pp 5913–5919 DOI: 10.1021/jp035155i Supporting Info

Resonant Two-Photon Ionization Spectroscopy of Styrene (Methanol)n Clusters, n = 1−9 H. Mahmoud, I. N. Germanenko, Y. Ibrahim, and M. S. El-Shall pp 5920–5932 DOI: 10.1021/jp0301756

Theoretical Study of Styrene (Methanol)n Clusters, n = 1−9. Comparison with Methanol Clusters M. S. El-Shall, D. Wright, Y. Ibrahim, and H. Mahmoud pp 5933–5940 DOI: 10.1021/jp030176y

Dual Fluorescence of Phenyl and Biphenyl Substituted Pyrene Derivatives Wilfried Weigel and Wolfgang RettigMarina DekhtyarClaudia Modrakowski, Matthias Beinhoff, and A. Dieter Schlüter pp 5941–5947 DOI: 10.1021/jp026116u Supporting Info

Ion−Molecule Reactions of Gas-Phase Chromium Oxyanions:  CrxOyHz- + H2O A. K. Gianotto, B. D. M. Hodges, M. T. Benson, P. de B. Harrington, A. D. Appelhans, J. E. Olson, and G. S. Groenewold pp 5948–5955 DOI: 10.1021/jp027083l Supporting Info

Observations of Water Monomers in Supersaturated NaClO4, LiClO4, and Mg(ClO4)2 Droplets Using Raman Spectroscopy Yun-Hong Zhang and Chak K. Chan pp 5956–5962 DOI: 10.1021/jp0271256

Kinetics of the SiH3 + H2O2 and SiH3 + O2 Reactions Justin P. Meyer and John F. Hershberger pp 5963–5967 DOI: 10.1021/jp022262o

Excited States and Intermediate Species of Benzo[e]pyrene Photolyzed in Solution and Adsorbed on Surfaces Silvina Fioressi and Rafael Arce pp 5968–5975 DOI: 10.1021/jp027305f

The Formation and Recombination Kinetics of Positively Charged Poly(phenylene vinylene) Chains in Pulse-Irradiated Dilute Solutions Ferdinand C. Grozema, Romano J. O. M. Hoofman, Luis P. Candeias, Matthijs P. de Haas, John M. Warman, and Laurens D. A. Siebbeles pp 5976–5986 DOI: 10.1021/jp022379c

Spectroscopy of Hydrothermal Reactions 25:  Kinetics of the Decarboxylation of Protein Amino Acids and the Effect of Side Chains on Hydrothermal Stability Jun Li and Thomas B. Brill pp 5987–5992 DOI: 10.1021/jp0224766

Decarboxylation Mechanism of Amino Acids by Density Functional Theory Jun Li and Thomas B. Brill pp 5993–5997 DOI: 10.1021/jp022477y Supporting Info

Reactions of Methyl Viologen Dication (MV2+) with H Atoms in Aqueous Solution:  Mechanism Derived from Pulse Radiolysis Measurements and ab Initio MO Calculations Tomi Nath Das, Tapan K. Ghanty, and Haridas Pal pp 5998–6006 DOI: 10.1021/jp022614r

Density Functional Theory Study on Metal Bis(trifluoromethylsulfonyl)imides:  Electronic Structures, Energies, Catalysis, and Predictions X. Yong Li and Jin Nie pp 6007–6013 DOI: 10.1021/jp022383o

The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels−Alder Reaction between Ethylene and 1,3-Butadiene Slawomir Berski, Juan Andrés, Bernard Silvi, and Luis R. Domingo pp 6014–6024 DOI: 10.1021/jp030272z

Conformational Similarities in Isomerization Dynamics of Clusters Ersin YurtseverAhmet Palazolu and Yaman Arkun pp 6025–6031 DOI: 10.1021/jp035119j

Charged Push−Pull Polyenes in Solution:  Anomalous Solvatochromism and Nonlinear Optical Properties Damien Laage, Ward H. Thompson, Mireille Blanchard-Desce, and James T. Hynes pp 6032–6046 DOI: 10.1021/jp0276597

Electronic Spectroscopy of the AlSb Molecule:  A Theoretical Study Anjan Chattopadhyay and Kalyan Kumar Das pp 6047–6054 DOI: 10.1021/jp034372g

Direct Dynamics Study on the Hydrogen Abstraction Reaction N2H4 + H → N2H3 + H2 Qian Shu Li, Xin Zhang, and Shao Wen Zhang pp 6055–6061 DOI: 10.1021/jp034592u

Ab Initio Study of the Ground and Excited States of Zinc Carbide, ZnC Andromache Tsouloucha, Ioannis S. K. Kerkines, and Aristides Mavridis pp 6062–6072 DOI: 10.1021/jp030319g

Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs Anupama Ranganathan, G. U. Kulkarni, and C. N. R. Rao pp 6073–6081 DOI: 10.1021/jp030465m Supporting Info

What Is the Origin of the Contrathermodynamic Behavior in Methyl Radical Addition to Alkynes versus Alkenes? Rodolfo Gómez-Balderas, Michelle L. Coote, David J. Henry, Hanns Fischer, and Leo Radom pp 6082–6090 DOI: 10.1021/jp035042z Supporting Info

Ab Initio MO Studies on Polysilane Oligomer Radical Anions as Model Molecules of Polysilane Radical Anions Tsukasa Tada and Reiko Yoshimura pp 6091–6098 DOI: 10.1021/jp030559w

A Theoretical Evaluation of the pKa for Twisted Amides Using Density Functional Theory and Dielectric Continuum Methods Jon Iñaki Mujika, Jose M. Mercero, and Xabier Lopez pp 6099–6107 DOI: 10.1021/jp035228y

1,3-Dipolar Cycloaddition of Nitrones to Free and Pt-Bound Nitriles. A Theoretical Study of the Activation Effect, Reactivity, and Mechanism Maxim L. Kuznetsov, Vadim Yu. Kukushkin, Andrei I. Dement'ev, and Armando J. L. Pombeiro pp 6108–6120 DOI: 10.1021/jp035261k

Gas-Phase Chemistry of NHxCly+ Ions. 3. Structure, Stability, and Reactivity of Protonated Trichloramine F. Pepi, A. Ricci, M. Rosi: p 6121 DOI: 10.1021/jp030605s

Issue 32

Dissociation of Methane in Intense Laser Fields Sufan Wang, Xiaoping Tang, Lirong Gao, Mohamed E. Elshakre, and Fanao Kong pp 6123–6129 DOI: 10.1021/jp022243e

Infrared Laser Desorption of Hydroquinone from a Water−Ethanol Liquid Beam Dale E. Otten, Adam J. Trevitt, Benjamin D. Nichols, Gregory F. Metha, and Mark A. Buntine pp 6130–6135 DOI: 10.1021/jp022248b

Infrared Spectra and Structures of the Valyl-Alanine and Alanyl-Valine Zwitterions Isolated in a KBr Matrix Rebecca Jacob and Gad Fischer pp 6136–6143 DOI: 10.1021/jp0226275

Inner-Shell Excitation Spectroscopy of the Peptide Bond:  Comparison of the C 1s, N 1s, and O 1s Spectra of Glycine, Glycyl-Glycine, and Glycyl-Glycyl-Glycine Michelle L. Gordon, Glyn Cooper, Cynthia Morin, Tohru Araki, Cássia C. Turci, Konstantin Kaznatcheev, and Adam P. Hitchcock pp 6144–6159 DOI: 10.1021/jp0344390

Experimental and Theoretical Study of the Secondary Equilibrium Isotope Effect (SEIE) in the Proton Transfer between the Pyridinium-d5 Cation and Pyridine C. Muñoz-Caro and A. NiñoJ. Z. Dávalos, E. Quintanilla, and J. L. Abboud pp 6160–6167 DOI: 10.1021/jp035109i

On the Electronic and Atomic Structures of Small AuN- (N = 4−14) Clusters:  A Photoelectron Spectroscopy and Density-Functional Study Hannu Häkkinen, Bokwon Yoon, and Uzi LandmanXi Li, Hua-Jin Zhai, and Lai-Sheng Wang pp 6168–6175 DOI: 10.1021/jp035437i

Reaction of Criegee Intermediates with Water Vapor - An Additional Source of OH Radicals in Alkene Ozonolysis? Alam S. Hasson, Myeong Y. Chung, Keith T. Kuwata, Amber D. Converse, Debra Krohn, and Suzanne E. Paulson pp 6176–6182 DOI: 10.1021/jp0346007

Gas-Phase Hydrolysis of SOCl2 at 297 and 309 K:  Implications for Its Atmospheric Fate Timothy J. Johnson, Robert S. Disselkamp, Yin-Fong Su, Robert J. Fellows, Michael L. Alexander, and Crystal J. Driver pp 6183–6190 DOI: 10.1021/jp022090v

Method for Measuring Carbon Kinetic Isotope Effects of Gas-Phase Reactions of Light Hydrocarbons with the Hydroxyl Radical Rebecca S. Anderson, Eva Czuba, Darrell Ernst, Lin Huang, Alexandra E. Thompson, and Jochen Rudolph pp 6191–6199 DOI: 10.1021/jp034256d

Hydroxycarbonyl Products of the Reactions of Selected Diols with the OH Radical Heidi L. Bethel, Roger Atkinson, and Janet Arey pp 6200–6205 DOI: 10.1021/jp027693l

Temperature and Molecular Size Dependence of the High-Pressure Limit Bryan M. Wong, David M. Matheu, and William H. Green, Jr. pp 6206–6211 DOI: 10.1021/jp034165g Supporting Info

Surface Studies of Chromate Binding to Fused Quartz/Water Interfaces Amanda L. Mifflin, Katie A. Gerth, Brian M. Weiss, and Franz M. Geiger pp 6212–6217 DOI: 10.1021/jp034308z

Charge Transfer Kinetics in Fullerene−Oligomer−Fullerene Triads Containing Alkylpyrrole Units Edwin H. A. Beckers, Paul A. van Hal, Anantharaman Dhanabalan, Stefan C. J. Meskers, Joop Knol, J. C. Hummelen, and René A. J. Janssen pp 6218–6224 DOI: 10.1021/jp035402i

Topological Study of the Effect of the Isomorphic Substitution of Silicon by Aluminum on the Zeolite Structure and Its Interaction with Methane N. B. OkulikR. Pis Diez and A. H. Jubert pp 6225–6230 DOI: 10.1021/jp027399t

Direct ab Initio Dynamics Study on the Hydrogen Abstraction Reaction of CH3CCl3 + OH → CH2CCl3 + H2O Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun pp 6231–6235 DOI: 10.1021/jp034019a

G2(MP2) Characterization of Conformational Preferences in 2-Substituted Ethanols (XCH2CH2OH) and Related Systems Carl Trindle, Pamela Crum, and Kevin Douglass pp 6236–6242 DOI: 10.1021/jp034598j Supporting Info

Structural Properties of 1-Octanol/n-Octane Mixtures Studied by Brillouin Scattering Paola Sassi, Agnese Marcelli, Marco Paolantoni, Assunta Morresi, and Rosario Sergio Cataliotti pp 6243–6248 DOI: 10.1021/jp0276606

Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs René Wintjens, Christophe Biot, Marianne Rooman, and Jacky Liévin pp 6249–6258 DOI: 10.1021/jp034103q

An ab Initio Study of the Silicon−Oxygen−Sulfur Oligomers (SiOS)n (n ≤ 6) Thomas Krüger pp 6259–6263 DOI: 10.1021/jp034104i Supporting Info

Conformational Behavior and Magnetic Properties of a Nitroxide Amino Acid Derivative in Vacuo and in Aqueous Solution Maddalena D'Amore, Roberto Improta, and Vincenzo Barone pp 6264–6269 DOI: 10.1021/jp030188j

Entropy Displacement and Information Distance Analysis of Electron Distributions in Molecules and Their Hirshfeld Atoms Roman F. Nalewajski and Elżbieta Broniatowska pp 6270–6280 DOI: 10.1021/jp030208h

Fluorine Hyperfine Splittings in the Electron Spin Resonance (ESR) Spectra of Aromatic Radicals. An Experimental and Theoretical Investigation Anton R. Rakitin, David Yff, and Charles Trapp pp 6281–6292 DOI: 10.1021/jp030229b

Experimental and Theoretical Studies of Acid−Base Equilibria of Substituted 4-Nitropyridine N-Oxides Joanna Berdys, Mariusz Makowski, Monika Makowska, Aniela Puszko, and Lech Chmurzyński pp 6293–6300 DOI: 10.1021/jp030242w

Strong Experimental Evidence of C - H···O Hydrogen Bonds in Cyclopentanone:  The Splitting of the ν(C=O) Mode Revisited Pedro D. Vaz and Paulo J. A. Ribeiro-Claro pp 6301–6305 DOI: 10.1021/jp034568g

Ab Initio Study of the Interaction Hyperpolarizabilities of HCN−HF and HNC−HF Complexes Ru-Jiao Li, Zhi-Ru Li, Di Wu, Xi-Yun Hao, Bing-Qiang Wang, and Chia-Chung Sun pp 6306–6310 DOI: 10.1021/jp034878z

Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals and Their Anions Brian N. Papas, Suyun Wang, Nathan J. DeYonker, Henry L. Woodcock, and Henry F. Schaefer, III pp 6311–6316 DOI: 10.1021/jp030494x

Theoretical Study of Small MgCn, MgCn+, and MgCn- Cyclic Clusters Pilar Redondo, Carmen Barrientos, Alvaro Cimas, and Antonio Largo pp 6317–6325 DOI: 10.1021/jp035352h

Phosphorus(V) Porphyrin−Azoarene Conjugates:  Synthesis, Spectroscopy, cis−trans Isomerization, and Photoswitching Function D. Raghunath Reddy and Bhaskar G. Maiya pp 6326–6333 DOI: 10.1021/jp026991f

Evidence of Ground-State Proton-Transfer Reaction of 3-Hydroxyflavone in Neutral Alcoholic Solvents Prasun K. Mandal and Anunay Samanta pp 6334–6339 DOI: 10.1021/jp027613d

Issue 33

Photophysical Properties of 3,3‘-Diethylthiacarbocyanine Iodide in Binary Mixtures N. Kh. Petrov, M. N. Gulakov, M. V. Alfimov, G. Busse, B. Frederichs, and S. Techert pp 6341–6344 DOI: 10.1021/jp0345654

Structure and Dynamics of Bis(triphenylphosphine)-3,6-di-tert-butyl-o-semiquinone Radical Anion Complexes of Ag+ and Cu+ Rakhim R. Rakhimov, Tamika N. Hawkins, Jimmy S. Hwang, Alexander I. Prokof'ev, and Aleksey I. Aleksandrov pp 6345–6350 DOI: 10.1021/jp030315b

Conformational Behavior of Cyanoacetic Acid:  A Combined Matrix Isolation Fourier Transform Infrared Spectroscopy and Theoretical Study Igor D. Reva, Stepan G. Stepanian, Ludwik Adamowicz, and Rui Fausto pp 6351–6359 DOI: 10.1021/jp034259q Supporting Info

A Theoretical Study on the Reactions of Hg with Halogens:  Atmospheric Implications Alexei F. Khalizov, Balakrishnan Viswanathan, Pascal Larregaray, and Parisa A. Ariya pp 6360–6365 DOI: 10.1021/jp0350722

Importance of the Reference Spectrum on Generalized Two-Dimensional Correlation Spectroscopy:  Relation between Intensity Variations and Synchronism Thierry Lefèvre and Michel Pézolet pp 6366–6372 DOI: 10.1021/jp027795b

Proton-Transfer Processes in Thiourea:  UV Induced Thione → Thiol Reaction and Ground State Thiol → Thione Tunneling Hanna Rostkowska, Leszek Lapinski, Artem Khvorostov, and Maciej J. Nowak pp 6373–6380 DOI: 10.1021/jp034684j Supporting Info

Temperature and Pressure Dependence Study of the Reaction of IO Radicals with Dimethyl Sulfide by Cavity Ring-Down Laser Spectroscopy Yukio Nakano, Shinichi Enami, Shinji Nakamichi, Simone Aloisio, Satoshi Hashimoto, and Masahiro Kawasaki pp 6381–6387 DOI: 10.1021/jp0345147

Uptake of Gas-Phase Species by 1-Octanol. 1. Uptake of α-Pinene, γ-Terpinene, p-Cymene, and 2-Methyl-2-hexanol as a Function of Relative Humidity and Temperature H. Z. Zhang, Y. Q. Li, J. R. Xia, and P. DavidovitsL. R. Williams, J. T. Jayne, C. E. Kolb, and D. R. Worsnop pp 6388–6397 DOI: 10.1021/jp0342529

Uptake of Gas-Phase Species by 1-Octanol. 2. Uptake of Hydrogen Halides and Acetic Acid as a Function of Relative Humidity and Temperature H. Z. Zhang, Y. Q. Li, and P. DavidovitsL. R. Williams, J. T. Jayne, C. E. Kolb, and D. R. Worsnop pp 6398–6407 DOI: 10.1021/jp034254t

Theoretical Study of the Alkoxy Radicals Derived from Isoprene:  Pressure- and Temperature-Dependent Decomposition Rates Jiho Park, Joseph C. Stephens, Renyi Zhang, and Simon W. North pp 6408–6414 DOI: 10.1021/jp0303321 Supporting Info

Ultrasonic Relaxation Due to Complexation Reaction between β-Cyclodextrin and Alkylammonium Ions Sadakatsu Nishikawa, Kyohei Yamaguchi, and Takanori Fukahori pp 6415–6418 DOI: 10.1021/jp022589p

Conformational Study of Glycine Amide Using Density Functional Theory Ping Li, Yuxiang Bu, and Hongqi Ai pp 6419–6428 DOI: 10.1021/jp034886f

Electronegativity, Resonance, and Steric Effects and the Structure of Monosubstituted Benzene Rings:  An ab Initio MO Study Anna Rita CampanelliAldo Domenicano and Fabio Ramondo pp 6429–6440 DOI: 10.1021/jp030031r

Cooperative Hydrogen-Bonding in Adenine−Thymine and Guanine−Cytosine Base Pairs. Density Functional Theory and Møller−Plesset Molecular Orbital Study Amparo Asensio, Nadya Kobko, and J. J. Dannenberg pp 6441–6443 DOI: 10.1021/jp0344646

Theoretical Study of the Initial Decomposition Process of the Energetic Material Urea Nitrate Yuji Kohno, Osamu Takahashi, Reiko I. Hiyoshi, Jun Nakamura, and Ko Saito pp 6444–6450 DOI: 10.1021/jp026559y

Structure, Intramolecular Rotation Barrier, and Thermochemical Properties of Hydroxycyclohexadienyl Radical Chiung-Chu Chen, Tsan H. Lay, and Joseph W. Bozzelli pp 6451–6456 DOI: 10.1021/jp030298q

Dehydrogenation and Other Non-radiative Relaxation Processes in Gas-Phase Metal−DNA Base Complexes David B. Pedersen, Marek Z. Zgierski, and Benoit Simard pp 6457–6463 DOI: 10.1021/jp034804n

Stabilization of an Unusual Tautomer of Guanine:  Photoionization of Al−Guanine and Al−Guanine−(NH3)n David B. Pedersen and Benoit SimardAna Martinez and Anastassiia Moussatova pp 6464–6469 DOI: 10.1021/jp0348070

Analysis of Aromatic Delocalization:  Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts Thomas Heine, Paul v. Ragué Schleyer, Clémence Corminboeuf, Gotthard Seifert, Roman Reviakine, and Jacques Weber pp 6470–6475 DOI: 10.1021/jp035163z Supporting Info

Ab Initio and DFT Study of All Mono-, Di-, Tri-, and Tetrafluoropyrroles and Their Cations:  Predicting Structural, Spectroscopic, Electropolymerization, and Electrochemical Properties Hassan Sabzyan and Abdollah Omrani pp 6476–6482 DOI: 10.1021/jp034155f

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory Joseph M. Brom, Brian J. Schmitz, Jason D. Thompson, Christopher J. Cramer, and Donald G. Truhlar pp 6483–6488 DOI: 10.1021/jp0301002

The Electronic Spectra of CH2XOH (X = F, Cl, Br):  A Comparative Study Melanie Schnell, Max Mühlhäuser, Antonija Lesar, and Sigrid D. Peyerimhoff pp 6489–6494 DOI: 10.1021/jp030466e

Is the Hyperpolarizability of Cu2 Negative? A Study of Basis Set and Electron Correlation Effects George Maroulis pp 6495–6499 DOI: 10.1021/jp0352128

Matrix Isolation and Theoretical Study of the Photochemical Reaction of PH3 with OVCl3 and CrCl2O2 David A. Kayser and Bruce S. Ault pp 6500–6505 DOI: 10.1021/jp022692e

Intramolecular Interactions in Diiodonaphthalenes Igor Novak, Huiming Jiang, andBranka Kova: p 6506 DOI: 10.1021/jp030865+

Issue 34

Does IVR Take Place Prior to Peptide Ion Dissociation? Yongjun Hu, Boaz Hadas, Mandy Davidovitz, Bülent Balta, and Chava Lifshitz pp 6507–6514 DOI: 10.1021/jp030275b

Energy Releasing and Conformational Dynamics of Stilbene Dendrimers upon Photoisomerization Hiroshi Tatewaki, Takuo Mizutani, Junpei Hayakawa, Tatsuo Arai, and Masahide Terazima pp 6515–6521 DOI: 10.1021/jp034785h

Single-Molecule Spectroscopy of Intramolecular Electron Transfer in Donor-Bridge-Acceptor Systems Ruchuan Liu, Michael W. Holman, Ling Zang, and David M. Adams pp 6522–6526 DOI: 10.1021/jp034239o Supporting Info

Infrared Signatures of a Water Molecule Attached to Triatomic Domains of Molecular Anions:  Evolution of the H-bonding Configuration with Domain Length William H. Robertson, Erica A. Price, J. Mathias Weber, Joong-Won Shin, Gary H. Weddle, and Mark A. Johnson pp 6527–6532 DOI: 10.1021/jp030474v

Excited States of Bromine-Substituted Distyrylbenzenes:  Models for Conjugated Polymer Emission Ananda M. Sarker, Yuji Kaneko, Paul M. Lahti, and Frank E. Karasz pp 6533–6537 DOI: 10.1021/jp030041s Supporting Info

Infrared Spectra and Quantum-Chemical Studies of Disilylmethanes Donald C. McKean pp 6538–6549 DOI: 10.1021/jp030178i Supporting Info

Methyl Substitution in Hydrocarbon Discharge Chemistry:  Diagnosis by Laser Spectroscopy T. W. Schmidt, H. Ding, A. E. Boguslavskiy, T. Pino, and J. P. Maier pp 6550–6553 DOI: 10.1021/jp0349583 Supporting Info

Vibronic Spectrum of the Jet-Cooled 2,6-Dimethylbenzyl Radical in a Corona Excitation Sang Kuk Lee, Byoung Uk Ahn, and Sang Kyu Lee pp 6554–6557 DOI: 10.1021/jp0350215 Supporting Info

Kinetics of the CCl3 + CH3 Radical−Radical Reaction Vadim D. Knyazev, Irene R. Slagle, and Mikhail G. Bryukov pp 6558–6564 DOI: 10.1021/jp027335i

Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane Mikhail G. Bryukov, Irene R. Slagle, and Vadim D. Knyazev pp 6565–6573 DOI: 10.1021/jp0275138

Kinetics of the Unimolecular Decomposition of the C2Cl3 Radical Mikhail G. Bryukov, Sofya A. Kostina, and Vadim D. Knyazev pp 6574–6579 DOI: 10.1021/jp034205g Supporting Info

Ionization and Fragmentation of Some Chlorinated Compounds and Dibenzo-p-dioxin with an Intense Femtosecond Laser Pulse at 800 nm Hideo Harada, Michinori Tanaka, Masanao Murakami, Seiji Shimizu, Tomoyuki Yatsuhashi, Nobuaki Nakashima, Shuji Sakabe, Yasukazu Izawa, Sachiko Tojo, and Tetsuro Majima pp 6580–6586 DOI: 10.1021/jp022626c

Solvated Electron Pairing with Earth Alkaline Metals in THF 2 - Reactivity of the (MgII, es-) Pair with Aromatic and Halogenated Hydrocarbon Compounds F. Renou, P. Pernot, J. Bonin, I. Lampre, and M. Mostafavi pp 6587–6593 DOI: 10.1021/jp034290s

Phase Transitions of Malonic and Oxalic Acid Aerosols Christine F. Braban, Matthew F. Carroll, Sarah A. Styler, and Jonathan P. D. Abbatt pp 6594–6602 DOI: 10.1021/jp034483f

Rate Constants for the Gas-Phase Reactions of Methylphenanthrenes with OH as a Function of Temperature Woojin Lee, Philip S. Stevens, and Ronald A. Hites pp 6603–6608 DOI: 10.1021/jp034159k

New Boron Nitride B24N24 Nanotube Hai-Shun Wu, Xiao-Hong Xu, Fu-Qiang Zhang, and Haijun Jiao pp 6609–6612 DOI: 10.1021/jp035279v Supporting Info

A Comparative Investigation of Structure and Bonding in Mo and W [TeM6O24]6- and [PM12O40]3- Heteropolyanions Adam J. Bridgeman and Germán Cavigliasso pp 6613–6621 DOI: 10.1021/jp0353441

Diffraction Signals of Aligned Molecules in the Gas Phase:  Tetrazine in Intense Laser Fields Seol Ryu, Richard M. Stratt, and Peter M. Weber pp 6622–6629 DOI: 10.1021/jp0304632

Combining Microsolvation and Polarizable Continuum Studies:  New Insights in the Rotation Mechanism of Amides in Water Clarissa O. da Silva, Benedetta Mennucci, and Thom Vreven pp 6630–6637 DOI: 10.1021/jp0346918

On the Existence of FN5, a Theoretical and Experimental Study Heather M. Netzloff and Mark S. GordonKarl Christe, William W. Wilson, Ashwani Vij, Vandana Vij, and Jerry A. Boatz pp 6638–6647 DOI: 10.1021/jp030157o

Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen Stefan Fau and Rodney J. Bartlett pp 6648–6655 DOI: 10.1021/jp0276294

Benchmark Study of Isotropic Hyperfine Coupling Constants for Hydrogen:  Influence of Geometry, Correlation Method, and Basis Set Afaf R. Al Derzi, Stefan Fau, and Rodney J. Bartlett pp 6656–6667 DOI: 10.1021/jp0276348 Supporting Info

Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis Ralf Wesendrup, Jon K. Laerdahl, Robert N. Compton, and Peter Schwerdtfeger pp 6668–6673 DOI: 10.1021/jp022568v

Search for Electroweak Interactions in Amino Acid Crystals. II. The Salam Hypothesis Rodney Sullivan, Marek Pyda, J. Pak, Bernard Wunderlich, James R. Thompson, Richard Pagni, Hongjun Pan, Craig Barnes, Peter Schwerdtfeger, and Robert Compton pp 6674–6680 DOI: 10.1021/jp0225673

Theoretical Study of the Insertion Reactions of Zr+ into HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4 Chaojie Wang, Xin Xu, Zhiji Cao, Song Ye, and Qianer Zhang pp 6681–6687 DOI: 10.1021/jp034118o Supporting Info

Cooperativity in Amide Hydrogen Bonding Chains. A Comparison between Vibrational Coupling through Hydrogen Bonds and Covalent Bonds. Implications for Peptide Vibrational Spectra Nadya Kobko and J. J. Dannenberg pp 6688–6697 DOI: 10.1021/jp0345497

Group Additivity vs Ab Initio Ilie Fishtik and Ravindra Datta pp 6698–6707 DOI: 10.1021/jp035080i

Metal Insertion Route of the Ni + CO2 → NiO + CO Reaction Yacine Hannachi and Joëlle MascettiAndrás Stirling and Imre Pápai pp 6708–6713 DOI: 10.1021/jp0351324

Gauche/Trans Equilibria of 2,2‘-Bi-1,3-dioxanyl, 2,2‘-Dimethyl-2,2‘-bi-1,3-dioxanyl, 2,2‘-Bi-1,3-dithianyl, and 2,2‘-Dimethyl-2,2‘-bi-1,3-dithianyl in Different Media. Theory and Experiment Wang Chen, Yulin Lam, Ming Wah Wong, Hsing Hua Huang, and Eping Liang pp 6714–6719 DOI: 10.1021/jp035300s Supporting Info

Effects of Basis Set Choice upon the Atomization Energy of the Second-Row Compounds SO2, CCl, and ClO2 for B3LYP and B3PW91 Nick X. Wang and Angela K. Wilson pp 6720–6724 DOI: 10.1021/jp0353791

UV Photolysis of 1,4-Diaminobenzene in a Low-Temperature Argon Matrix to 2,5-Cyclohexadiene-1,4-diimine via 4-Aminoanilino Radical Nobuyuki Akai, Satoshi Kudoh, and Munetaka Nakata pp 6725–6730 DOI: 10.1021/jp022694z

First Identification of an Aliphatic cis-α,β-Dinitroso Compound:  A Combined Experimental and Quantum Chemical Study Hans-Jörg Himmel, Serge Konrad, Willy Friedrichsen, and Guntram Rauhut pp 6731–6737 DOI: 10.1021/jp0341117

Publications of Michael Kasha p 6738 DOI: 10.1021/jp030722n

Issue 35

Geometric Phase Effects in Chemical Reaction Dynamics and Molecular Spectra Brian K. Kendrick pp 6739–6756 DOI: 10.1021/jp021865x

Intramolecular Electron Transfer in a Covalently Linked Mutated Azurin Dimer Ole Farver, Gerard W. Canters, Irene van Amsterdam, and Israel Pecht pp 6757–6760 DOI: 10.1021/jp0357018

Chemical and Electronic Branching Ratios in the Chemiluminescent Reactions of Hyperthermal Ca(3P) Atoms with CF2Cl2 and CF2=CCl2 Gustavo A. Pino, Carlos A. Rinaldi, and Juan C. Ferrero pp 6761–6769 DOI: 10.1021/jp026928q

Photoblinking of Rhodamine 6G in Poly(vinyl alcohol):  Radical Dark State Formed through the Triplet Rob Zondervan, Florian Kulzer, Sergei B. Orlinskii, and Michel Orrit pp 6770–6776 DOI: 10.1021/jp034723r

Gas-Phase Photoemission Investigation of Diethynylthiophene:  Experiment and Theory Giovanni Polzonetti, Giorgio Contini, Vincenzo Carravetta, Claudio Lo Sterzo, Antonella Ricci, Angelica Ferri, Stefano Stranges, and Monica de Simone pp 6777–6784 DOI: 10.1021/jp021777c

van der Waals Complex and Solvatochromism Studies of Substituted Benzenes and Naphthalenes Shuo Jiang and Donald H. Levy pp 6785–6791 DOI: 10.1021/jp034357b

An Ab Initio Quantum Chemical and Kinetic Study of the NNH + O Reaction Potential Energy Surface:  How Important Is This Route to NO in Combustion? Naomi L. Haworth, John C. Mackie, and George B. Bacskay pp 6792–6803 DOI: 10.1021/jp034421p Supporting Info

Kinetics of the Self-Reaction of C2H5 Radicals Eugene V. Shafir, Irene R. Slagle, and Vadim D. Knyazev pp 6804–6813 DOI: 10.1021/jp034876e

Synergism of Catalysis and Reaction Center Rehybridization. A Novel Mode of Catalysis in the Hydrolysis of Carbon Dioxide Michael Lewis and Rainer Glaser pp 6814–6818 DOI: 10.1021/jp034764n

Comparison of Gas-Phase and Solution-Phase Reactions of Dimethyl Sulfide and 2-(Methylthio)ethanol with Hydroxyl Radical Michael L. McKee pp 6819–6827 DOI: 10.1021/jp034704h Supporting Info

A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds:  Implications for Enzymatic Catalysis G. Roos, S. Loverix, F. De Proft, L. Wyns, and P. Geerlings pp 6828–6836 DOI: 10.1021/jp034376l Supporting Info

Local Softness versus Local Density of States as Reactivity Index Loc Thanh Nguyen, Frank De Proft, Montserrat Cases Amat, Gregory Van Lier, Patrick W. Fowler, and Paul Geerlings pp 6837–6842 DOI: 10.1021/jp0343887 Supporting Info

Influence of Electrostatic Environment on the Vibrational Frequencies of Proteins Tim M. Watson and Jonathan D. Hirst pp 6843–6849 DOI: 10.1021/jp0344500 Supporting Info

Matrix Isolation Infrared and ab Initio Study of Formic Acid−Acetylene Interaction:  Example of H···π and C−H···O Interaction Lisa George, Elsa Sanchez-García, and Wolfram Sander pp 6850–6858 DOI: 10.1021/jp034158s

Theoretical Study on Structures and Stability of SiC2S Isomers Guang-hui Chen, Yi-hong Ding, Xu-ri Huang, Ze-sheng Li, and Chia-chung Sun pp 6859–6868 DOI: 10.1021/jp034210k

Direct Evidence of Orbital Mixing between Water and Solvated Transition-Metal Ions:  An Oxygen 1s XAS and DFT Study of Aqueous Systems Lars-Åke Näslund, Matteo Cavalleri, Hirohito Ogasawara, Anders Nilsson, Lars G. M. Pettersson, Philippe Wernet, David C. Edwards, Magnus Sandström, and Satish Myneni pp 6869–6876 DOI: 10.1021/jp034296h

A CASPT2 Investigation of the Ground and First Excited Singlet States of Fluoroiodocarbene Jean M. Standard and Robert W. Quandt pp 6877–6881 DOI: 10.1021/jp030496h

Classical versus Nonclassical Covalent Bonding between the Metal Hydride Radicals MH and M‘Hj (MH = HBe, HMg, HCa; M‘Hj = Li, BeH, BH2, Na, MgH, AlH2, K, CaH, GaH2) Eric Magnusson and Simon Petrie pp 6882–6890 DOI: 10.1021/jp0351526

Gas-Phase Potassium Binding Energies of MALDI Matrices:  An Experimental and Theoretical Study Juan Zhang, Evgueniya Dyachokva, Tae-Kyu Ha, Richard Knochenmuss, and Renato Zenobi pp 6891–6900 DOI: 10.1021/jp0301204 Supporting Info

Issue 36

Preferential Stabilization of Different Isomers of Weakly Bound Complexes David S. Boucher, Matthew D. Bradke, Joshua P. Darr, and Richard A. Loomis pp 6901–6904 DOI: 10.1021/jp035284z

Intramolecular Interaction between Nitroxide Radical and Photoexcited Benzophenone Triplet Linked to Peptide Templates E. Sartori, A. Toffoletti, F. Rastrelli, C. Corvaja, A. Bettio, F. Formaggio, S. Oancea, and C. Toniolo pp 6905–6912 DOI: 10.1021/jp0345203

Delayed Fluorescence Due to Annihilation of Triplets Produced in Recombination of Photo-Generated Ions G. Angulo, G. Grampp, A. A. Neufeld, and A. I. Burshtein pp 6913–6919 DOI: 10.1021/jp0342475

Probing Förster Type Energy Pathways in a First Generation Rigid Dendrimer Bearing Two Perylene Imide Chromophores Tom Vosch, Mircea Cotlet, Johan Hofkens, Koen Van Der Biest, Marc Lor, Kenneth Weston, Philip Tinnefeld, Markus Sauer, Loredana Latterini, Klaus Müllen, and Frans C. De Schryver pp 6920–6931 DOI: 10.1021/jp034906d

The Effect of High Pressure on the Twisted Intramolecular Charge Transfer of 2-(4-Dimethylaminonaphthalen-1-ylmethylene) Malononitrile A. Zhu, B. Wang, J. O. White, and H. G. Drickamer pp 6932–6935 DOI: 10.1021/jp022307l

Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations W. C. Lu, C. Z. Wang, V. Nguyen, M. W. Schmidt, M. S. Gordon, and K. M. Ho pp 6936–6943 DOI: 10.1021/jp027860h

Ultraviolet Absorption Spectrum of Cyclic S2O in Solid Ar Wen-Jui LoYu-Jong Wu and Yuan-Pern Lee pp 6944–6947 DOI: 10.1021/jp034563j

Multiphoton Ionization Spectroscopy of AlArN Clusters J. M. Spotts, C.-K. Wong, M. S. Johnson, and M. OkumuraJ. A. Boatz, R. J. Hinde, J. A. Sheehy, and P. W. Langhoff pp 6948–6965 DOI: 10.1021/jp030399o

Kinetics and Mechanism of the Decomposition of Chlorous Acid Attila K. Horváth, István Nagypál, Gábor Peintler, Irving R. Epstein, and Kenneth Kustin pp 6966–6973 DOI: 10.1021/jp027411h Supporting Info

Cavity Ringdown Spectroscopy of cis-cis HOONO and the HOONO/HONO2 Branching Ratio in the Reaction OH + NO2 + M Brian D. Bean, Andrew K. Mollner, Sergey A. Nizkorodov, Gautham Nair, and Mitchio OkumuraStanley P. SanderKirk A. PetersonJoseph S. Francisco pp 6974–6985 DOI: 10.1021/jp034407c

A Combined Quantum Chemistry and RRKM Calculation Predicts the O(1D) + C2H6 Reaction Can Produce Water Molecule in a Collision-Free Crossed Molecular Beam Environment Ying-Chieh Sun, I-Ting Wang, Thanh Lam Nguyen, Hsiu-Feng Lu, Xueming Yang, and Alexander M. Mebel pp 6986–6994 DOI: 10.1021/jp027439t

Theoretical Analysis of the Excited States in Maleimide Teresa Climent, Remedios González-Luque, and Manuela Merchán pp 6995–7003 DOI: 10.1021/jp0225572

Theoretical Study of Reaction Mechanisms for NCX (X = O, S) + C2H2 Hsin-Tsung Chen and Jia-Jen Ho pp 7004–7012 DOI: 10.1021/jp022613z

Electron Affinities, Ionization Energies, and Fragmentation Energies of Fen Clusters (n = 2−6):  A Density Functional Theory Study Gennady L. Gutsev and Charles W. Bauschlicher, Jr. pp 7013–7023 DOI: 10.1021/jp030288p

Spectroscopy and Thermodynamics of KO+ Edmond P. F. Lee and Timothy G. Wright pp 7024–7026 DOI: 10.1021/jp034805f

Local MP2-Based Method for Estimation of Intermolecular Interactions in Aromatic Molecules. Benzene, Naphthalene, and Pyrimidine Dimers. A Comparison with Canonical MP2 Method Abraham Reyes, Mikhail A. Tlenkopatchev, Lioudmila Fomina, Patricia Guadarrama, and Sergei Fomine pp 7027–7031 DOI: 10.1021/jp034810j

Computational Characterization of Sulfur−Oxygen Three-Electron-Bonded Radicals in Methionine and Methionine-Containing Peptides:  Important Intermediates in One-Electron Oxidation Processes Dariusz Pogocki, Katarzyna Serdiuk, and Christian Schöneich pp 7032–7042 DOI: 10.1021/jp034811b Supporting Info

Analysis of the Transmission Mechanism of NMR Spin−Spin Coupling Constants Using Fermi Contact Spin Density Distribution, Partial Spin Polarization, and Orbital Currents:  XHn Molecules Anan Wu, Jürgen Gräfenstein, and Dieter Cremer pp 7043–7056 DOI: 10.1021/jp030541l

Computational Study of the Protonation of AlXH2 and AlX2H (X = F, Cl, and Br). Structures of AlXH3+ and AlX2H2+ and Their Dihydrogen Complexes AlXH5+ and AlX2H4+ A. El Firdoussi and A. BoutalibM. Solimannejad pp 7057–7061 DOI: 10.1021/jp035175k

Hydrogen-Bonding Interactions in Selected Super-molecular Systems:  Electron Density Point of View Tapan K. Ghanty and Swapan K. Ghosh pp 7062–7067 DOI: 10.1021/jp035208w

Variation of the Electrophilicity Index along the Reaction Path Eduardo ChamorroPratim K. ChattarajPatricio Fuentealba pp 7068–7072 DOI: 10.1021/jp035435y Supporting Info

Issue 37

A Tribute to Donald J. Kouri pp 7073–7075 DOI: 10.1021/jp030606k

To My Colleagues p 7076 DOI: 10.1021/jp030823l

Curriculum Vitae of Donald J. Kouri pp 7077–7078 DOI: 10.1021/jp030888o

List of Colleagues of Donald J. Kouri p 7079 DOI: 10.1021/jp030847s

Recent Publications of Donald J. Kouri pp 7080–7083 DOI: 10.1021/jp0308460

Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane Monika Sobczyk, Piotr Skurski, and Jack Simons pp 7084–7091 DOI: 10.1021/jp0222999

Excitation Transfer in Aggregated and Linearly Confined Poly(p-phenylene vinylene) Chains Gil C. Claudio and Eric R. Bittner pp 7092–7100 DOI: 10.1021/jp027746z

On the Isotope Effect in F + HD Reaction at Ultracold Temperatures N. BalakrishnanA. Dalgarno pp 7101–7105 DOI: 10.1021/jp022654v

Quantum Dynamics Study of Torsional Excitation of Glycine in Collision with Hydrogen Atom on ab Initio Potential Energy Surface Da W. Zhang, Ming L. Wang, and J. Z. H. Zhang pp 7106–7111 DOI: 10.1021/jp0300290

Systematic Improvement of Initial Value Representations of the Semiclassical Propagator Eli PollakJiushu Shao pp 7112–7117 DOI: 10.1021/jp030098e

Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces:  Illustrative Approaches and Applications Gia G. Maisuradze and Donald L. Thompson pp 7118–7124 DOI: 10.1021/jp030144a

Bound and Quasibound States of He2H+ and He2D+  Aditya Narayan Panda and N. Sathyamurthy pp 7125–7131 DOI: 10.1021/jp0301296

A Quantum Dynamics Study of D2 + OH → DOH + D on the WSLFH Potential Energy Function Paolo DefazioStephen K. Gray pp 7132–7137 DOI: 10.1021/jp030190a

A 1+1 Ionization Scheme for Sensitive Detection of the OH Radical Chris McRaven, Janis Alnis, Brendan Furneaux, and Neil Shafer-Ray pp 7138–7141 DOI: 10.1021/jp0344545

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+ Xinchuan Huang, Hyung Min Cho, Stuart Carter, Lars Ojamäe, Joel M. Bowman, and Sherwin J. Singer pp 7142–7151 DOI: 10.1021/jp035081a

Quantum Scattering with Energy-Filtered Plane Wave Packets:  Visualizing the F + HD “Ridge” Mechanism Stuart C. Althorpe pp 7152–7160 DOI: 10.1021/jp0303671

Theoretical Studies of the O(3P) + Ethane Reaction Diego Troya, Ronald Z. Pascual, Donna J. Garton, Timothy K. Minton, and George C. Schatz pp 7161–7169 DOI: 10.1021/jp034028j

Phase-Modulus Relations for a Reflected Particle A. Yahalom and R. Englman pp 7170–7174 DOI: 10.1021/jp034185i

Computing Energy Levels by Inversion of Imaginary-Time Cross-Correlation Functions Arne Lüchow, Daniel Neuhauser, Jaejin Ka, Roi Baer, Jianhan Chen, and Vladimir A. Mandelshtam pp 7175–7180 DOI: 10.1021/jp034381p

Non-Hermitian Quantum Mechanics for High-Order Harmonic Generation Spectra Nimrod Moiseyev and Manfred Lein pp 7181–7188 DOI: 10.1021/jp034390y

The Electronic Non-Adiabatic Coupling Matrix:  A Numerical Study of the Curl Condition and the Quantization Condition Employing the Mathieu Equation T. Verteśi, Á. Vibók, G. J. Halász, A. Yahalom, R. Englman, and M. Baer pp 7189–7196 DOI: 10.1021/jp030214d

Full-Dimensional Wave Packet Studies of Collisional Vibrational Relaxation of Both p- and o-H2 Shi Ying Lin and Hua Guo pp 7197–7203 DOI: 10.1021/jp0302156

Fourier Grid Hamiltonian Method for Solving the Vibrational Schrödinger Equation in Internal Coordinates:  Theory and Test Applications Jernej StareGabriel G. Balint-Kurti pp 7204–7214 DOI: 10.1021/jp034440z

Time-Dependent Wave Packet Study of the O + O2 (v = 0, j = 0) Exchange Reaction Ka-Lo Yeh, Daiqian Xie, and Dong H. ZhangSoo-Y LeeReinhard Schinke pp 7215–7219 DOI: 10.1021/jp034471u

Multiple-Configuration Quantum/Classical Studies of the Photodissociation Dynamics of H2O Feng Chen and Anne B. McCoy pp 7220–7229 DOI: 10.1021/jp034498d

Inverse Scattering Theory:  Renormalization of the Lippmann−Schwinger Equation for Quantum Elastic Scattering with Spherical Symmetry Donald J. Kouri, Amrendra Vijay, and David K. Hoffman pp 7230–7235 DOI: 10.1021/jp030273r

Narrow Subthreshold Quantum Mechanical Resonances in the Li + HF → H + LiF Reaction Liqiang Wei, Ahren W. Jasper, and Donald G. Truhlar pp 7236–7247 DOI: 10.1021/jp0345250

A LAGROBO Multiproperty Fit to Four-Atom Potential Energy Surfaces:  The OH + HCl Case Study Ernesto Garcia and Aurelio RodriguezM. Luz HernándezAntonio Laganà pp 7248–7257 DOI: 10.1021/jp030304i

Fast Iterative Poisson Solver for Molecular Junctions' Geometries Oded Godsi, Ilan Bar-On, and Uri Peskin pp 7258–7263 DOI: 10.1021/jp030308n

A Local-Time Algorithm for Achieving Quantum Control Frank L. Yip, David A. Mazziotti, and Herschel Rabitz pp 7264–7268 DOI: 10.1021/jp030313r

Atom-Centered Density Matrix Propagation (ADMP):  Generalizations Using Bohmian Mechanics Srinivasan S. Iyengar, H. Bernhard Schlegel, and Gregory A. Voth pp 7269–7277 DOI: 10.1021/jp034633m

Influence of Spin−Orbit Effects on Chemical Reactions:  Quantum Scattering Studies for the Cl(2P) + HCl → ClH + Cl(2P) Reaction Using Coupled ab Initio Potential Energy Surfaces George C. SchatzMarlies Hankel, T. W. J. Whiteley, and J. N. L. Connor pp 7278–7289 DOI: 10.1021/jp034680e

Hyperspherical Harmonics for Triatomic Systems Desheng Wang and Aron Kuppermann pp 7290–7310 DOI: 10.1021/jp030435j

Dissipative Quantum Dynamics with Many Coupled Molecular States:  Photodesorption from Metal Surfaces D. A. Micha and A. Santana pp 7311–7317 DOI: 10.1021/jp030441f

Properties of Minimum Uncertainty Wavelets and Their Relations to the Harmonic Oscillator and the Coherent States Donald J. KouriManos PapadakisIoannis KakadiarisDavid K. Hoffman pp 7318–7327 DOI: 10.1021/jp030686s

Collisional Cooling of Polar Diatomics in 3He and 4He Buffer Gas:  A Quantum Calculation at Ultralow Energies E. Bodo and F. A. Gianturco pp 7328–7336 DOI: 10.1021/jp030303q

Issue 38

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect Lluís Blancafort, Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, and Miquel Solà pp 7337–7339 DOI: 10.1021/jp034557n Supporting Info

Dynamics of Solvation of the Fluorescent State of Some Electron Donor−Acceptor Molecules in Room Temperature Ionic Liquids, [BMIM][(CF3SO2)2N] and [EMIM][(CF3SO2)2N] Rana Karmakar and Anunay Samanta pp 7340–7346 DOI: 10.1021/jp030683f

Dynamics of Chemical and Charge-Transfer Reactions of Molecular Dications. IV. Proton Transfer and Reactions of Dication Isomers in the CHCl2+ + D2 System Jana Roithová, Ján Žabka, Jan Hrušák, Roland Thissen, and Zdenek Herman pp 7347–7354 DOI: 10.1021/jp0345396

An Ab Initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data Jana Roithová, Jan Hrušák, and Zdenek Herman pp 7355–7363 DOI: 10.1021/jp0351122

Spectroscopic Studies of the S0−S1 Transition of Substituted 1-Aminonaphthalenes in a Supersonic Jet Françoise Lahmani, Anne Zehnacker-Rentien, Laurent H. Coudert, and Klaas A. Zachariasse pp 7364–7372 DOI: 10.1021/jp030340h

Laser Photoelectron Spectroscopy and Dynamics of S1 p-Fluorotoluene Susan M. Bellm, Paul T. Whiteside, and Katharine L. Reid pp 7373–7379 DOI: 10.1021/jp030341+

Parallel-Tempering Monte Carlo Study of (H2O)n = 6-9 Arnold N. Tharrington and Kenneth D. Jordan pp 7380–7389 DOI: 10.1021/jp030355f

Matrix Isolation of Electron Bombarded Gases Containing Fe(CO)5: An FTIR Absorption Study of Neutral and Anion Decomposition Products J. Mark Parnis, Matthew G. K. Thompson, and Lisa M. Ashenhurst pp 7390–7395 DOI: 10.1021/jp030525o

Infrared Photodissociation Spectroscopy of Mass-Selected Al+(CO2)n and Al+(CO2)nAr Clusters R. S. Walters, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan pp 7396–7405 DOI: 10.1021/jp030491k

Solvated Ion Evaporation from Charged Water Nanodroplets Vasiliy Znamenskiy, Ioan Marginean, and Akos Vertes pp 7406–7412 DOI: 10.1021/jp034561z Supporting Info

Modeling Kinetic Shifts and Competition in Threshold Collision-Induced Dissociation. Case Study:  n-Butylbenzene Cation Dissociation Felician Muntean and P. B. Armentrout pp 7413–7422 DOI: 10.1021/jp035256g

Radiolytic Reactions of Monochloramine in Aqueous Solutions G. A. Poskrebyshev, R. E. Huie, and P. Neta pp 7423–7428 DOI: 10.1021/jp030198k

Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 1. Electronic Structure Calculations and Thermochemistry Lawrence L. Lohr, John R. Barker, and Robert M. Shroll pp 7429–7433 DOI: 10.1021/jp034637r Supporting Info

Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 2. Reaction Simulations John R. Barker, Lawrence L. Lohr, Robert M. Shroll, and Susan Reading pp 7434–7444 DOI: 10.1021/jp034638j Supporting Info

Investigating the Dynamics of Carbanion Protonation by Means of Laser Flash Electron Photoinjection from an Electrode Jean Gamby, Philippe Hapiot, and Jean-Michel Savéant pp 7445–7453 DOI: 10.1021/jp035108q Supporting Info

Direct Determination of Kinetic Rates from Single-Molecule Photon Arrival Trajectories Using Hidden Markov Models Michael Andrec, Ronald M. Levy, and David S. Talaga pp 7454–7464 DOI: 10.1021/jp035514+

Mercury and Reactive Halogens:  The Thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, and BrO} Nikolai B. Balabanov and Kirk A. Peterson pp 7465–7470 DOI: 10.1021/jp035547p

Transferability of Atomic Volumes and Charges in the Peptide Bond Region in the Solid State Birger Dittrich, Stephan Scheins, Carsten Paulmann, and Peter Luger pp 7471–7474 DOI: 10.1021/jp022584s Supporting Info

Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions Yousung Jung and Martin Head-Gordon pp 7475–7481 DOI: 10.1021/jp034467i

Generalized Graph Matrix, Graph Geometry, Quantum Chemistry, and Optimal Description of Physicochemical Properties Ernesto Estrada pp 7482–7489 DOI: 10.1021/jp0346561

The Usefulness of Density Functional Theory To Describe the Tautomeric Equilibrium of 4,6-Dimethyl-2-mercaptopyrimidine in Solution Raul Martos-Calvente, Victor. A. de la Peña O'Shea, Jose M. Campos-Martin, and Jose L. G. Fierro pp 7490–7495 DOI: 10.1021/jp0347015

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization Chérif F. Matta and Jesús Hernández-Trujillo pp 7496–7504 DOI: 10.1021/jp034952d Supporting Info

Ionization Dynamics of trans-Formanilide−H2O Complexes:  A Direct ab Initio Dynamics Study Hiroto Tachikawa, Manabu Igarashi, and Teruo Ishibashi pp 7505–7513 DOI: 10.1021/jp035346l

Ab Initio Study of Spectral and Thermochemical Properties of 1H-Phospholes David Delaere, Nguyen-Nguyen Pham-Tran, and Minh Tho Nguyen pp 7514–7523 DOI: 10.1021/jp035405v

Structure of Solvated Fe(CO)5:  FTIR Measurements and Density Functional Theory Calculations Yan Jiang, Taewoo Lee, and Christoph G. Rose-Petruck pp 7524–7538 DOI: 10.1021/jp0272522

Theoretical Prediction of the Co−C Bond Strength in Cobalamins Kasper P. Jensen and Ulf Ryde pp 7539–7545 DOI: 10.1021/jp027566p

Theoretical Study of the CH4·(H2O)2 and CH4. H5O2+ Complexes. Three-Hydrogen-Atoms Interaction Eugene S. Kryachko and Thérèse Zeegers-Huyskens pp 7546–7551 DOI: 10.1021/jp022498s

A Quantum-Chemistry-Based Potential for a Poly(ester urethane) Grant D. Smith, Dmitry Bedrov, Oleksiy Byutner, Oleg Borodin, and Chakravarthy AyyagariThomas D. Sewell pp 7552–7560 DOI: 10.1021/jp0225018

Electric Polarization of Dilute Polar Solutions:  Revised Treatment for Arbitrary Shaped Molecules Ivan Vlassiouk and Sergei Smirnov pp 7561–7566 DOI: 10.1021/jp034095d

Characterization of the Giant Transient Dipole Generated by Photoinduced Electron Transfer in a Carotene−Porphyrin−Fullerene Molecular Triad Sergei N. Smirnov, Paul A. Liddell, Ivan V. Vlassiouk, Alexey Teslja, Darius Kuciauskas, Charles L. Braun, Ana L. Moore, Thomas A. Moore, and Devens Gust pp 7567–7573 DOI: 10.1021/jp034532o

1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol:  A Comparative ab Initio Study Marc F. A. Hendrickx and Chris Vinckier pp 7574–7580 DOI: 10.1021/jp034541x

Local Orbitals for the Truncation of Inactive Space:  Application to Magnetic Systems Carmen J. Calzado, Stefano Evangelisti, and Daniel Maynau pp 7581–7588 DOI: 10.1021/jp034582t

Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions Alessandro Ponti and Massimo Mella pp 7589–7596 DOI: 10.1021/jp034682z

Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions Nobuyuki Ichieda, Megumi Kasuno, Khaleda Banu, and Sorin KiharaHirohide Nakamatsu pp 7597–7603 DOI: 10.1021/jp0348171 Supporting Info

Theoretical Investigations into the Structural and Electronic Influences on the Hydrogen Bonding in Doped Polyaniline Joel P. Foreman and Andrew P. Monkman pp 7604–7610 DOI: 10.1021/jp030398w

A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociation of Vinyl Chloride Emilio Martínez Núñez and Antonio Fernández-RamosSaulo A. Vázquez, F. Javier Aoiz, and Luis Bañares pp 7611–7618 DOI: 10.1021/jp034824p

One-Electron Oxidation and Reduction of Different Tautomeric Forms of Azo Dyes:  A Pulse Radiolysis Study Kiran K. Sharma, Peter O'Neill, John Oakes, Stephen N. Batchelor, and B. S. Madhava Rao pp 7619–7628 DOI: 10.1021/jp035002v Supporting Info

Accurate 13C and 15N Chemical Shift and 14N Quadrupolar Coupling Constant Calculations in Amino Acid Crystals:  Zwitterionic, Hydrogen-Bonded Systems Mark Strohmeier, Dirk Stueber, and David M. Grant pp 7629–7642 DOI: 10.1021/jp0350114 Supporting Info

Theoretical Study of NCO and RCCH (R = H, CH3, F, Cl, CN) [3 + 2] Cycloaddition Reactions Hsin-Tsung Chen and Jia-Jen Ho pp 7643–7649 DOI: 10.1021/jp035220o

Theoretical Investigation of the Electronic States of Calcium Carbide, CaC Aristotle Papakondylis and Aristides Mavridis pp 7650–7655 DOI: 10.1021/jp0306444

Mass-Selected Ion Mobility Studies of the Isomerization of the Benzene Radical Cation and Binding Energy of the Benzene Dimer Cation. Separation of Isomeric Ions by Dimer Formation Mark Rusyniak, Yehia Ibrahim, Edreese Alsharaeh, Michael Meot-Ner (Mautner), and M. Samy El-Shall pp 7656–7666 DOI: 10.1021/jp034850n

Issue 39

The Kinetic Isotope Effects in the Reactions of Four Ethene Isotopologues with Chlorine and Bromine Atoms Martin B. Enghoff, Philipp von Hessberg, Claus J. Nielsen, and Matthew S. Johnson pp 7667–7670 DOI: 10.1021/jp035608j

Kinetic Study and Determination of the Enthalpies of Activation of the Dehydrogenation of Titanium- and Zirconium-Doped NaAlH4 and Na3AlH6 Tetsu Kiyobayashi, Sesha S. Srinivasan, Dalin Sun, and Craig M. Jensen pp 7671–7674 DOI: 10.1021/jp034543h

Concentration-Dependent Isotope Effects in Electron Transfer-Mediated Reactions Photocyanation of Biphenyl and Dimethylbiphenyls Roel Gronheid, Jacob Baggerman, and Gerrit Lodder pp 7675–7683 DOI: 10.1021/jp027757s Supporting Info

Electronic Absorption and Fluorescence Properties of 2,5-Diarylidene-Cyclopentanones Robert E. Connors and Mine G. Ucak-Astarlioglu pp 7684–7691 DOI: 10.1021/jp0219597

Determination of Absolute Configuration in Molecules with Chiral Axes by Vibrational Circular Dichroism:  A C2-Symmetric Annelated Heptathiophene and a D2-Symmetric Dimer of 1,1‘-Binaphthyl Teresa B. Freedman, Xiaolin Cao, Andrzej Rajca, Hua Wang, and Laurence A. Nafie pp 7692–7696 DOI: 10.1021/jp030307v

Two-Dimensional Correlation Infrared Spectroscopic Study of N-Methylacetamide as a Function of Temperature He Huang, Serghei Malkov, Michael Coleman, and Paul Painter pp 7697–7703 DOI: 10.1021/jp035008k

Cavity Ringdown Spectroscopy of the à − Electronic Transition of the CH3C(O)O2 Radical Sergey J. Zalyubovsky, Brent G. Glover, and Terry A. Miller pp 7704–7712 DOI: 10.1021/jp0305279

Conformational and Structural Studies of Aminomethyl Cyclopropane from Temperature Dependent FT-IR Spectra of Rare Gas Solutions and ab Initio Calculations James R. Durig, Chao Zheng, Robin D. Warren, Peter Groner, Charles J. Wurrey, and Todor K. GounevWouter A. Herrebout and Benjamin J. van der Veken pp 7713–7726 DOI: 10.1021/jp030552e Supporting Info

Conformations of Diethoxymethane:  Matrix Isolation Infrared and ab Initio Studies V. Venkatesan, K. Sundararajan, and K. S. Viswanathan pp 7727–7732 DOI: 10.1021/jp035221g

Identification of a New C3 Structure and Evidence for the Coexistence of Two (Benzene)13 Cluster Isomers in Free Jet Expansions:  A Monte Carlo Study David C. Easter pp 7733–7742 DOI: 10.1021/jp035694n

Pickup and Photodissociation of Hydrogen Halides in Floppy Neon Clusters Petr Slavíek and Pavel JungwirthMarius LewerenzN. Hendrik Nahler, Michal Fárník, and Udo Buck pp 7743–7754 DOI: 10.1021/jp0357525

Experimental and Computational Studies of the Kinetics and Mechanisms for C6H5 Reactions with Acetone-h6 and -d6 Y. M. Choi, J. Park, and M. C. Lin pp 7755–7761 DOI: 10.1021/jp0300748

Kinetics of the Removal of OH(v = 1) and OD(v = 1) by HNO3 and DNO3 from 253 to 383 K David C. McCabe, Steven S. Brown, Mary K. Gilles, Ranajit K. Talukdar, Ian W. M. Smith, and A. R. Ravishankara pp 7762–7769 DOI: 10.1021/jp0346413

Substituent Effects in the Reaction of OH Radicals with Aromatics:  Toluene Guadalupe Albarran, J. Bentley, and Robert. H. Schuler pp 7770–7774 DOI: 10.1021/jp030550u

Production of Fluorine-Containing Molecular Species in Plasma-Generated Atomic F Flows G. J. Stueber, S. A. Clarke, E. R. Bernstein, S. Raoux, P. Porshnev, and T. Tanaka pp 7775–7782 DOI: 10.1021/jp030339i

The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential James A. Miller and Stephen J. Klippenstein pp 7783–7799 DOI: 10.1021/jp030375h Supporting Info

Diffusion-Controlled Electron-Transfer Reactions in Ionic Liquids A. Skrzypczak and P. Neta pp 7800–7803 DOI: 10.1021/jp030416+

Calculation of the Energetics for Oxidation of Gas-Phase Elemental Hg by Br and BrO J. A. Tossell pp 7804–7808 DOI: 10.1021/jp030390m

The Atmospheric Fate of C3−C6 Hydroxyalkyl Nitrates Keren Treves and Yinon Rudich pp 7809–7817 DOI: 10.1021/jp035064l

Knudsen Cell Studies of the Reaction of Gaseous HNO3 with NaCl Using Less than a Single Layer of Particles at 298 K:  A Modified Mechanism Rachel C. Hoffman, Margaret A. Kaleuati, and Barbara J. Finlayson-Pitts pp 7818–7826 DOI: 10.1021/jp030611o

Theoretical Study of Structures, Energies, and Vibrational Spectra of the Imidazole−Imidazolium System Wiktor Tatara and Marek J. WójcikJan LindgrenMichael Probst pp 7827–7831 DOI: 10.1021/jp030065z

Theoretical Estimation of the Solvent Effect of the Lithium Isotopic Reduced Partition Function Ratio Hidekazu Watanabe, Kazuyo Yamaji, Akinari Sonoda, Yoji Makita, Hirofumi Kanoh, and Kenta Ooi pp 7832–7844 DOI: 10.1021/jp0301507

(OCS)3 van der Waals Complex:  A Theoretical Study H. Valdés and J. A. Sordo pp 7845–7851 DOI: 10.1021/jp035826c Supporting Info

Anion−Water Clusters A-(H2O)1-6, A = OH, F, SH, Cl, and Br. An Effective Fragment Potential Test Case G. N. Merrill and S. P. Webb pp 7852–7860 DOI: 10.1021/jp030073f Supporting Info

Theoretical Conformational Analysis for Codeinone-6-oximes in Gas Phase and in Solution Peter I. Nagy, József Kökösi, András Gergely, and Ákos Rácz pp 7861–7868 DOI: 10.1021/jp034894w

Theoretical Study on the Aromaticity of the Pyramidal MB6 (M = Be, Mg, Ca, and Sr) Clusters Qian Shu Li and Qiao Jin pp 7869–7873 DOI: 10.1021/jp035044j

Structures and Conformations of ((Trifluoroacetyl)imido)(trifluoromethyl)sulfur Fluoride, CF3C(O)N=S(F)CF3 Angelika Hermann, Marta I. Mora Valdez, Edgardo H. Cutin, Carlos O. Della Vedova, and Heinz Oberhammer pp 7874–7878 DOI: 10.1021/jp030268n

Study of 1H NMR Spectra of Dinuclear Complexes of Heavy Lanthanides with Phthalocyanines Based on Separation of the Effects of Two Paramagnetic Centers Naoto Ishikawa, Tomochika Iino, and Youkoh Kaizu pp 7879–7884 DOI: 10.1021/jp034971n

Theoretical Studies on Mechanisms of Cycloaddition Reaction between Dichlorovinylidene and Formaldehyde:  Concerted and Stepwise? Xiuhui LuYixuan Wang pp 7885–7890 DOI: 10.1021/jp034991p Supporting Info

Role of Atomic Electronics in f-Element Bond Formation:  Bond Energies of Lanthanide and Actinide Oxide Molecules John K. Gibson pp 7891–7899 DOI: 10.1021/jp035003n

Striving to Understand the Properties of Universal Nucleobases:  A Computational Study of Azole Carboxamides Shenna M. LaPointe and Stacey D. Wetmore pp 7900–7910 DOI: 10.1021/jp035000a Supporting Info

Uracil−Adenine Dimer Connected by an Excess Electron Stepan G. Stepanian, Abraham F. Jalbout, Caitlin S. Hall, and Ludwik Adamowicz pp 7911–7914 DOI: 10.1021/jp0304881

Molecular Interactions between Glycine and H2O Affording the Zwitterion Shinichi Yamabe, Naoko Ono, and Noriko Tsuchida pp 7915–7922 DOI: 10.1021/jp030495p Supporting Info

Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2 L. A. Poveda and A. J. C. Varandas pp 7923–7930 DOI: 10.1021/jp030571o

Protonation Thermochemistry of α,ω-Alkane Diols in the Gas Phase:  A Theoretical Study G. Bouchoux and F. Berruyer-Penaud pp 7931–7937 DOI: 10.1021/jp030595v Supporting Info

Effects of Electron Correlation and Scalar Relativistic Corrections on the Thermochemical and Spectroscopic Properties of HOF B. Ramachandran, Naga Srivani Vegesna, and Kirk A. Peterson pp 7938–7944 DOI: 10.1021/jp035266h

Effects of Substituents and Solvents on the Reactions of Iminophosphorane with Formaldehyde: Ab Initio MO Calculation and Monte Carlo Simulation Ying Xue and Chan Kyung Kim pp 7945–7951 DOI: 10.1021/jp035398a

Effect of Micro and Bulk Solvation on the Mechanism of Nucleophilic Substitution at Sulfur in Disulfides Joseph M. Hayes and Steven M. Bachrach pp 7952–7961 DOI: 10.1021/jp035407f Supporting Info

Ab Initio Calculations of Intermolecular Interaction of CHF3 Dimer:  Origin of Attraction and Magnitude of CH/F Interaction Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, and Shingo Urata pp 7962–7968 DOI: 10.1021/jp035531z Supporting Info

Geometries, Electronic g-tensor Elements, Hyperfine Coupling Constants, and Vertical Excitation Energies for Small Gallium Arsenide Doublet Radicals, GaxAsy (x + y = 3, 5) Scott Brownridge and Friedrich Grein pp 7969–7980 DOI: 10.1021/jp035589d Supporting Info

Structures and Stabilities of B2H2n2+ Dications (n = 1−4) Jacques F. Dias, Golam Rasul, Peter Rudolf Seidl, G. K. Surya Prakash, and George A. Olah pp 7981–7984 DOI: 10.1021/jp0307405

Performance of the RB3-LYP, RMP2, and UCCSD(T) Procedures in Calculating Radical Stabilization Energies for •NHX Radicals Geoffrey P. F. Wood, David J. Henry, and Leo Radom pp 7985–7990 DOI: 10.1021/jp035945s Supporting Info

Rate of ON−OO- Bond Homolysis and the Gibbs Energy of Formation of Peroxynitrite Sergei V. Lymar and Gregory A. Poskrebyshev pp 7991–7996 DOI: 10.1021/jp0354245 Supporting Info

Spatial Structure Formation in Precipitation Reactions Stefan C. Müller and John Ross pp 7997–8008 DOI: 10.1021/jp030364o

Issue 40

Biography of Andreas C. Albrecht June 3, 1927−September 26, 2002   Peer FischerPaul HoustonRoger Loring Benjamin Widom pp 8009–8011 DOI: 10.1021/jp030842v

A. C. Albrecht Remembrances Lawrence ZieglerPeer FischerJerry Korenowski pp 8012–8014 DOI: 10.1021/jp0309116

Colleagues of A. C. Albrecht p 8015 DOI: 10.1021/jp030912y

Publications by A. C. Albrecht pp 8016–8023 DOI: 10.1021/jp0308413

Quantum Solvent and Solute Effects in the Infrared Vibrational Echo Ryo Akiyama and Roger F. Loring pp 8024–8028 DOI: 10.1021/jp021906p

Conformations and Photophysics of a Stilbene Dimer Arvydas Ruseckas, Ebinazar B. Namdas, Jin Yong Lee, Shaul Mukamel, Shujun Wang, Guillermo C. Bazan, and Villy Sundström pp 8029–8034 DOI: 10.1021/jp027536m

Determination of the Potentials of Mean Force for Rotation about Cα−Cα Virtual Bonds in Polypeptides from the ab Initio Energy Surfaces of Terminally Blocked Glycine, Alanine, and Proline Stanisław Ołdziej, Urszula Kozłowska, Adam Liwo, and Harold A. Scheraga pp 8035–8046 DOI: 10.1021/jp0223410

Histidine Photodegradation during UV Resonance Raman Spectroscopy Qiang Wu, Gurusamy Balakrishnan, Alex Pevsner, and Thomas G. Spiro pp 8047–8051 DOI: 10.1021/jp027190f

Two-Photon and Fluorescence Spectroscopy and the Effect of Environment on the Photochemical Properties of Peridinin in Solution and in the Peridinin-Chlorophyll-Protein from Amphidinium carterae Sumie Shima, Robielyn P. Ilagan, Nathan Gillespie, Brandi J. Sommer, Roger G. Hiller, Frank P. Sharples, Harry A. Frank, and Robert R. Birge pp 8052–8066 DOI: 10.1021/jp022648z

Transient Resonance Raman and Density Functional Theory Investigation of 4-Methoxyphenylnitrenium and 4-Ethoxyphenylnitrenium Ions Pik Ying Chan, Shing Yau Ong, Peizhi Zhu, Cunyuan Zhao, and David Lee Phillips pp 8067–8074 DOI: 10.1021/jp0224261 Supporting Info

Thermally Activated Internal Conversion with 4-(Dimethylamino)benzonitrile, 4-(Methylamino)benzonitrile, and 4-Aminobenzonitrile in Alkane Solvents. No Correlation with Intramolecular Charge Transfer Sergey I. Druzhinin, Attila Demeter, Victor A. Galievsky, Toshitada Yoshihara, and Klaas A. Zachariasse pp 8075–8085 DOI: 10.1021/jp0276449

Vacuum Ultraviolet Pulsed Field Ionization−Photoelectron Study for N2O+ in the Energy Range of 16.3−21.0 eV Wenwu Chen and Jianbo LiuC. Y. Ng pp 8086–8091 DOI: 10.1021/jp022389d

Energy-Level Diagrams and Their Contribution to Fifth-Order Raman and Second-Order Infrared Responses:  Distinction between Relaxation Models by Two-Dimensional Spectroscopy Ko OkumuraYoshitaka Tanimura pp 8092–8105 DOI: 10.1021/jp027360o

Ring Opening Dynamics of a Photochromic Diarylethene Derivative in Solution Sangdeok Shim and Taiha JooSung Chul Bae and Kwang S. KimEunkyoung Kim pp 8106–8110 DOI: 10.1021/jp027837w

On the Role of Classical Field Time Correlations in Noisy Light Spectroscopy:  Color Locking and a Spectral Filter Analogy Darin J. Ulness pp 8111–8123 DOI: 10.1021/jp0222494

A Comparative Scanning Tunneling Microscopy Study of Physisorbed Linear Quadrupolar Molecules:  C2N2 and CS2 on Au{111} at 4 K P. Han, E. C. H. Sykes, T. P. Pearl, and P. S. Weiss pp 8124–8129 DOI: 10.1021/jp0226432

Electroluminescence in Ruthenium(II) Dendrimers Jason A. Barron, Stefan Bernhard, Paul L. Houston, and Héctor D. AbruñaJennifer L. Ruglovsky and George G. Malliaras pp 8130–8133 DOI: 10.1021/jp027139b

Nuclear Hyperfine Populations for D Atoms Generated by the 266 nm Photolysis of DI Michael Johnson, Lucinda Pringle, Xiaodong Zhang, K. Thomas Lorenz, and Brent Koplitz pp 8134–8138 DOI: 10.1021/jp0300086

Infrared and Raman Spectra, Conformational Stability, Ab Initio Calculations, and Vibrational Assignment of 1-Penten-4-yne James R. Durig, Xiaodong Zhu, and Gamil A. GuirgisFrederick J. Heldrich and Matthew J. Wright pp 8139–8148 DOI: 10.1021/jp022649r Supporting Info

Earliest Events in Protein Folding:  Submicrosecond Secondary Structure Formation in Reduced Cytochrome c, Eefei Chen, Robert A. Goldbeck, and David S. Kliger pp 8149–8155 DOI: 10.1021/jp030006l

Investigations of Heme Protein Absorption Line Shapes, Vibrational Relaxation, and Resonance Raman Scattering on Ultrafast Time Scales Xiong Ye, Andrey Demidov, Florin Rosca, Wei Wang, Anand Kumar, Dan Ionascu, Leyun Zhu, Doug Barrick, David Wharton, and Paul M. Champion pp 8156–8165 DOI: 10.1021/jp0276799

Quantitative Modeling of Nonlinear Processes in Coherent Two-Dimensional Vibrational Spectroscopy John C. Wright, Nicholas J. Condon, Keith M. Murdoch, Daniel M. Besemann, and Kent A. Meyer pp 8166–8176 DOI: 10.1021/jp034018i

Stern−Volmer Law in Competing Theories and Approximations A. V. PopovV. S. Gladkikh and A. I. Burshtein pp 8177–8183 DOI: 10.1021/jp030007d

Propensity of Different AgBr Surfaces for Photoinduced Silver Cluster Formation:  A Molecular Orbital Analysis Pradeep Gutta and Roald Hoffmann pp 8184–8190 DOI: 10.1021/jp0348528

Long Range Collisional Energy Transfer from Highly Vibrationally Excited Pyrazine to CO Bath Molecules:  Excitation of the v = 1 CO Vibrational Level N. Seiser, K. Kavita, and G. W. Flynn pp 8191–8197 DOI: 10.1021/jp0225626

Chemical Tuning of Nonlinearity Leading to Intrinsically Localized Modes in Halide-Bridged Mixed-Valence Platinum Materials Wayne E. Buschmann, Shawn D. McGrane, and Andrew P. Shreve pp 8198–8207 DOI: 10.1021/jp034038k

Femtosecond Time-Resolved Stimulated Raman Spectroscopy:  Application to the Ultrafast Internal Conversion in β-Carotene David W. McCamant, Philipp Kukura, and Richard A. Mathies pp 8208–8214 DOI: 10.1021/jp030147n

Probing the Electronic Structure of Small Molecular Anions by Photoelectron Imaging Eric Surber, Richard Mabbs, and Andrei Sanov pp 8215–8224 DOI: 10.1021/jp027838o

Nonadiabatic Dynamics of Excited Hg(3P1) in Ar Matrixes Germán Rojas-Lorenzo and Jesús Rubayo-SoneiraSebastián Fernández AlbertiMajed Chergui pp 8225–8231 DOI: 10.1021/jp0278519

Chiral and Achiral Contributions to Sum-Frequency Generation from Optically Active Solutions of Binaphthol P. Fischer, F. W. Wise, and A. C. Albrecht pp 8232–8238 DOI: 10.1021/jp027861+

Analysis of Hydrogen Atom Transfer in Photoexcited Indole(NH3)n Clusters by Femtosecond Time-Resolved Photoelectron Spectroscopy H. Lippert, V. Stert, L. Hesse, C. P. Schulz, I. V. Hertel, and W. Radloff pp 8239–8250 DOI: 10.1021/jp0277098

Molecular Distortion of trans-Stilbene and the Raman Intensity of the In-Phase CH Out-of-Plane Wag of the Central CH=CH Group Kazuhiko Furuya, Kouji Kawato, and Hiroshi YokoyamaAkira Sakamoto and Mitsuo Tasumi pp 8251–8258 DOI: 10.1021/jp0300039

Controlling Non-Franck−Condon Transitions:  Counterintuitive Schemes of Population Transfer in the Adiabatic and Strong Adiabatic Regimes Vladimir S. MalinovskyJesuś SantamaríaIgnacio R. Solá pp 8259–8270 DOI: 10.1021/jp0226477

Ultrafast Laser Induced Molecular Alignment and Deformation:  Experimental Evidence from Neutral Molecules and from Fragment Ions Matthew Comstock, Vahan Senekerimyan, and Marcos Dantus pp 8271–8281 DOI: 10.1021/jp0278115

Ultrafast Two-Photon Absorption Approach to Optical Line Shape Measurements L. D. Ziegler pp 8282–8294 DOI: 10.1021/jp030148f

Mechanism and Interpolated Variational Transition State Rate Constant for the Reaction of Atomic H with Monoethylsilane Qingzhu Zhang, Yueshu Gu, and Shaokun Wang pp 8295–8301 DOI: 10.1021/jp030063e

Electron Transfer in Reaction Centers of Blastochloris viridis:  Photosynthetic Reactions Approximating the Adiabatic Regime P. Huppmann, S. Spörlein, M. Bibikova, D. Oesterhelt, J. Wachtveitl, and W. Zinth pp 8302–8309 DOI: 10.1021/jp027845c

Lateral Diffusion of Membrane Lipid-Anchored Probes before and after Aggregation of Cell Surface IgE-Receptors Paul S. Pyenta, Petra Schwille, Watt W. Webb, David Holowka, and Barbara Baird pp 8310–8318 DOI: 10.1021/jp030005t

Radiative Exciplexes of 1,2,4,5-Tetracyanobenzene with Sterically Hindered Alkylbenzenes Jinwei Zhou, Cheng Zhong, Tasha M. Francis, and Charles L. Braun pp 8319–8326 DOI: 10.1021/jp030002g

Intramolecular Reorganization of the Electron Donor N,N-Dimethylaniline Philipp O. J. Scherer pp 8327–8329 DOI: 10.1021/jp027855d

Mechanism of Charge Separation and Stabilization of Separated Charges in Reaction Centers of Chloroflexus aurantiacus and of YM210W(L) Mutants of Rhodobacter sphaeroides Excited by 20 fs Pulses at 90 K A. G. Yakovlev, L. G. Vasilieva, A. Ya. Shkuropatov, T. I. Bolgarina, V. A. Shkuropatova, and V. A. Shuvalov pp 8330–8338 DOI: 10.1021/jp0300647

Time Domain Investigation of Excited-State Vibrational Motion in Organic Molecules by Stimulated Emission Pumping G. Cerullo, L. Lüer, C. Manzoni, and S. De SilvestriO. Shoshana and S. Ruhman pp 8339–8344 DOI: 10.1021/jp022696j

Spectral Patterns of Isomerizing Systems Shuangbo Yang, Vivian Tyng, and Michael E. Kellman pp 8345–8354 DOI: 10.1021/jp027763o

Probing the Kinetics of a Nonadiabatic Transition Initiating Out of Vibrationally Excited as Well as Ground State Modes with Femtosecond Time-Resolved Transient Gratings T. Siebert, V. Engel, A. Materny, W. Kiefer, and M. Schmitt pp 8355–8362 DOI: 10.1021/jp022650q

Diffusion of Pyrene End-Capped Polystyrene Prepared via Atom Transfer Radical Polymerization into Polystyrene Gels in the Presence of Toluene M. Erdogan, Y. Hepuzer, I. Cianga, Y. Yagcı, and O. Pekcan pp 8363–8370 DOI: 10.1021/jp030036o

FTIR Study of the Adsorption of the Capping Material to Different Platinum Nanoparticle Shapes Janet Petroski and Mostafa A. El-Sayed pp 8371–8375 DOI: 10.1021/jp0300694

Issue 41

Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions Mutasem Omar Sinnokrot and C. David Sherrill pp 8377–8379 DOI: 10.1021/jp030880e Supporting Info

Evidence of a Surprising Channeling of Ring-Opening Energy to the H2 Product in the H + c-C3H6 → H2 + C3H5 Abstraction Reaction Nicholas S. Shuman, Abneesh Srivastava, Carl A. Picconatto, David S. Danese, Paresh C. Ray, and James J. Valentini pp 8380–8382 DOI: 10.1021/jp035431t

Femtosecond Fluorescence Upconversion Study of the Rotations of Perylene and Tetracene in Hexadecane Jianhua Xu, Xiaohua Shen, and Jay R. Knutson pp 8383–8387 DOI: 10.1021/jp030113f

Interference, Dephasing, and Coherent Control in Time-Resolved Frequency Domain Two-Dimensional Vibrational Spectra Kent A. Meyer and John C. Wright pp 8388–8395 DOI: 10.1021/jp035146+

Rates of Electronic Energy Transfer in Conformationally Flexible Bichromophoric Macrocyclic Complexes:  A Combined Experimental and Molecular Modeling Study Evan G. Moore, Paul V. Bernhardt, Anatolio Pigliucci, Mark J. Riley, and Eric Vauthey pp 8396–8403 DOI: 10.1021/jp035781f Supporting Info

Variable-Range Hopping Electron Transfer through Disordered Bridge States:  Application to DNA Thomas Renger and R. A. Marcus pp 8404–8419 DOI: 10.1021/jp026789c

Wave Packet Study of Ultrafast Relaxation in Ice Ih and Liquid Water. Resonant Intermolecular Vibrational Energy Transfer Jens Aage Poulsen, Gunnar Nyman, and Sture Nordholm pp 8420–8428 DOI: 10.1021/jp0225469

Photoinduced Electron Transfer for Pyrromethene Dyes Guilford Jones II, Satish Kumar, Oksana Klueva, and Dennis Pacheco pp 8429–8434 DOI: 10.1021/jp0340212

Kinetics of SN1 Reactions in Binary Liquid Mixtures near the Critical Point of Solution Yeong Woo Kim and James K. Baird pp 8435–8443 DOI: 10.1021/jp030154b

Molecular Size Effect on the Site Dependent Photofragmentation of N and O K-Shell Excited CH3CO(CH2)nCN (n = 0−3) K. Okada, S. Tanimoto, T. Morita, and K. SaitoT. IbukiT. Gejo pp 8444–8448 DOI: 10.1021/jp030172t

Solvation Statics and Dynamics of Coumarin 153 in Dioxane−Water Solvent Mixtures Tatiana Molotsky and Dan Huppert pp 8449–8457 DOI: 10.1021/jp034760i

Multidimensional Hydrogen Bond Dynamics in Salicylaldimine:  Coherent Nuclear Wave Packet Motion versus Intramolecular Vibrational Energy Redistribution M. Petković and O. Kühn pp 8458–8466 DOI: 10.1021/jp035688r

Relaxivity Studies on Dinitroxide and Polynitroxyl Functionalized Dendrimers:  Effect of Electron Exchange and Structure on Paramagnetic Relaxation Enhancement Ashok J. Maliakal, Nicholas J. Turro, Anton W. Bosman, Jeroen Cornel, and E. W. Meijer pp 8467–8475 DOI: 10.1021/jp0350666 Supporting Info

Gas-Phase Reaction of Hydrated CO2•- Anion Radical with CH3I Tatsuya Tsukuda and Takashi Nagata pp 8476–8483 DOI: 10.1021/jp0350767 Supporting Info

A Comparative Study of Cation and Anion Cluster Reaction Products:  The Reaction Mechanisms of Lead Clusters with Benzene in Gas Phase Xiaopeng Xing, Zhixin Tian, Hongtao Liu, and Zichao Tang pp 8484–8491 DOI: 10.1021/jp0351369

Infrared Spectra and DFT Calculations for the Coinage Metal Hydrides MH, (H2)MH, MH2, M2H, M2H-, and (H2)CuHCu in Solid Argon, Neon, and Hydrogen Xuefeng Wang and Lester AndrewsLaurent ManceronColin Marsden pp 8492–8505 DOI: 10.1021/jp0354346

Excited Singlet (S1) State Resonance Raman Analysis of N,N,N‘,N‘-Tetramethylbenzidine and N,N,N‘,N‘-Tetramethyl-p-phenylenediamine Laurent Boilet, Guy Buntinx, Christophe Lefumeux, and Olivier Poizat pp 8506–8511 DOI: 10.1021/jp0355354

Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic Molecules by Electron Energy Loss and X-ray Raman Techniques Michelle L. Gordon, David Tulumello, Glyn Cooper, Adam P. Hitchcock, Pieter Glatzel, Oliver C. Mullins, Stephen P. Cramer, and Uwe Bergmann pp 8512–8520 DOI: 10.1021/jp035607r

The Only Stable State of O2- Is the X 2Πg Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV Kent M. ErvinIwona Anusiewicz, Piotr Skurski, and Jack SimonsW. Carl Lineberger pp 8521–8529 DOI: 10.1021/jp0357323

Gas-Phase Hydration of U(IV), U(V), and U(VI) Dioxo Monocations Garold L. Gresham, Anita K. Gianotto, Peter de B. Harrington, Libo Cao, Jill R. Scott, John E. Olson, Anthony D. Appelhans, Michael J. Van Stipdonk, and Gary. S. Groenewold pp 8530–8538 DOI: 10.1021/jp035443e

CIDNP Determination of the Rate of In-Cage Deprotonation of the Triethylamine Radical Cation Martin Goez and Ingo Sartorius pp 8539–8546 DOI: 10.1021/jp030244g

Laser Flash Photolysis Study of Chlorofluorocarbene Eric M. Tippmann and Matthew S. Platz pp 8547–8551 DOI: 10.1021/jp0345598 Supporting Info

Mechanism Generation with Integrated Pressure Dependence:  A New Model for Methane Pyrolysis David M. Matheu, Anthony M. Dean, Jeffrey M. Grenda, and William H. Green, Jr. pp 8552–8565 DOI: 10.1021/jp0345957 Supporting Info

A Theoretical Study on the Kinetics of Disproportionation versus Association Reaction of CH3 + C2H5 S. Hosein Mousavipour and Zahra Homayoon pp 8566–8574 DOI: 10.1021/jp030597f

Spectroscopy of Hydrothermal Reactions. 27. Simultaneous Determination of Hydrolysis Rate Constants of Glycylglycine to Glycine and Glycylglycine−Diketopiperazine Equilibrium Constants at 310−330 °C and 275 bar Jun Li and Thomas B. Brill pp 8575–8577 DOI: 10.1021/jp030609x

Infrared Laser Chemistry of Trichlorosilane in View of Silicon Isotope Separation M. Polianski, O. V. Boyarkin, and T. R. RizzoV. M. Apatin, V. B. Laptev, and E. A. Ryabov pp 8578–8583 DOI: 10.1021/jp0356362

Theoretical Study of Ni(N4)2, Ni(C4H4)2, and Ni(C2O2)2 Complexes Qian Shu Li and Jun Guan pp 8584–8593 DOI: 10.1021/jp027653h Supporting Info

Theoretical Calculation of Accurate Absolute and Relative Gas- and Liquid-Phase O−H Bond Dissociation Enthalpies of 2-Mono- and 2,6-Disubstituted Phenols, Using DFT/B3LYP Evangelos G. Bakalbassis, Alexandra T. Lithoxoidou, and Anastasios P. Vafiadis pp 8594–8606 DOI: 10.1021/jp034400v Supporting Info

Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical:  Ab Initio and Direct Dynamics Calculations Luminita C. Jitariu, Lee D. Jones, Struan H. Robertson, Michael J. Pilling, and Ian H. Hillier pp 8607–8617 DOI: 10.1021/jp034843z Supporting Info

Theoretical Investigation of the Reaction of Co+ with OCS Chengbu Liu, Dongju Zhang, and Wensheng Bian pp 8618–8622 DOI: 10.1021/jp034693s

Investigation of Particle−Molecule Interactions by Use of a Dielectric Continuum Model Marianne Sloth, Solvejg Jørgensen, Merete Bilde, and Kurt V. Mikkelsen pp 8623–8629 DOI: 10.1021/jp030545q

Rules for BN-Substitution in BCN−Fullerenes. Separation of BN and C Domains Tapas Kar, Jayasree Pattanayak, and Steve Scheiner pp 8630–8637 DOI: 10.1021/jp035744o

Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation Marco Nonella, Gerald Mathias, and Paul Tavan pp 8638–8647 DOI: 10.1021/jp027747r

Two Sulfuric Acids in Small Water Clusters Chang-Geng Ding, Kari Laasonen, and Ari Laaksonen pp 8648–8658 DOI: 10.1021/jp022575j

Quantum Chemical Studies on Photoinduced Cis−Trans Isomerization and Intramolecular Hydrogen Atom Transfer of 2‘-Hydroxychalcone Yasuo Norikane, Naofumi Nakayama, Nobuyuki Tamaoki, Tatsuo Arai, and Umpei Nagashima pp 8659–8664 DOI: 10.1021/jp027824i

Torsional Barriers and Correlations between Dihedrals in p-Polyphenyls Ivo Cacelli and Giacomo Prampolini pp 8665–8670 DOI: 10.1021/jp034178u

Energy Barriers to Internal Rotation:  Hyperconjugation and Electrostatic Description Nina Sadlej-Sosnowska pp 8671–8676 DOI: 10.1021/jp030152r

Supramolecular Chirogenesis in Zinc Porphyrins:  Investigation of Zinc-Freebase Bis-Porphyrin, New Mechanistic Insights, Extension of Sensing Abilities, and Solvent Effect Victor V. Borovkov, Guy A. Hembury, Naoyuki Yamamoto, and Yoshihisa Inoue pp 8677–8686 DOI: 10.1021/jp034300p

Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms Adrienn Ruzsinszky and Gábor I. Csonka pp 8687–8695 DOI: 10.1021/jp0343990

Simulations of the Vibrational Relaxation of I2 in Xe Shenmin Li and Ward H. Thompson pp 8696–8704 DOI: 10.1021/jp0345452

Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4 Stanislav K. IgnatovPetr G. SennikovAlexey G. RazuvaevLev A. ChuprovOtto SchremsBruce S. Ault pp 8705–8713 DOI: 10.1021/jp034618h

Electronegativity:  Coordination Compounds James L. Reed pp 8714–8722 DOI: 10.1021/jp030389n

Infrared, Density-Functional Theory, and Atoms in Molecules Method Studies on Conformers of Some 2-Substituted 1H-Pyrroles Alina T. Dubis and Sławomir J. Grabowski pp 8723–8729 DOI: 10.1021/jp030554z Supporting Info

Theoretical Study of the Interaction between Uracil and Hydrogen Peroxide Rafal Wysokiñski, Danuta Michalska, and Dariusz C. BieñkoThérèse Zeegers-Huyskens pp 8730–8736 DOI: 10.1021/jp030632i

17O NMR Chemical Shifts of Polyoxides in Gas Phase and in Solution Anan Wu, Dieter Cremer, and Jürgen Gauss pp 8737–8745 DOI: 10.1021/jp030697l

An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration Cory C. Pye and Wolfram W. Rudolph pp 8746–8755 DOI: 10.1021/jp035594h Supporting Info

Ab Initio Study of the Catalytic Reactivity of Titanosilsesquioxanes and Titanosiloxanes Takako KudoMark S. Gordon pp 8756–8762 DOI: 10.1021/jp0307553

Electron-Withdrawing Effects on Metal−Olefin Bond Strengths in Ni(PH3)2(CO)(C2XnH4-n), X = F, Cl; n = 0−4:  A DFT Study Darin N. Schlappi and David L. Cedeño pp 8763–8773 DOI: 10.1021/jp0357572

Stirring-Induced Oscillations in an Excitable Chemical System with Inhomogeneous Reaction Dynamics Jichang Wang pp 8774–8778 DOI: 10.1021/jp034522n

Fitting Correlated Data:  A Critique of the Guggenheim Method and Other Difference Techniques Joel Tellinghuisen pp 8779–8783 DOI: 10.1021/jp0350159

Effect of Microenvironment on the Fluorescence of 2-Hydroxy-Substituted Nile Red Dye: A New Fluorescent Probe for the Study of Micelles Krisztina Nagy, Sinem Göktürk, and László Biczók pp 8784–8790 DOI: 10.1021/jp035357e

Issue 42

Photophysical Properties of Directly Linked Linear Porphyrin Arrays Dongho KimAtsuhiro Osuka pp 8791–8816 DOI: 10.1021/jp030490s

Detailed Mechanism for Trans−Cis Photoisomerization of Butadiene Following a Femtosecond-Scale Laser Pulse Yusheng Dou, Ben R. Torralva, and Roland E. Allen pp 8817–8824 DOI: 10.1021/jp034771b

Photoinduced Hole Transfer from the Triplet State in a Porphyrin-Based Donor−Bridge−Acceptor System Joakim Andréasson, Gerdenis Kodis, Thomas Ljungdahl, Ana L. Moore, Thomas A. Moore, Devens Gust, Jerker Mårtensson, and Bo Albinsson pp 8825–8833 DOI: 10.1021/jp034120f

Ultrafast Photodynamics of Exciplex Formation and Photoinduced Electron Transfer in Porphyrin−Fullerene Dyads Linked at Close Proximity Nikolai V. Tkachenko, Helge Lemmetyinen, Junko Sonoda, Kei Ohkubo, Tomoo Sato, Hiroshi Imahori, and Shunichi Fukuzumi pp 8834–8844 DOI: 10.1021/jp035412j Supporting Info

The Structural and Conformational Properties of Formic Hydrazide (Formylhydrazine) Studied by Microwave Spectroscopy and Quantum Chemical Calculations Svein Samdal and Harald Møllendal pp 8845–8850 DOI: 10.1021/jp035657w Supporting Info

S1 1A2(nπ*) and S2 1A1(ππ*) States of Jet-Cooled Xanthone Yukio Ohshima, Teruyuki Fujii, Takanori Fujita, and Daisuke InabaMasaaki Baba pp 8851–8855 DOI: 10.1021/jp030260d

Electronic Absorption Spectra of C5S, C6S, and C6S- in Neon Matrixes Evgueni Riaplov and John P. Maier pp 8856–8858 DOI: 10.1021/jp0351019

Mechanism of the Dissociation of Chlorofluorocarbons during Nonthermal Plasma Processing in Nitrogen at Atmospheric Pressure Arkadiy Gal', Atsushi Ogata, Shigeru Futamura, and Koichi Mizuno pp 8859–8866 DOI: 10.1021/jp0347769

Reaction Intermediates in the Solution Photochemistry of a Tetrarhodium Carbonyl Cluster:  FTIR Structural Characterization and Transient Kinetics D. V. Krupenya, E. O. Danilov, M. A. J. Rodgers, and S. P. Tunik pp 8867–8871 DOI: 10.1021/jp035050f Supporting Info

Voltammetry of Oxygen in the Room-Temperature Ionic Liquids 1-Ethyl-3-methylimidazolium Bis((trifluoromethyl)sulfonyl)imide and Hexyltriethylammonium Bis((trifluoromethyl)sulfonyl)imide:  One-Electron Reduction To Form Superoxide. Steady-State and Transient Behavior in the Same Cyclic Voltammogram Resulting from Widely Different Diffusion Coefficients of Oxygen and Superoxide Marisa C. Buzzeo, Oleksiy V. Klymenko, Jay D. Wadhawan, Christopher Hardacre, Kenneth R. Seddon, and Richard G. Compton pp 8872–8878 DOI: 10.1021/jp0304834

A Laser Flash Photolysis and Computational Chemistry Study of 9-Anthrylnitrene Meng-Lin Tsao and Matthew S. Platz pp 8879–8884 DOI: 10.1021/jp035281m Supporting Info

Mechanistic Study of Silsesquioxane Synthesis by Mass Spectrometry and in Situ ATR FT-IR Spectroscopy Paolo P. Pescarmona, Maria E. Raimondi, John Tetteh, Ben McKay, and Thomas Maschmeyer pp 8885–8892 DOI: 10.1021/jp030665y

Kinetics and Products of the Self-Reaction of Propargyl Radicals Eugene V. Shafir, Irene R. Slagle, and Vadim D. Knyazev pp 8893–8903 DOI: 10.1021/jp035648n Supporting Info

Activation of O2, CO, and CO2 by Pt+:  The Thermochemistry of PtO+ Xiao-Guang Zhang and P. B. Armentrout pp 8904–8914 DOI: 10.1021/jp036014j Supporting Info

Activation of O2 and CO2 by PtO+:  The Thermochemistry of PtO2+ Xiao-Guang Zhang and P. B. Armentrout pp 8915–8922 DOI: 10.1021/jp036015b

Theoretical Study of the pH-Dependent Photophysics Of N1,N6-Ethenoadenine and N3,N4-Ethenocytosine Dan T. Major and Bilha Fischer pp 8923–8931 DOI: 10.1021/jp0340515 Supporting Info

High-Level Computational Studies of Nonidentity Proton Transfer Reactions:  Variations in Their Gas Phase Potential Energy Surfaces Scott Gronert and Cliff Kimura pp 8932–8938 DOI: 10.1021/jp036131e Supporting Info

DFT Calculations and Spectral Measurements of Charge-Transfer Complexes Formed by Aromatic Amines and Nitrogen Heterocycles with Tetracyanoethylene and Chloranil Meng-Sheng Liao, Yun Lu, Vernon D. Parker, and Steve Scheiner pp 8939–8948 DOI: 10.1021/jp034985t

An ab Initio and AIM Study on the Molecular Structure and Stability of Small CuxSy- Clusters Boris Ni and James R. KramerNick H. Werstiuk pp 8949–8954 DOI: 10.1021/jp035513h

Theoretical Study of the Reactivity of Fe+ toward OCS Dongju Zhang, Chengbu Liu, and Wensheng Bian pp 8955–8960 DOI: 10.1021/jp035018l

Effect of Substituents on the Strength of Hypervalent Phosphorus−Halogen Bonds Catherine E. Check, Kim C. Lobring, Pamela R. Keating, Thomas M. Gilbert, and Lee S. Sunderlin pp 8961–8967 DOI: 10.1021/jp030287x Supporting Info

Ab Initio Comparative Study of the Structure and Properties of H2-Porphin and H2-Phthalocyanine. The Electronic Absorption Spectra H. CortinaM. L. Senent and Y. G. Smeyers pp 8968–8974 DOI: 10.1021/jp0347320 Supporting Info

Hydrogen-Bonding Ability of a Methyl Group Svend J. Knak Jensen, Ting-Hua Tang, and Imre G. Csizmadia pp 8975–8979 DOI: 10.1021/jp035024h

Intermolecular Interactions in Bithiophene as a Model for Polythiophene Lambert van Eijck, Mark R. Johnson, and Gordon J. Kearley pp 8980–8984 DOI: 10.1021/jp035254w

Characterization of Two Chloro-Substituted m-Benzyne Isomers:  Effect of Substitution on Reaction Efficiencies and Products Jason M. Price and Hilkka I. Kenttämaa pp 8985–8995 DOI: 10.1021/jp035285r

Small Representative Benchmarks for Thermochemical Calculations Benjamin J. Lynch and Donald G. Truhlar pp 8996–8999 DOI: 10.1021/jp035287b Supporting Info

Theoretical Study of the Hg2+ Recognition by 1,3-Diphenyl-Thiourea Miguel Castro, Julián Cruz, Elena Otazo-Sánchez, and Leonel Perez-Marín pp 9000–9007 DOI: 10.1021/jp030768g

Mechanism of the Diels−Alder Reaction Studied with the United Reaction Valley Approach:  Mechanistic Differences between Symmetry-Allowed and Symmetry-Forbidden Reactions Elfi Kraka, Anan Wu, and Dieter Cremer pp 9008–9021 DOI: 10.1021/jp030882z Supporting Info

Kinetic Isotope Effects for Adiabatic Proton Transfer Reactions in a Polar Environment Philip M. Kiefer and James T. Hynes pp 9022–9039 DOI: 10.1021/jp030893s

Formation of Positive and Negative Ions in CH3NO2 C. Q. Jiao, C. A. DeJosephJr., and A. Garscadden pp 9040–9044 DOI: 10.1021/jp022031h

Issue 43

Kinetic Model for Determination of Reaction and Polarization Dynamics from Chemically Induced Electron Spin Polarized Electron Spin Resonance Spectra Frank J. Adrian pp 9045–9050 DOI: 10.1021/jp030270e

Vibrational Mode Coupling to Ultrafast Electron Transfer in [(CN)5OsCNRu(NH3)5]- Studied by Femtosecond Infrared Spectroscopy Alexei V. Tivanski, Chengfei Wang, and Gilbert C. Walker pp 9051–9058 DOI: 10.1021/jp034274v

Semiclassical Theory of Vibrational Energy Relaxation in the Condensed Phase Qiang Shi and Eitan Geva pp 9059–9069 DOI: 10.1021/jp030497+

Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation Qiang Shi and Eitan Geva pp 9070–9078 DOI: 10.1021/jp0304982

Photochemical Isomerization of Colchicine and Thiocolchicine Laura Bussotti, Ivo Cacelli, Maurizio D'Auria, Paolo Foggi, Giordano Lesma, Alessandra Silvani, and Vincenzo Villani pp 9079–9085 DOI: 10.1021/jp035507l

Electron Paramagnetic Resonance Line Shifts and Line Shape Changes Due to Spin Exchange between Nitroxide Free Radicals in Liquids. 3. Extension to Five Hyperfine Lines. Additional Line Shifts Due to Re-encounters Barney L. Bales and Miroslav PericIleana Dragutan pp 9086–9098 DOI: 10.1021/jp030726s Supporting Info

Solvation of Yttrium with Ammonia:  An Experimental and Theoretical Study Benoit Simard, David M. Rayner, and Emmanuel BenichouNorma Mireles, Francisco J. Tenorio, and Ana Martínez pp 9099–9104 DOI: 10.1021/jp035871k Supporting Info

Absolute Resonance Raman Intensity Analysis of Isopropyl Nitrate in the Condensed Phase Ryan P. McLaughlin, Bethany P. Nyholm, and Philip J. Reid pp 9105–9112 DOI: 10.1021/jp030620x

Multidimensional Infrared Signatures of Intramolecular Hydrogen Bonding in Malonaldehyde Tomoyuki Hayashi and Shaul Mukamel pp 9113–9131 DOI: 10.1021/jp030626m

Wide-Temperature-Range Kinetics of the Reactions of Cu with Cl2 and N2O and of CuCl with Cl2 Biljana Cosic, David P. Belyung, Jasmina Hranisavljevic, and Arthur Fontijn pp 9132–9136 DOI: 10.1021/jp030520r

Determination of the Rate Constant for the Radical−Radical Reaction CN(X2Σ+) + OH(X2Π) at 292 K Brian K. Decker and R. Glen Macdonald pp 9137–9146 DOI: 10.1021/jp030591q

Ab Initio Calculations for Hydrocarbons:  Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions Mark Saeys, Marie-Françoise Reyniers, and Guy B. MarinVeronique Van Speybroeck and Michel Waroquier pp 9147–9159 DOI: 10.1021/jp021706d

Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations Barry D. Dunietz and Martin Head-Gordon pp 9160–9167 DOI: 10.1021/jp0224665

Ab Initio Characterization of ClNO3 Isomers Antonija Lesar, Saša Prebil, and Milan Hodošek pp 9168–9174 DOI: 10.1021/jp030192v

Quantifying the Role of Water in Protein−Carbohydrate Interactions Sarah M. Tschampel and Robert J. Woods pp 9175–9181 DOI: 10.1021/jp035027u Supporting Info

The S−H Bond Dissociation Enthalpies and Acidities of Para and Meta Substituted Thiophenols:  A Quantum Chemical Study Asit K. ChandraPham-Cam Nam and Minh Tho Nguyen pp 9182–9188 DOI: 10.1021/jp035622w

Gas-Phase Reactions between Silane and Ammonia:  A Theoretical Study Shao-Wen Hu, Yi Wang, Xiang-Yun Wang, Ti-Wei Chu, and Xin-Qi Liu pp 9189–9196 DOI: 10.1021/jp035684m

Solvent Effects on the Energetics of the Phenol O−H Bond:  Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile R. C. Guedes, Kaline Coutinho, B. J. Costa Cabral, Sylvio Canuto, C. F. Correia, R. M. Borges dos Santos, and J. A. Martinho Simões pp 9197–9207 DOI: 10.1021/jp035912c

Conformational Analysis of Glutathione in Aqueous Solution with Molecular Dynamics Outi Lampela, André H. Juffer, and Arvi Rauk pp 9208–9220 DOI: 10.1021/jp030556j

Hydrogen Atom Addition to Cytosine, 1-Methylcytosine, and Cytosine−Water Complexes. A Computational Study of a Mechanistic Dichotomy František Tureek and Chunxiang Yao pp 9221–9231 DOI: 10.1021/jp030698d Supporting Info

Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives Agnieszka J. Rybarczyk-Pirek, Sławomir J. Grabowski, and Jolanta Nawrot-Modranka pp 9232–9239 DOI: 10.1021/jp0357065

Radical Yields in the Radiolysis of Branched Hydrocarbons:  Tertiary C−H Bond Rupture in 2,3-Dimethylbutane, 2,4-Dimethylpentane, and 3-Ethylpentane Robert H. Schuler and Laszlo Wojnarovits pp 9240–9247 DOI: 10.1021/jp030658+

Comment on “Kinetics of a Diels−Alder Reaction of Maleic Anhydride and Isoprene in Supercritical CO2” G. C. AlexanderM. E. Paulaitis p 9248 DOI: 10.1021/jp027535u

Reply to Comment on “Kinetics of a Diels−Alder Reaction of Maleic Anhydride and Isoprene in Supercritical CO2” Evgeni M. Glebov, Larisa G. Krishtopa, Victor Stepanov, and Lev N. Krasnoperov p 9249 DOI: 10.1021/jp030232v

Comment on “Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies” Hans-Jörg Schneider p 9250 DOI: 10.1021/jp027782y

Reply to Comment on “Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies” Oleg Lukin and Jerzy Leszczynski pp 9251–9252 DOI: 10.1021/jp031002j

Issue 44

The Nonexistence of Repulsive 1,3-Diaxial Interactions in Monosubstituted Cyclohexanes Fernando Cortés-Guzmán, Jesús Hernández-Trujillo, and Gabriel Cuevas pp 9253–9256 DOI: 10.1021/jp035442m Supporting Info

Energy Requirements for Inverted CIDEP in Reactions between eaq- or Radical Anions and Phenoxyl Radicals Takatoshi Ichino and Richard W. Fessenden pp 9257–9268 DOI: 10.1021/jp030153j

Photoinduced Multistep Energy and Electron Transfer in an Oligoaniline−Oligo(p-phenylene vinylene)−Fullerene Triad Alicia Marcos Ramos, Stefan C. J. Meskers, Paul A. van Hal, Joop Knol, J. C. Hummelen, and René A. J. Janssen pp 9269–9283 DOI: 10.1021/jp035549+ Supporting Info

Competition between C−C and C−H Activation in Reactions of Neutral Yttrium Atoms with Cyclopropane and Propene Ryan Z. Hinrichs, Jonathan J. Schroden, and H. Floyd Davis pp 9284–9294 DOI: 10.1021/jp034455x

Competition between C−C and C−H Activation in Reactions of Neutral Yttrium Atoms with Four Butene Isomers Jonathan J. Schroden, Chia C. Wang, and H. Floyd Davis pp 9295–9300 DOI: 10.1021/jp034453c

Vibronic Participation of the Bridging Ligand in Electron Transfer and Delocalization:  New Application of a Three-State Model in Pyrazine-Bridged Mixed-Valence Complexes of Trinuclear Ruthenium Clusters Casey H. Londergan and Clifford P. Kubiak pp 9301–9311 DOI: 10.1021/jp035643q

Strong Similarities in the Local Hydration Environments of the Bromide Ion and the Cl-·CCl3• Ion−Radical Complex:  Factors Contributing to Intramolecular Distortions in the Primary Hydration Shell William H. Robertson, Gary H. Weddle, and Mark A. Johnson pp 9312–9318 DOI: 10.1021/jp030641r

Photoelectron Spectroscopy and ab Initio Study of B3- and B4- Anions and Their Neutrals Hua-Jin Zhai and Lai-Sheng WangAnastassia N. Alexandrova and Alexander I. BoldyrevVyacheslav G. Zakrzewski pp 9319–9328 DOI: 10.1021/jp0357119

Infrared Study of Weakly Bound Hydrogen Bonds in Crystalline Sodium Sulfanilate Dihydrate Yun-Hwan Cha, Robert G. Snyder, and Herbert L. Strauss pp 9329–9334 DOI: 10.1021/jp035733v

An Infrared and Theoretical Study about the “XCN” Band Formation:  Reactivity of HNCO with NH3 Astrophysical Ice Laboratory Analogues and the Spontaneous Production of OCN- Sébastien Raunier, Thierry Chiavassa, Francis Marinelli, Alain Allouche, and Jean-Pierre Aycard pp 9335–9343 DOI: 10.1021/jp035770m

Computational Study of the Geometry and Properties of the Metcars Ti8C12 and Mo8C12 Hua Hou, James T. Muckerman, Ping Liu, and José A. Rodriguez pp 9344–9356 DOI: 10.1021/jp0357976

Rate Constants for Reaction of CH2FCH2F (HFC-152) and CH3CHF2 (HFC-152a) with Hydroxyl Radicals Edmond W. Wilson, Jr., Adam M. Jacoby, Sheila J. Kukta, and Lauren E. GilbertWilliam B. DeMore pp 9357–9361 DOI: 10.1021/jp027288u

Infrared Multiphoton Si Isotope Selective Dissociation of Phenyltrifluorosilane under Free Electron Laser Irradiation Andrei V. Chernyshev, Keiji Nomaru, Alexander K. Petrov, Evgeni N. Chesnokov, Sergey R. Gorelik, Leonid V. Kuibida, Rustam R. Akberdin, and Haruo Kuroda pp 9362–9367 DOI: 10.1021/jp034214p

Vacuum Ultraviolet Laser-Induced Fluorescence Detection of O(1S) Atom Produced in the 193 nm Photolysis of Ozone Kenshi Takahashi, Tomoki Nakayama, and Yutaka Matsumi pp 9368–9373 DOI: 10.1021/jp0346864

Reaction of Propargyl with Oxygen Feng Dong, Sufan Wang, and Fanao Kong pp 9374–9379 DOI: 10.1021/jp027202x

First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale Andreas Klamt, Frank Eckert, and Michael DiedenhofenMichael E. Beck pp 9380–9386 DOI: 10.1021/jp034688o Supporting Info

Sigma Bond Activation by Cooperative Interaction:  B+ + CH4 + nH2 Gregory I. Gellene pp 9387–9392 DOI: 10.1021/jp0304172

Modeling a Carbonyl Group Taking into Account Back-Donation Effects through the Effective Group Potential Method Fabienne Bessac, Fabienne Alary, Romuald Poteau, Jean-Louis Heully, and Jean-Pierre Daudey pp 9393–9402 DOI: 10.1021/jp035020c

Analysis of Electron Spectra of Carbon Allotropes (Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules K. Endo, S. Koizumi, T. Otsuka, T. Ida, T. Morohashi, J. Onoe, A. Nakao, E. Z. Kurmaev, A. Moewes, and D. P. Chong pp 9403–9408 DOI: 10.1021/jp0345710

DFT Studies on Schiff Base Formation of Vitamin B6 Analogues Antoni Salvà, Josefa Donoso, Juan Frau, and Francisco Muñoz pp 9409–9414 DOI: 10.1021/jp034769k

Theoretical Study of the Structure and Bonding of a Metal−DNA Base Complex:  Al−Guanine Anastassiia Moussatova, Marco-Vinicio Vázquez, and Ana MartínezO. Dolgounitcheva, V. G. Zakrzewski, and J. V. OrtizDavid B. Pedersen and Benoit Simard pp 9415–9421 DOI: 10.1021/jp030651s

New Criterion of Aromaticity and Implications for the (4n + 2)π Rule Shogo Sakai pp 9422–9427 DOI: 10.1021/jp030687k

Aromatic Systems as Charge Insulators:  Their Simultaneous Interaction with Anions and Cations Ibon Alkorta and José Elguero pp 9428–9433 DOI: 10.1021/jp0355861 Supporting Info

Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues Nick Henry Werstiuk and Yi-Gui Wang pp 9434–9446 DOI: 10.1021/jp030741x Supporting Info

Isoguanine:  From Base Pair to Tetrad Jiande Gu and Jerzy Leszczynski pp 9447–9455 DOI: 10.1021/jp030798j

Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) → UO2F+(Aq) + H+(Aq) Takashi Toraishi, Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, and Ingmar Grenthe pp 9456–9462 DOI: 10.1021/jp035033q Supporting Info

Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate Amity Andersen and Emily A. Carter pp 9463–9478 DOI: 10.1021/jp035423c

Energetics and Structures of Adamantane and the 1- and 2-Adamantyl Radicals, Cations, and Anions Ge Yan, Nicole R. Brinkmann, and Henry F. Schaefer III pp 9479–9485 DOI: 10.1021/jp0307304

Neutral Cobalt−Carbonyl Bond Energy by Combined Threshold Photoelectron Photoion Coincidence and He(I) Photoelectron Spectroscopy Bálint Sztáray, László Szepes, and Tomas Baer pp 9486–9490 DOI: 10.1021/jp035965u

UV-Induced Degradation Rates of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) Darren L. Williams, James C. Timmons, James D. Woodyard, Ken A. Rainwater, James M. Lightfoot, Ben R. Richardson, Caroline E. Burgess, and John L. Heh pp 9491–9494 DOI: 10.1021/jp027263v

Issue 45

IR Photodissociation Spectroscopy of Na+[H2O]m[C6F6]n Clusters:  Evidence for Separation of Aqueous and Nonaqueous Phases G. Naresh Patwari and James M. Lisy pp 9495–9498 DOI: 10.1021/jp030715z

Ultrafast Decarboxylation of Carbonyloxy Radicals:  Influence of Molecular Structure Bernd Abel, Jens Assmann, Michael Buback, Christian Grimm, Matthias Kling, Stefan Schmatz, Jörg Schroeder, and Thomas Witte pp 9499–9510 DOI: 10.1021/jp0350823 Supporting Info

Quantitative Calculation of Product Rovibrational Distributions from Atom−Diatom Exchange Reactions Richard J. Marsh, Anthony J. McCaffery, and Mark A. Osborne pp 9511–9521 DOI: 10.1021/jp0305584

Picosecond Time-Resolved Fluorescence Studies Are Consistent with Reversible Excited-State Intramolecular Proton Transfer in 4‘-(Dialkylamino)-3-hydroxyflavones Vasyl V. Shynkar, Yves Mély, Guy Duportail, Etienne Piémont, Andrey S. Klymchenko, and Alexander P. Demchenko pp 9522–9529 DOI: 10.1021/jp035855n

Phenothiazine−Pyrene Dyads:  Photoinduced Charge Separation and Structural Relaxation in the CT State Nursel Acar, Jana Kurzawa, Norbert Fritz, André Stockmann, Ciprian Roman, Siegfried Schneider, and Timothy Clark pp 9530–9541 DOI: 10.1021/jp036250u Supporting Info

Structure of Charge-Transfer Complexes Formed by Biscrown Stilbene and Dipyridylethylene Derivatives As Probed by Surface-Enhanced Raman Scattering Spectroscopy Iouri S. Alaverdian, Alexei V. Feofanov, Sergey P. Gromov, Artem I. Vedernikov, Natal'ya A. Lobova, and Michael V. Alfimov pp 9542–9546 DOI: 10.1021/jp027504z

SCnS Linear Chain Production by Direct Laser Ablation Andrei Burnin and Joseph J. BelBruno pp 9547–9553 DOI: 10.1021/jp0304071

The Fluorescence of N-Phenylpyrrole in an Argon/Acetonitrile Matrix Danielle Schweke and Yehuda Haas pp 9554–9560 DOI: 10.1021/jp035959y

Hole Transfer and Differential Radical Recombination in X-Irradiated Doped Crystalline DNA Model Systems André Krivokapić and Einar Sagstuen pp 9561–9566 DOI: 10.1021/jp035517m

Collision-Induced IR Emission Spectra of Impact-Heated Rare-Gas Clusters A. Gross and R. D. Levine pp 9567–9574 DOI: 10.1021/jp0356160

Gas-Phase Solvation Behavior of Ni(II) in Water/N,N-Dimethylformamide Mixtures Nikos G. Tsierkezos, Detlef Schröder, and Helmut Schwarz pp 9575–9581 DOI: 10.1021/jp0358073

Aerosol Uptake Described by Numerical Solution of the Diffusion−Reaction Equations in the Particle Geoffrey D. Smith, Ephraim Woods, III, Tomas Baer, and Roger E. Miller pp 9582–9587 DOI: 10.1021/jp021843a

Reactions of Silylene with Unreactive Molecules. 2. Nitrogen:  Gas-Phase Kinetic and Theoretical Studies Rosa BecerraJ. Pat CannadyRobin Walsh pp 9588–9593 DOI: 10.1021/jp0348880 Supporting Info

Quantum Yields of Hydroxyl Radical and Nitrogen Dioxide from the Photolysis of Nitrate on Ice Liang Chu and Cort Anastasio pp 9594–9602 DOI: 10.1021/jp0349132 Supporting Info

Pressure and Temperature Effects on Product Channels of the Propargyl (HCCCH2) Combination Reaction and the Formation of the “First Ring” Pui-Teng HoweAskar Fahr pp 9603–9610 DOI: 10.1021/jp0307497

Study of the Interaction of Pollutant Nitro Polycyclic Aromatic Hydrocarbons with Different Metallic Surfaces by Surface-Enhanced Vibrational Spectroscopy (SERS and SEIR) E. A. Carrasco F., M. Campos-Vallette, P. Leyton, G. DiazF., R. E. Clavijo, J. V. García-Ramos, N. Inostroza, C. Domingo, S. Sanchez-Cortes, and R. Koch pp 9611–9619 DOI: 10.1021/jp035242a

Kinetics of Chromate Adsorption and Desorption at Fused Quartz/Water Interfaces Studied by Second Harmonic Generation Amanda L. Mifflin, Katie A. Gerth, and Franz M. Geiger pp 9620–9627 DOI: 10.1021/jp035649f

Ab Initio Calculation of the Polarizability for the Ground State X1Σ+ and the First Low-Lying Excited States a3Σ+ and A1Σ+ of LiH and NaH Mohammadou Mérawa, Didier Bégué, and Alain Dargelos pp 9628–9633 DOI: 10.1021/jp030102m

Twofold Hydrogen Bridges as Observed in Amide-Templated Rotaxanes Werner Reckien and Sigrid D. Peyerimhoff pp 9634–9640 DOI: 10.1021/jp030219a

Coupled Cluster Theory and Multireference Configuration Interaction Study of FO, F2O, FO2, and FOOF David Feller and David A. Dixon pp 9641–9651 DOI: 10.1021/jp030267v

ESR Investigation of Radical Addition Reactions to 2-[(2,4,6-Tri-tert-Butyl)Phenyl]-1-Phosphaalkyne Didier Gigmes, Yves Berchadsky, Jean-Pierre Finet, Didier Siri, and Paul Tordo pp 9652–9657 DOI: 10.1021/jp034784p

A Quantum Chemical Study of Bonding Interaction, Vibrational Frequencies, Force Constants, and Vibrational Coupling of Pyridine−Mn (M = Cu, Ag, Au; n = 2−4) D. Y. Wu, M. Hayashi, Y. J. Shiu, K. K. Liang, C. H. Chang, Y. L. Yeh, and S. H. Lin pp 9658–9667 DOI: 10.1021/jp034951l Supporting Info

Plateau Reactions:  Double Proton-Transfer Processes with Structureless Transition States Stefan Schweiger and Guntram Rauhut pp 9668–9678 DOI: 10.1021/jp0350060

Ground and Excited States of [M(H2timdt)2] Neutral Dithiolenes (M = Ni, Pd, Pt; H2timdt = Monoanion of Imidazolidine-2,4,5-trithione):  Description within TDDFT and Scalar Relativistic (ZORA) Approaches Pina Romaniello, M. C. Aragoni, M. Arca, T. Cassano, C. Denotti, F. A. Devillanova, F. Isaia, Francesco Lelj, V. Lippolis, and R. Tommasi pp 9679–9687 DOI: 10.1021/jp034758r

Theories of Reversible Dissociation:  A Comparative Study A. V. PopovA. I. Burshtein pp 9688–9694 DOI: 10.1021/jp030733g

Three-Dimensional Correlation Analysis - A Novel Approach to the Quantification of Substituent Effects Artem Cherkasov, Dennis G. Sprous, and Ridong Chen pp 9695–9704 DOI: 10.1021/jp0350262

Ab Initio Studies of Np and Pu Complexes and Reactions in the Gas Phase:  Structures and Thermodynamics Bernd Schimmelpfennig, Timofei Privalov, Ulf Wahlgren, and Ingmar Grenthe pp 9705–9711 DOI: 10.1021/jp035683u Supporting Info

The Trapping of the OH Radical by Coenzyme Q. A Theoretical and Experimental Study J. Espinosa-García and C. Gutiérrez-Merino pp 9712–9723 DOI: 10.1021/jp035927a

Blue-Shifted Hydrogen-Bonded Complexes CF3H−(HF)1≤n≤3 Alfred Karpfen and Eugene S. Kryachko pp 9724–9729 DOI: 10.1021/jp036048r Supporting Info

An ab Initio Investigation of the Ground and First Two Excited Electronic States of the Difluoromethyl Radical Peter S. Fudacz, Janell D. Dober, Dennis L. Jarman, Jean M. Standard, and Robert W. Quandt pp 9730–9735 DOI: 10.1021/jp0364203

Ultrafast Solvation Dynamics:  A View from the Solvent's Prospective Using a Novel Resonant-Pump, Nonresonant-Probe Technique David F. Underwood and David A. Blank p 9736 DOI: 10.1021/jp031015x

The Nucleation and Freezing of Dilute Nitric Acid Aerosols. D. B. Dickens and J. J. Sloan p 9736 DOI: 10.1021/jp031083j

Issue 46

Ultrafast Reaction between LiH and NH3 during H2 Storage in Li3N Yun Hang Hu and Eli Ruckenstein pp 9737–9739 DOI: 10.1021/jp036257b

Photophysics of 3-Substituted Benzanthrones:  Substituent and Solvent Control of Intersystem Crossing Peter Kapusta, Oldřich Machalický, Radim Hrdina, Miloš Nepraš, Matthew B. Zimmt, and Vlastimil Fidler pp 9740–9746 DOI: 10.1021/jp035610a Supporting Info

Photoinduced Electron-Transfer Processes of Tetrathiafulvalene-(Spacer)-(Naphthalenediimide)-(Spacer)-Tertrathiafulvalene Triads in Solution Xuefeng Guo, Zhenhai Gan, Hongxia Luo, Yasuyuki Araki, Deqing Zhang, Daoben Zhu, and Osamu Ito pp 9747–9753 DOI: 10.1021/jp0362638 Supporting Info

Pumping Rate and Surface Morphology Dependence of Ionization Processes in Matrix-Assisted Laser Desorption Ionization Yong Chen and Akos Vertes pp 9754–9761 DOI: 10.1021/jp035844u

Search for Low Energy Structures of Water Clusters (H2O)n, n = 20−22, 48, 123, and 293 Jan K. Kazimirski and Victoria Buch pp 9762–9775 DOI: 10.1021/jp0305436

Transition State Theory for Multichannel Addition Reactions:  Multifaceted Dividing Surfaces Yuri Georgievskii and Stephen J. Klippenstein pp 9776–9781 DOI: 10.1021/jp034564b

Thermal Decomposition of 2-Fluoroethanol:  Single Pulse Shock Tube and ab Initio Studies B. Rajakumar, K. P. J. Reddy, and E. Arunan pp 9782–9793 DOI: 10.1021/jp027323x Supporting Info

Pulse Radiolysis Study of the Reactions of Hydrogen Atoms in the Ionic Liquid Methyltributylammonium Bis[(trifluoromethyl)sulfonyl]imide Jan Grodkowski and Pedatsur NetaJames F. Wishart pp 9794–9799 DOI: 10.1021/jp035265p Supporting Info

Experimental Thermodynamics of Cluster Ions Composed of H2SO4 and H2O. 1. Positive Ions Karl D. Froyd and Edward R. Lovejoy pp 9800–9811 DOI: 10.1021/jp027803o

Experimental Thermodynamics of Cluster Ions Composed of H2SO4 and H2O. 2. Measurements and ab Initio Structures of Negative Ions Karl D. Froyd and Edward R. Lovejoy pp 9812–9824 DOI: 10.1021/jp0278059 Supporting Info

Theoretical Study of the C2(1Σg+,3Πu) + H2O Reaction Mechanism Jia-Hai Wang, Ke-Li Han, Guo-Zhong He, Zhuangjie Li, and Vernon R. Morris pp 9825–9833 DOI: 10.1021/jp0345912 Supporting Info

Oxyhalogen−Sulfur Chemistry:  Oxidation of N-Acetylcysteine by Chlorite and Acidic Bromate James DarkwaRotimi Olojo, Olufunke Olagunju, Adenike Otoikhian, and Reuben Simoyi pp 9834–9845 DOI: 10.1021/jp0349841

Mechanisms of Oscillatory Reactions Deduced from Bifurcation Diagrams Igor Schreiber and John Ross pp 9846–9859 DOI: 10.1021/jp035310t Supporting Info

Direct Observation of NADH Radical Cation Generated in Reactions with One-Electron Oxidants Jacek Zielonka, Andrzej Marcinek, Jan Adamus, and Jerzy Gbicki pp 9860–9864 DOI: 10.1021/jp035803y

Gas Phase Reactivity of Ni+ with Urea. Mass Spectrometry and Theoretical Studies L. Rodríguez-Santiago, M. Noguera, M. Sodupe, J. Y. Salpin, and J. Tortajada pp 9865–9874 DOI: 10.1021/jp036216f

Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions Laurence Leherte, Laurent Dury, and Daniel P. Vercauteren pp 9875–9886 DOI: 10.1021/jp022641h

Tensor Contraction Engine:  Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories So Hirata pp 9887–9897 DOI: 10.1021/jp034596z Supporting Info

Use of Periodic Boundary Conditions To Calculate Accurate β-Sheet Frequencies Using Density Functional Theory Stefan Franzen pp 9898–9902 DOI: 10.1021/jp035215k Supporting Info

Structure and Properties of the [Ru(bpy)(CN)4]2- Complex and Its Solvent Environment:  X-ray Diffraction and Density Functional Study Tünde Megyes, Gábor Schubert, Margit Kovács, Tamás Radnai, Tamás Grósz, Imre Bakó, Imre Pápai and Attila Horváth pp 9903–9909 DOI: 10.1021/jp0353439 Supporting Info

Correlation of an Alcohol's αC−D Stretch with Hydrogen Bond Strength in Complexes with Amines Nakul C. Maiti, Paul R. Carey, and Vernon E. Anderson pp 9910–9917 DOI: 10.1021/jp0349334 Supporting Info

Clusters of Group II−VI Materials:  CdiOi (i ≤ 15) Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, and Jesus M. Ugalde pp 9918–9923 DOI: 10.1021/jp035226d

14,15N NMR Shielding Constants from Density Functional Theory Elisa Fadda, Mark E. Casida, and Dennis R. Salahub pp 9924–9930 DOI: 10.1021/jp0346099 Supporting Info

Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals Florent Louis, Carlos A. Gonzalez, and Jean-Pierre Sawerysyn pp 9931–9936 DOI: 10.1021/jp0348272

Adiabatic Population Transfer with Control Fields Mustafa Demirplak and Stuart A. Rice pp 9937–9945 DOI: 10.1021/jp030708a

An Assessment of Theoretical Methods for the Calculation of Accurate Structures and S - N Bond Dissociation Energies of S-Nitrosothiols (RSNOs) Cristina Baciu and James W. Gauld pp 9946–9952 DOI: 10.1021/jp035205j Supporting Info

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 3. A Single Approach for X−H, X−X, and X−Y (X, Y = C, N, O, S, Halogen) Bonds Erin R. Johnson, Owen J. Clarkin, and Gino A. DiLabio pp 9953–9963 DOI: 10.1021/jp035315q Supporting Info

Predicting 13C NMR Spectra by DFT Calculations Alessandro Bagno, Federico Rastrelli, and Giacomo Saielli pp 9964–9973 DOI: 10.1021/jp0353284 Supporting Info

Gas-Phase Reactions between Diborane and Carbon Monoxide:  A Theoretical Study Shao-Wen Hu, Yi Wang, Xiang-Yun Wang, Ti-Wei Chu, and Xin-Qi Liu pp 9974–9983 DOI: 10.1021/jp035875p

Reactivity of [1,2-Benzisotellurazol-3(2H)-one] with Peroxynitrous Acid:  Comparison with Ebselen Analogues Djamaladdin G. MusaevKimihiko Hirao pp 9984–9990 DOI: 10.1021/jp035969z Supporting Info

Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods Xiao-Qian Yao, Xin-Juan Hou, Haijun Jiao, Hong-Wei Xiang, and Yong-Wang Li, pp 9991–9996 DOI: 10.1021/jp0361125 Supporting Info

Density-Functional Theory Calculations of Aqueous Redox Potentials of Fourth-Period Transition Metals Merle Uudsemaa and Toomas Tamm pp 9997–10003 DOI: 10.1021/jp0362741 Supporting Info

Stability and Aromaticity of BiNi Rings and Fullerenes Jon M. Matxain, Jesus M. Ugalde, M. D. Towler, and R. J. Needs pp 10004–10010 DOI: 10.1021/jp036296n

Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) Yirong Mo, Paul von Ragué Schleyer, Wei Wu, Menghai Lin, Qianer Zhang, and Jiali Gao pp 10011–10018 DOI: 10.1021/jp036560c Supporting Info

Issue 47

Coherent Control of Oscillatory Excitation Transfer in Dithia-1,5[3,3]anthracenophane by a Phase-Locked Femtosecond Pulse Pair Shin-ichiro Sato, Yoshinobu Nishimura, Yoshiteru Sakata, and Iwao Yamazaki pp 10019–10025 DOI: 10.1021/jp027452d

Photodissociation Studies of Mass-Selected Complex Cations Mg+(N,N-dimethylformamide)1,2 Haichuan Liu, Yihua Hu, and Shihe Yang pp 10026–10031 DOI: 10.1021/jp036110k

Photodegradation of Sulfonylurea Molecules:  Analytical and Theoretical DFT Studies Clémence Corminboeuf, Fabrice Carnal, Jacques Weber, Jean-Marc Chovelon, and Henry Chermette pp 10032–10038 DOI: 10.1021/jp035776b Supporting Info

Dimerization by Hydrogen Bonding and Photochemical Properties of Dipyridone Ayako Matsumoto, Kiminori Maeda, and Tatsuo Arai pp 10039–10045 DOI: 10.1021/jp034097y

Microstructure and Water Adsorbability of Aircraft Combustor Soots and Kerosene Flame Soots:  Toward an Aircraft-Generated Soot Laboratory Surrogate O. B. Popovicheva and N. M. PersiantsevaB. V. Kuznetsov, T. A. Rakhmanova, and N. K. ShonijaJ. Suzanne and D. Ferry pp 10046–10054 DOI: 10.1021/jp034402f

Low-Temperature Kinetics of Reactions of OH Radical with Ethene, Propene, and 1-Butene Andrei B. Vakhtin, James E. Murphy, and Stephen R. Leone pp 10055–10062 DOI: 10.1021/jp030230a

Kinetics and Mechanism of the Chlorine Dioxide-Tetrathionate Reaction Attila K. Horváth, István Nagypál, and Irving R. Epstein pp 10063–10068 DOI: 10.1021/jp0348629 Supporting Info

Kinetic Analysis of the Thermal Isomerizations Linking 1-(E)-Propenyl-2-methylcyclobutanes with (Z)- and (E)-1,5-Octadiene and 3-Ethylhexa-1,5-diene John E. Baldwin and Richard C. Burrell pp 10069–10073 DOI: 10.1021/jp030826y

Dynamics and Mechanism of Bromate Oscillators with 1,4-Cyclohexanedione István Szalai, Krisztina Kurin-Csörgei, Irving R. Epstein, and Miklós Orbán pp 10074–10081 DOI: 10.1021/jp0360523

Analytic and Variational Xα in the Slater−Roothaan Method Brett I. Dunlap pp 10082–10089 DOI: 10.1021/jp0221789

Electronic Energy and Multipolar Moments Characterize Amino Acid Side Chains into Chemically Related Groups Hugo J. Bohórquez, Mateo Obregón, Constanza Cárdenas, Eugenio Llanos, Carlos Suárez, José Luis Villaveces, and Manuel Elkin Patarroyo pp 10090–10097 DOI: 10.1021/jp034639b

Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO2, CO2-, SO3-) Peroxides with Solvent Effects Felipe Aparicio, Renato Contreras, Marcelo Galván, and Andrés Cedillo pp 10098–10104 DOI: 10.1021/jp034936g

Evaluation of the Hartree−Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters:  Comparison of the HFD and MP2 Intermolecular Potentials Carlos GonzalezEdward C. Lim pp 10105–10110 DOI: 10.1021/jp030587e

Density Functional Study of the Structures and Energies of CnP3- (n = 2−8) Clusters M. D. Chen, L. S. Zheng, and Q. E. ZhangM. H. Liu and C. T. Au pp 10111–10117 DOI: 10.1021/jp035790o

Chromium−Chromium Multiple Bonding in Cr2(CO)9 Se Li, Nancy A. Richardson, R. Bruce King, and Henry F. Schaefer III pp 10118–10125 DOI: 10.1021/jp030804b

Ab Initio Investigation of Structures and Stability of SinCm Clusters Zhen-Yi Jiang, Xiao-Hong Xu, Hai-Shun Wu, and Zhi-Hao Jin pp 10126–10131 DOI: 10.1021/jp0352940

Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity Anastasios I. Skoulidas and David S. Sholl pp 10132–10141 DOI: 10.1021/jp0354301

The Compressed Hydrogen Bond in a Molecular Proton Cage Donald B. DuPré pp 10142–10148 DOI: 10.1021/jp035476u Supporting Info

A Theoretical Study of C4B Isomers. The Interconversion of CCBCC and CCCCB via Cyclic C4B Andrew M. McAnoy, John H. Bowie, and Stephen J. Blanksby pp 10149–10153 DOI: 10.1021/jp030717j

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory So Hirata, Chang-Guo Zhan, Edoardo Aprà, Theresa L. Windus, and David A. Dixon pp 10154–10158 DOI: 10.1021/jp035667x

Rearrangements of 2-Nitrobenzyl Compounds. 2. Substituent Effects on the Reactions of the Quinonoid Intermediates Yuri V. Il'ichev pp 10159–10170 DOI: 10.1021/jp0357121 Supporting Info

Theoretical Study of the Fragmentation of the β-Lactam Ring:  Ozonolysis of 3-Methoxy-4-methyl-N-(ethylideneamino)-2-azetidinone Diego Ardura and Tomás L. Sordo pp 10171–10176 DOI: 10.1021/jp035796d

Lithium-pyrazole-3,4,5-tricarbonitrile:  Ion Pairing and Lithium Ion Affinity Studies Henrik Markusson, Stéphane Béranger, Patrik Johansson, Michel Armand, and Per Jacobsson pp 10177–10183 DOI: 10.1021/jp035860r Supporting Info

Computational Study of the Interaction in X-(CH3NH2)n Clusters (X = F, Cl; n = 1−4). The Balance between Ion−Molecule and Molecule−Molecule Interactions Enrique M. Cabaleiro-LagoJose M. Hermida-RamónJesús Rodríguez-Otero pp 10184–10190 DOI: 10.1021/jp036104o

Effect of the Conformational Kinetic Energy and the Rotovibrational Coupling in the Conformational Population of Bioactive Compounds A. Niño, C. Muñoz-Caro, M. Mora, and S. Reyes pp 10191–10198 DOI: 10.1021/jp036486y

Assessment of Quantum Mechanical Models Based on Resolved Orbital Momentum Distributions of n-Butane in the Outer Valence Shell Feng Wang pp 10199–10207 DOI: 10.1021/jp0363904 Supporting Info

An Alternative Mechanism for the Dimerization of Formic Acid Nicole R. Brinkmann, Gregory S. Tschumper, Ge Yan, and Henry F. Schaefer, III pp 10208–10216 DOI: 10.1021/jp031043f Supporting Info

NMR Evidence of Weak Continuous Transitions in Water and Aqueous Electrolyte Solutions Stephanie R. Dillon and Ralph C. Dougherty pp 10217–10220 DOI: 10.1021/jp030812s

Comparison of Gas-Phase and Solution-Phase Reactions of Dimethyl Sulfide and 2-(Methylthio)ethanol with Hydroxyl Radical Michael L. McKee: p 10221 DOI: 10.1021/jp031094c

Issue 48

Thiophosgene, A Molecule Tailor-Made for Testing Fundamental Theoretical Concepts of Radiationless Transitions:  Intramolecular Dynamics of S1 Cl2CS Takashige Fujiwara, David C. Moule, and Edward C. Lim pp 10223–10227 DOI: 10.1021/jp0309264

Photoinduced Electron Transfer in Bianthryl and Cyanobianthryl in Solution:  The Case for a High-Frequency Intramolecular Reaction Coordinate S. A. Kovalenko, J. L. Pérez Lustres, N. P. Ernsting, and W. Rettig pp 10228–10232 DOI: 10.1021/jp026802t

Dynamics of CHFClBr and CDFClBr Inside a Thiomethylated Cryptophane, Studied by 19F−1H CSA-DD Cross-Correlated Relaxation and 2H Quadrupolar Relaxation Measurements Jeanne Crassous and Sabine Hediger pp 10233–10240 DOI: 10.1021/jp0305685

Fluctuation-Dissipation Theorem for Chemical Reactions near a Critical Point James K. Baird and Yeong Woo Kim pp 10241–10242 DOI: 10.1021/jp030870d

Photophysics of Some Disubstituted Indoles and Their Involvements in Photoinduced Electron Transfer Reactions S. K. Pal, T. Bhattacharya, T. Misra, R. D. Saini, and T. Ganguly pp 10243–10249 DOI: 10.1021/jp0311005

Time-Dependent Raman Analysis of Metal-to-Ligand Charge Transfer Excited States:  Application to Radiative and NonRadiative Decay Darla Graff Thompson, Jon R. Schoonover, Cliff J. Timpson, and Thomas J. Meyer pp 10250–10260 DOI: 10.1021/jp0303366 Supporting Info

Prediction of Solvent Effects on Vibrational Absorption Intensities and Raman Activities in Solution within the Polarizable Continuum Model:  A Study on Push−Pull Molecules Stefano Corni, Chiara Cappelli, Mirella Del Zoppo, and Jacopo Tomasi pp 10261–10271 DOI: 10.1021/jp034960u Supporting Info

Correlation of the Vibrational Spectra of Isotopomers:  Theory and Application Anan Wu and Dieter Cremer pp 10272–10279 DOI: 10.1021/jp030653c

The Spectroscopic Consequences of C−H···π H-Bonding:  C6H6−(C4H2)n Clusters with n = 1 and 2 Christopher Ramos, Paul R. Winter, Jaime A. Stearns, and Timothy S. Zwier pp 10280–10287 DOI: 10.1021/jp036204u

Kinetics of CCN Radical Reactions with a Series of Normal Alkanes Zhiqiang Zhu, Zhiqiang Zhang, Cunshun Huang, Linsen Pei, Congxiang Chen, and Yang Chen pp 10288–10291 DOI: 10.1021/jp030763j

Kinetics of the Reaction of the CCl2 Biradical with Molecular Chlorine Sofya A. Kostina, Alexander A. Shestov, and Vadim D. Knyazev pp 10292–10295 DOI: 10.1021/jp0358432 Supporting Info

Effects of Temperature and Ionic Strength on the Rate and Equilibrium Constants for the Reaction I•aq + I-aq ↔ I2•-aq Yong Liu, Ramona L. Sheaffer, and John R. Barker pp 10296–10302 DOI: 10.1021/jp036126a

Guided Ion Beam and Ab Initio Studies of Platinum Chloride Cations R. Liyanage, M. L. Styles, R. A. J. O'Hair, and P. B. Armentrout pp 10303–10310 DOI: 10.1021/jp036265s

Spectroscopic Studies of Model Carbonyl Compounds in CO2:  Evidence for Cooperative C−H···O Interactions Marc A. Blatchford, Poovathinthodiyil Raveendran, and Scott L. Wallen pp 10311–10323 DOI: 10.1021/jp027208m

Valence Bond Formulations of the Identity Hydrogen Abstraction Reaction, X• + H−X‘ → X−H + X‘•, with Reactantlike and Productlike Complexes Richard D. Harcourt pp 10324–10329 DOI: 10.1021/jp0226937

Structure and Dynamics of the Cd2+ Ion in Aqueous Solution:  Ab Initio QM/MM Molecular Dynamics Simulation Chinapong Kritayakornupong, Kristof Plankensteiner, and Bernd M. Rode pp 10330–10334 DOI: 10.1021/jp0354548

Computational Study of Aluminum Chloride Activation for Toluene Chlorination S. R. Spencer, M. Zhang, and C. R. F. Lund pp 10335–10345 DOI: 10.1021/jp0351223

Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P. K. Chattaraj pp 10346–10352 DOI: 10.1021/jp035620b

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution Jean-Philip Piquemal, Nohad Gresh, and Claude Giessner-Prettre pp 10353–10359 DOI: 10.1021/jp035748t Supporting Info

Solvated Succinate Dianion:  Structures, Electron Binding Energies, and Dyson Orbitals Srikanth Kambalapalli and J. V. Ortiz pp 10360–10369 DOI: 10.1021/jp030802r

Hydrogen and Oxygen Adsorption on Rhn (n = 1−6) Clusters Daniela S. Mainardi and Perla B. Balbuena pp 10370–10380 DOI: 10.1021/jp036093z

Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the “Near Spectroscopic Accuracy”:  CO Interaction with Cu+/MFI Ota Bludský, Martin Šilhan, Dana Nachtigallová, and Petr Nachtigall pp 10381–10388 DOI: 10.1021/jp036504b

Cooperativity in Amide Hydrogen Bonding Chains. Relation between Energy, Position, and H-Bond Chain Length in Peptide and Protein Folding Models Nadya Kobko and J. J. Dannenberg pp 10389–10395 DOI: 10.1021/jp0365209 Supporting Info

In Pursuit of the Elusive Bond-Stretch Isomers by ab Initio Methods - Benzocyclobutene, Benzo[1,2:4,5]dicyclobutadiene, and Some Related Substituted Systems Ines Despotović, Mirjana Eckert-Maksić, Zvonimir B. Maksić, and David M. Smith pp 10396–10405 DOI: 10.1021/jp0305741

Effects of Hydrogen Bonding on the Acidity of Uracil Mariana Di Laudo, Sarah R. Whittleton, and Stacey D. Wetmore pp 10406–10413 DOI: 10.1021/jp035496w Supporting Info

Is the Cation/π Interaction in Alkaline-Earth-Metal Dication/Benzene Complexes a Covalent Interaction? Seiji Tsuzuki, Tadafumi Uchimaru, and Masuhiro Mikami pp 10414–10418 DOI: 10.1021/jp035654j

A Nonparametrized Ab Initio Determination of the Heat of Formation of Hydroxylamine, NH2OH David Feller and David A. Dixon pp 10419–10427 DOI: 10.1021/jp030738d

Stockholders Charge Partitioning Technique. A Reliable Electron Population Analysis Scheme to Predict Intramolecular Reactivity Sequence Ram Kinkar Roy pp 10428–10434 DOI: 10.1021/jp035848z

Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride Qian Shu Li and Qiong Luo pp 10435–10440 DOI: 10.1021/jp0360568

Chemistry in Stringland:  One-Dimensional Complexes of Main-Group Metal Ions with the Ligands NC2nX (X = N, CH; n = 0, 1, 2, 3) Simon Petrie pp 10441–10449 DOI: 10.1021/jp0361226

Structure and Thermodynamics of the Tin Dichloride Dimer - A Computational Study Jack B. Levy, Gábor Jancsó, and Magdolna Hargittai pp 10450–10455 DOI: 10.1021/jp036125i Supporting Info

Interactions between Neutral Molecules and Ca2+:  An Assessment of Theoretical Procedures Inés Corral, Otilia Mó, Manuel Yáñez, Anthony P. Scott, and Leo Radom pp 10456–10461 DOI: 10.1021/jp0363491

Addition Reactions of 1D and 3P Atomic Oxygen with Acetylene. Potential Energy Surfaces and Stability of the Primary Products. Is Oxirene Only a Triplet Molecule? A Theoretical Study Yvan Girard and Patrick Chaquin pp 10462–10470 DOI: 10.1021/jp021962q

Aromaticity vs Stoichiometry Ilie Fishtik and Ravindra Datta pp 10471–10476 DOI: 10.1021/jp036768y

Issue 49

Scientific Contributions of Charles S. Parmenter pp 10477–10479 DOI: 10.1021/jp031073i

Pleasures of Science with Students and Colleagues Charles S. Parmenter pp 10480–10483 DOI: 10.1021/jp031071y

Colleagues of Charles S. Parmenter p 10484 DOI: 10.1021/jp0310706

Publications of Charles S. Parmenter pp 10485–10489 DOI: 10.1021/jp031072q

Competition between Adiabatic and Nonadiabatic Pathways in the Photodissociation of Vibrationally Excited Ammonia Andreas Bach, J. Matthew Hutchison, Robert J. Holiday, and F. Fleming Crim pp 10490–10496 DOI: 10.1021/jp027396g

Theoretical Studies of the O(3P) + Methane Reaction Diego Troya, Ronald Z. Pascual, and George C. Schatz pp 10497–10506 DOI: 10.1021/jp034027r

Relaxation of the 61 Vibrational Level in 1B2u Benzene by Polyatomic Colliders at Ultralow Temperatures Eric R. Waclawik and Warren D. Lawrance pp 10507–10513 DOI: 10.1021/jp030067j

Probing Confined Water with Nonphotochemical Hole Burning Spectroscopy:  Aluminum Phthalocyanine Tetrasulfonate in Poly(2-hydroxyethyl methacrylate) N. C. Dang, T. Reinot, G. J. Small, and J. M. Hayes pp 10514–10520 DOI: 10.1021/jp0344895

Inclusion Complexes of 6-Bromo-2-Naphthol (Guest) and α-Cyclodextrin (Host):  Thermodynamics of the Binary Complex and First-Reported Dynamics of a Triplet-State Guest/Host2 Complex R. Elizabeth Brewster, Benjamin F. Teresa, and Merlyn D. Schuh pp 10521–10526 DOI: 10.1021/jp030253p

Quenching of I(2P1/2) by Cl2 and Cl Atoms over the Temperature Range 297−663 K Anatoly V. Komissarov and Michael C. Heaven pp 10527–10532 DOI: 10.1021/jp034556v

Rate Constants for D + C2H2 → C2HD + H at High Temperature:  Implications to the High Pressure Rate Constant for H + C2H2 → C2H3 J. V. Michael, M.-C. Su, J. W. Sutherland, L. B. Harding, and A. F. Wagner pp 10533–10543 DOI: 10.1021/jp035170n Supporting Info

On the Dissociation of van der Waals Clusters of X2−Cyclohexane (X = O, Cl) Following Charge-Transfer Excitation in the Ultraviolet Bradley F. Parsons and David W. Chandler pp 10544–10553 DOI: 10.1021/jp0301150

Toward Automated Cell Model Development through Information Theory A. Sayyed-Ahmad, K. Tuncay, and Peter J. Ortoleva pp 10554–10565 DOI: 10.1021/jp0302921

Assessing Intrinsic Side Chain Interactions between i and i + 4 Residues in Solvent-Free Peptides:  A Combinatorial Gas-Phase Approach Catherine A. Srebalus Barnes and David E. Clemmer pp 10566–10579 DOI: 10.1021/jp030519s

Microscopic Mechanism of Ultrafast Excited-State Intramolecular Proton Transfer:  A 30-fs Study of 2-(2‘-Hydroxyphenyl)benzothiazole Stefan Lochbrunner, Alexander J. Wurzer, and Eberhard Riedle pp 10580–10590 DOI: 10.1021/jp035203z

Ultrafast Excited-State Proton Transfer of 2-(2‘-Hydroxyphenyl)benzothiazole: Theoretical Analysis of the Skeletal Deformations and the Active Vibrational Modes Regina de Vivie-Riedle, Vincent De Waele, Lukas Kurtz, and Eberhard Riedle pp 10591–10599 DOI: 10.1021/jp035204r

Role of Surface Intramolecular Dynamics in the Efficiency of Energy Transfer in Ne Atom Collisions with a n-Hexylthiolate Self-Assembled Monolayer Tianying Yan, N. Isa, K. D. Gibson, S. J. Sibener, and William L. Hase pp 10600–10607 DOI: 10.1021/jp035115e

Velocity Map Ion Imaging of Chlorine Azide Photolysis:  Evidence for Photolytic Production of Cyclic-N3 N. Hansen and A. M. Wodtke pp 10608–10614 DOI: 10.1021/jp0303319

Sticking of Hyperthermal CO to the (0001) Face of Crystalline Ice A. Al-Halabi, A. W. Kleyn, E. F. van Dishoeck, M. C. van Hemert, and G. J. Kroes pp 10615–10624 DOI: 10.1021/jp030374p

The Kinetics of Methyl Loss from Ethylbenzene and Xylene Ions:  The Tropylium versus Benzylium Story Revisited Marcus Malow, Martin Penno, and Karl-Michael Weitzel pp 10625–10630 DOI: 10.1021/jp0348427

Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene Gad Fischer and I. G. Ross pp 10631–10636 DOI: 10.1021/jp034966j

Electronic Spectrum of Dicyanoacetylene. 2. Interpretation of the 2800 Å Transition Gad Fischer, G. Dana Johnson, D. A. Ramsay, and I. G. Ross pp 10637–10641 DOI: 10.1021/jp034967b

Low-Temperature Kinetics of the Reaction of the OH Radical with Hydrogen Peroxide Andrei B. Vakhtin, David C. McCabe, A. R. Ravishankara, and Stephen R. Leone pp 10642–10647 DOI: 10.1021/jp030424q

Lowest n,π* Triplet State of 2-Cyclopenten-1-one:  Cavity Ringdown Absorption Spectrum and Ring-Bending Potential-Energy Function Nathan R. Pillsbury, Jaebum Choo, Jaan Laane, and Stephen Drucker pp 10648–10654 DOI: 10.1021/jp0304430

Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S0, S1(n,π*), T1(n,π*), and T2(π,π*) States Jaebum Choo, Sunghwan Kim, Stephen Drucker, and Jaan Laane pp 10655–10659 DOI: 10.1021/jp030444s

Nonlinear-Infrared Responses of the N−H Mode of Pyrrole in Carbon Tetrachloride by Heterodyned and Stimulated Echoes Jianxin Chen, Jaehun Park, and Robin M. Hochstrasser pp 10660–10666 DOI: 10.1021/jp030468z

Mass-Analyzed Threshold Ionization of the trans-1-Naphthol−Water Complex:  Assignment of Vibrational Modes, Ionization Energy, and Binding Energy J. E. Braun and H. J. Neusser pp 10667–10673 DOI: 10.1021/jp0304677

Comparative Photophysics of C61H2 Isomers Stephen M. Anthony, Sergei M. Bachilo, and R. Bruce Weisman pp 10674–10679 DOI: 10.1021/jp035085f

Complexes of Importance to the Absorption of Solar Radiation Henrik G. Kjaergaard, Timothy W. Robinson, and Daryl L. HowardJohn S. DanielJill E. Headrick and Veronica Vaida pp 10680–10686 DOI: 10.1021/jp035098t Supporting Info

Probing Adsorption, Orientation and Conformational Changes of Cytochrome c on Fused Silica Surfaces with the Soret Band Y.-Y. Cheng, S. H. Lin, and H.-C. ChangM.-C. Su pp 10687–10694 DOI: 10.1021/jp0305178

Molecular Beams in Space:  Sources of OH(A→X) Emission in the Space Shuttle Environment Lawrence S. BernsteinYu-hui ChiuJames A. Gardner and A. Lyle BroadfootMarsha I. Lester and Maria TsiourisRainer A. Dressler and Edmond Murad pp 10695–10705 DOI: 10.1021/jp035143x

Quantum Energy Flow and trans-Stilbene Photoisomerization:  an Example of a Non-RRKM Reaction David M. Leitner, Benjamin Levine, Jason Quenneville, Todd J. Martínez, and Peter G. Wolynes pp 10706–10716 DOI: 10.1021/jp0305180 Supporting Info

Infrared and Ultraviolet Spectroscopy of Jet-Cooled ortho-, meta-, and para-Diethynylbenzene Jaime A. Stearns and Timothy S. Zwier pp 10717–10724 DOI: 10.1021/jp035168w

Hydrated Sugars in the Gas Phase:  Spectroscopy and Conformation of Singly Hydrated Phenyl β-d-Glucopyranoside Rebecca A. Jockusch, Romano T. Kroemer, Francis O. Talbot, and John P. Simons pp 10725–10732 DOI: 10.1021/jp0351730

Reactivity of the CF3CFHO Radical:  Thermal Decomposition and Reaction with O2 Fuxiang Wu and Robert W. Carr pp 10733–10742 DOI: 10.1021/jp030566k

Isotopomer-Selective Overtone Spectroscopy of Jet-Cooled Benzene by Ionization Detected IR + UV Double Resonance:  The N = 2 CH Chromophore Absorption of 12C6H6 and 13C12C5H6 near 6000 cm-1 Michael Hippler, Robert Pfab, and Martin Quack pp 10743–10752 DOI: 10.1021/jp0305640

High Resolution Electronic Spectrum of the N2 van der Waals Complex of p-Difluorobenzene. Structure and Internal Motion Martin SchäferCheolhwa Kang and David W. Pratt pp 10753–10758 DOI: 10.1021/jp035201e

Rovibrational Energy Transfer in the 4νCH Manifold of Acetylene, Viewed by IR−UV Double Resonance Spectroscopy. 1. Foundation Studies at Low J Mark A. Payne, Angela P. Milce, Michael J. Frost, and Brian J. Orr pp 10759–10770 DOI: 10.1021/jp035224t

CH Stretching Overtone Spectra of Fluorine Substituted Toluenes Zimei Rong, Chenxi Zhu, and Bryan R. Henry pp 10771–10780 DOI: 10.1021/jp0305887

Spectroscopic Investigation on the Microscopic Solvation Effect on the Intramolecular Charge-Transfer Process of (p-Cyanophenyl)pentamethyldisilane in Supersonic Jets Haruki Ishikawa, Masuyuki Sugiyama, Yoichi Shimanuki, Yuko Tajima, Wataru Setaka, Mitsuo Kira, and Naohiko Mikami pp 10781–10786 DOI: 10.1021/jp035270t

Picosecond Time-Resolved Coherent Anti-Stokes Raman Spectroscopy of the Artificial Bacteriorhodopsin Pigment, BR6.11 Andrew C. Terentis, Yidong Zhou, and George H. AtkinsonLaszlo Ujj pp 10787–10797 DOI: 10.1021/jp030612g

Hydrogen-Bond Dynamics in the Excited State of Coumarin 102−Aniline Hydrogen-Bonded Complex Dipak K. Palit, Tieqiao Zhang, Shigeichi Kumazaki, and Keitaro Yoshihara pp 10798–10804 DOI: 10.1021/jp030633a

Solvation of HF by Molecular Hydrogen:  Helium Nanodroplet Vibrational Spectroscopy D. T. Moore and R. E. Miller pp 10805–10812 DOI: 10.1021/jp0306343

Semiempirical Model of Vibrational Relaxation for Estimating Absolute Rate Coefficients Scott H. KableAlan E. W. Knight pp 10813–10825 DOI: 10.1021/jp035516u Supporting Info

Rotational Changes Accompanying Vibrational Transfer in Low-Energy Collisions between Benzene and H2, D2, and CH4 Eric R. Waclawik and Warren D. Lawrance pp 10826–10833 DOI: 10.1021/jp035560+

Kinetic Study of the Reaction of Acetaldehyde with OH Jinjin Wang, Hongbing Chen, Graham P. Glass, and R. F. Curl pp 10834–10844 DOI: 10.1021/jp036114p

Collision Induced Dephasing in Fluorescence Quantum Beat of SO2(1B2) Min Zhang, Jun Han, Peng Liu, Don Muller, and Hai-Lung Dai pp 10845–10850 DOI: 10.1021/jp030957z

A Simplified Reduced-Dimensionality Study to Treat Reactions of the Type X + CZ3Y → XY + CZ3 Boutheïna Kerkeni and David C. Clary pp 10851–10856 DOI: 10.1021/jp0303725

Issue 50

Ultrafast Vibrational and Thermal Relaxation of Dye Molecules in Solutions Jian-Yong Liu, Wen-Hui Fan, Ke-Li Han, Wei-Qiao Deng, Da-Li Xu, and Nan-Quan Lou pp 10857–10861 DOI: 10.1021/jp034722z

Surface Coverage Effects on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley−Rideal Mechanism Anthony J. H. M. MeijerAndrew J. FisherDavid C. Clary pp 10862–10871 DOI: 10.1021/jp035809n

Dynamics of Molecules near Ionization Theis I. Sølling, Carsten Kötting, and Ahmed H. Zewail pp 10872–10887 DOI: 10.1021/jp030797r

Photodissociation Dynamics of Allyl Alcohol at 193 nm Tae Yeon Kang, Seung Keun Shin, and Hong Lae Kim pp 10888–10892 DOI: 10.1021/jp030589z

Reactivity of the Ground and Excited Spin−Orbit States for the Reaction of the F(2P3/2,2P1/2) with D2 Yan Zhang, Ting-Xian Xie, and Ke-Li Han pp 10893–10896 DOI: 10.1021/jp036118u

Femtosecond Photoelectron Imaging on Pyridine: Ultrafast Electronic Dephasing from the S1(nπ*) State and Rydberg State Energetics Masaaki TsubouchiToshinori Suzuki pp 10897–10903 DOI: 10.1021/jp036333a

Size-Dependent Reaction Cross Section of Protonated Water Clusters H+(H2O)n (n = 2−11) with D2O Satoru Yamaguchi, Satoshi Kudoh, Yoshiki Okada, Takaaki Orii, Kazuo Takeuchi, Takashi Ichikawa, and Hiromi Nakai pp 10904–10910 DOI: 10.1021/jp034129h

Structural Ambiguities Revisited in Two Bridged Ring Systems Exhibiting Enantiotopic Elements, Using Natural Abundance Deuterium NMR in Chiral Liquid Crystals Christie Aroulanda, Philippe Lesot, Denis Merlet, and Jacques Courtieu pp 10911–10918 DOI: 10.1021/jp030137m

Laboratory Infrared Observation of Linear C7S Carbon−Sulfur Cluster in Solid Argon Haiyan Wang, Jan Szczepanski, Philip J. Brucat, and Martin T. Vala pp 10919–10925 DOI: 10.1021/jp030752q

Nascent versus “Steady-State” Rovibrational Distributions in the Products of the O(3P) + O3(1A) Reaction P. J. S. B. Caridade, J. L. Llanio-Trujillo, and A. J. C. Varandas pp 10926–10932 DOI: 10.1021/jp030756v

High-Field/High-Frequency ESR Study of Gd@C82-I Ko Furukawa, Shingo Okubo, Haruhito Kato, Hisanori Shinohara, and Tatsuhisa Kato pp 10933–10937 DOI: 10.1021/jp035947c

Does PRODAN Possess a Planar or Twisted Charge-Transfer Excited State? Photophysical Properties of Two PRODAN Derivatives Bethany C. Lobo and Christopher J. Abelt pp 10938–10943 DOI: 10.1021/jp036013r Supporting Info

Photolysis of Matrix Isolated HONO/SO2 System. Identification and Infrared Spectra of Nitrososulfonic Acid HO(NO)SO2 and Hydroxysulfonyl HOSO2 Radical M. Wierzejewska and A. Olbert-Majkut pp 10944–10952 DOI: 10.1021/jp036073x Supporting Info

DFT Studies of the Resonance Raman Spectra of Ground and Excited Triplet State Free Base meso-Tetraphenylporphyrin (H2TPP) Roma E. Oakes and Steven E. J. Bell pp 10953–10959 DOI: 10.1021/jp0361780 Supporting Info

Rotationally Resolved (1 + 1‘) Resonance-Enhanced Multiphoton Ionization (REMPI) of CaR (R = H, D) in Supersonic Beams:  CaR X 2Σ+ (υ‘ ‘ = 0) → CaR* B 2Σ+ (υ‘= 0, 1) → CaR+ X 1Σ+ Khaled Gasmi, Reem M. Al-Tuwirqi, Stefan Skowronek, Helmut H. Telle, and Angel González Ureña pp 10960–10968 DOI: 10.1021/jp036351s Supporting Info

Vibrational Analysis of Vacuum Ultraviolet Mass-Analyzed Threshold Ionization Spectra of Phenylacetylene and Benzonitrile Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim pp 10969–10975 DOI: 10.1021/jp036391w

Dissociation of SO42-(H2O)n Clusters, n = 3−17 Richard L. Wong and Evan R. Williams pp 10976–10983 DOI: 10.1021/jp036583r

Discrimination of Rotational Isomers of 2-Phenylethanol by Dispersed Fluorescence Spectroscopy Sujit S. Panja and Tapas Chakraborty pp 10984–10987 DOI: 10.1021/jp037025f

Measurements of High-Temperature Silane Pyrolysis Using SiH4 IR Emission and SiH2 Laser Absorption Eric L. Petersen and Mark W. Crofton pp 10988–10995 DOI: 10.1021/jp0302663

High Temperature Reaction of S + SO2 → SO + SO: Implication of S2O2 Intermediate Complex Formation Yoshinori Murakami, Shouichi Onishi, Takaomi Kobayashi, Nobuyuki Fujii, Nobuyasu Isshiki, Kentaro Tsuchiya, Atsumu Tezaki, and Hiroyuki Matsui pp 10996–11000 DOI: 10.1021/jp030471i

Identification of the CH + O2 → OH(A) + CO Reaction as the Source of OH(A−X) Chemiluminescence in C2H2/O/H/O2 Atomic Flames and Determination of Its Absolute Rate Constant over the Range T = 296 to 511 K S. A. Carl, M. Van Poppel, and J. Peeters pp 11001–11007 DOI: 10.1021/jp035568j

Meandering Spiral Waves in the 1,4-Cyclohexanedione Belousov−Zhabotinsky System Catalyzed by Fe[batho(SO3)2]34-/3- Niklas Manz, Brent T. Ginn, and Oliver Steinbock pp 11008–11012 DOI: 10.1021/jp036008n

Experimental Study of NO Reaction with Isoprene Hydroxyalkyl Peroxy Radicals Dan Zhang, Renyi Zhang, and Simon W. North pp 11013–11019 DOI: 10.1021/jp0360016

Experiments and Calculations on Rate Coefficients for Pyrolysis of SO2 and the Reaction O + SO at High Temperatures Chih-Wei Lu, Yu-Jong Wu, and Yuan-Pern LeeR. S. Zhu and M. C. Lin pp 11020–11029 DOI: 10.1021/jp036025c

Adsorption of Gas-Phase Nitric Acid to n-Hexane Soot:  Thermodynamics and Mechanism Daniel G. Aubin and Jonathan P. Abbatt pp 11030–11037 DOI: 10.1021/jp036105g

Direct Observation of the Kinetics of an Atmospherically Important Reaction at the Air−Aqueous Interface Baagi T. Mmereki and D. J. Donaldson pp 11038–11042 DOI: 10.1021/jp036119m

Abstraction of Hydrogen from Methanol by Hydroxyl Radical in Subcritical and Supercritical Water Junbo Feng, Sudhir N. V. K. Aki, John E. Chateauneuf, and Joan F. Brennecke pp 11043–11048 DOI: 10.1021/jp036179s

Investigation of the Prototype Silylene Reaction, SiH2 + H2O (and D2O):  Time-Resolved Gas-Phase Kinetic Studies, Isotope Effects, RRKM Calculations, and Quantum Chemical Calculations of the Reaction Energy Surface Rosa BecerraJ. Pat CannadyRobin Walsh pp 11049–11056 DOI: 10.1021/jp036431w

Master Equation Models for the Pressure- and Temperature-Dependent Reactions HO + NO2 → HONO2 and HO + NO2 → HOONO David M. Golden, John R. Barker, and Lawrence L. Lohr pp 11057–11071 DOI: 10.1021/jp0353183

Formation of Hydrogen Peroxide in Photocatalytic Reactions Fumihide Shiraishi, Tsugunori Nakasako, and Zhaozhe Hua pp 11072–11081 DOI: 10.1021/jp036237+

Isodesmic Reactions for Transition States:  Reactions of Cl Atoms with Methane and Halogenated Methanes Vadim D. Knyazev pp 11082–11091 DOI: 10.1021/jp036281p Supporting Info

Theoretical Analysis on the Fundamental and Overtone OH Stretching Spectra of Several Simple Acids and Alcohols Kaito Takahashi, Michihiko Sugawara, and Satoshi Yabushita pp 11092–11101 DOI: 10.1021/jp0346965 Supporting Info

Unusual Magnetic Behavior of Six-Coordinate, Mixed-Ligand Re(II) Complexes:  Origin of a Strong Temperature-Independent Paramagnetism Kim R. Dunbar, Eric J. Schelter, Andrei V. Palii, Sergei M. Ostrovsky, Vadim Yu. Mirovitskii, Joshua M. Hudson, Mohammad A. Omary, Sophia I. Klokishner, and Boris S. Tsukerblat pp 11102–11111 DOI: 10.1021/jp030476f

The Heterolytic Dissociation of Neutral and Protonated Nitrous Acid Hong Wu and Rainer Glaser pp 11112–11119 DOI: 10.1021/jp035149m Supporting Info

Similarity and Chirality:  Quantum Chemical Study of Dissimilarity of Enantiomers Greet Boon, Christian Van Alsenoy, Frank De Proft, Patrick Bultinck, and Paul Geerlings pp 11120–11127 DOI: 10.1021/jp035930u

18-Crown-6 and Its Hydrates:  Bridging but Versatile Hydrogen Bonding. A Theoretical Study of Static and Dynamic Properties R. Schurhammer, P. Vayssière, and G. Wipff pp 11128–11138 DOI: 10.1021/jp036196h Supporting Info

Can Diarylethene Photochromism Be Explained by a Reaction Path Alone? A CASSCF Study with Model MMVB Dynamics Martial Boggio-Pasqua, Marcella Ravaglia, Michael J. Bearpark, Marco Garavelli, and Michael A. Robb pp 11139–11152 DOI: 10.1021/jp036862e Supporting Info

Bond Strengths in ChCl3- and ChOCl3- (Ch = S, Se, Te):  Experiment and Theory Kim C. Lobring, Changtong Hao, Jordan K. Forbes, Michael R. J. Ivanov, Steven M. Bachrach, and Lee S. Sunderlin pp 11153–11160 DOI: 10.1021/jp030388v

Theoretical and Electrochemical Study of the Quinone−Benzoic Acid Adduct Linked by Hydrogen Bonds Jorge Garza, Rubicelia Vargas, Martín Gómez, Ignacio González, and Felipe J. González pp 11161–11168 DOI: 10.1021/jp0351268

Ab Initio Study on Phenylacetylene in S1 and S2 Yoshiaki Amatatsu and Yasunori Hasebe pp 11169–11173 DOI: 10.1021/jp0355253

Ab Initio Study of the Deamination of Formamidine Christopher Flinn and Raymond A. PoirierW. Andrzej Sokalski pp 11174–11181 DOI: 10.1021/jp035677y Supporting Info

Phototriggered Linkage Isomerization in Ruthenium−Dimethylsulfoxyde Complexes:  Insights from Theory Ilaria Ciofini, Claude A. Daul, and Carlo Adamo pp 11182–11190 DOI: 10.1021/jp0307607

Ab Initio Study of Aromatic Side Chains of Amino Acids in Gas Phase and Solution David M. Rogers and Jonathan D. Hirst pp 11191–11200 DOI: 10.1021/jp036081d

Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol Jacob Overgaard, Mark P. Waller, James A. Platts, and David E. Hibbs pp 11201–11208 DOI: 10.1021/jp036269x Supporting Info

Isomerization and Dissociation of CHNS:  Quantum Mechanical Study Maria Wierzejewska and Jerzy Moc pp 11209–11216 DOI: 10.1021/jp030971b

Density Functional Theory Study of the Electronic State, Geometry, and Harmonic Frequencies for Linear CnP2 Clusters:  A Comparison with CnN2 K. Chuchev and J. J. BelBruno pp 11217–11222 DOI: 10.1021/jp030998v

Comprehensive Model for the Electronic Structures of 1,2,4-Cyclohexatriene and Related Compounds Patrick W. Musch, Daniel Scheidel, and Bernd Engels pp 11223–11230 DOI: 10.1021/jp037010h Supporting Info

Effect of the Nitrogen Heteroatom on the Excited State Properties of 1,4-Distyrylbenzene E. Marri, D. Pannacci, G. Galiazzo, U. Mazzucato, and A. Spalletti pp 11231–11238 DOI: 10.1021/jp035401q Supporting Info

An FT-IR Study of Crown Ether−Water Complexation in Supercritical CO2 Anne Rustenholtz, John L. Fulton, and Chien M. Wai pp 11239–11244 DOI: 10.1021/jp035798y

IR Vaporization Mass Spectrometry of Aerosol Particles with Ionic Solutions:  The Problem of Ion−Ion Recombination Yury Dessiaterik, Theresa Nguyen, Tomas Baer, and Roger E. Miller pp 11245–11252 DOI: 10.1021/jp036171i

The Free Energy of Nanobubbles in Organic Liquids Siegfried Höfinger and Francesco Zerbetto pp 11253–11257 DOI: 10.1021/jp036392o

Comment on “Effects of Metal Ions Distinguishing between One-Step Hydrogen- and Electron-Transfer Mechanisms for the Radical-Scavenging Reaction of (+)-Catechin”5 Hong-Yu Zhang and Lan-Fen Wang pp 11258–11259 DOI: 10.1021/jp0343988

Four-Electron Three-Center Bonding:  One-Electron and Concerted Two-Electron Delocalizations into Bonding and Antibonding Molecular Orbitals Richard D. Harcourt p 11260 DOI: 10.1021/jp031143l

Issue 51

Evaluation of Activation Volumes for the Conversion of Peroxynitrous to Nitric Acid Reinhard Kissner, Chris Thomas, Mohamed S. A. Hamsa, Rudi van Eldik, and Willem H. Koppenol pp 11261–11263 DOI: 10.1021/jp0362988

Organometallic Complexes for Nonlinear Optics. 33.1 Electrochemical Switching of the Third-Order Nonlinearity Observed by Simultaneous Femtosecond Degenerate Four-Wave Mixing and Pump−Probe Measurements Clem E. Powell, Mark G. Humphrey, Marie P. Cifuentes, Joseph P. Morrall, Marek Samoc, and Barry Luther-Davies pp 11264–11266 DOI: 10.1021/jp0366217

Cages of Water Coordinating Kr in Aqueous Solution Randall A. LaViolette and Kristina L. CopelandLawrence R. Pratt pp 11267–11270 DOI: 10.1021/jp0359687

On the Dissociation of Aromatic Radical Anions in Solution. 1. Formulation and Application to p-Cyanochlorobenzene Radical Anion Damien Laage, Irene Burghardt, Thomas Sommerfeld, and and James T. Hynes pp 11271–11291 DOI: 10.1021/jp035637u

On the Dissociation of Aromatic Radical Anions in Solution. 2. Reaction Path and Rate Constant Analysis Irene Burghardt, Damien Laage, and James T. Hynes pp 11292–11306 DOI: 10.1021/jp035638m

Energetics and Dynamics of Naphthalene Polyaminic Derivatives. Influence of Structural Design in the Balance Static vs Dynamic Excimer Formation J. Seixas de Melo and J. PinaF. Pina, C. Lodeiro, A. J. Parola, and J. C. LimaM. Teresa Albelda, M. Paz Clares, and Enrique Garcia-EspañaConxa Soriano pp 11307–11318 DOI: 10.1021/jp036149p

Infrared Photodissociation Spectroscopy of Protonated Formic Acid and Acetic Acid Clusters Yoshiya Inokuchi and Nobuyuki Nishi pp 11319–11323 DOI: 10.1021/jp030475n

Mid- and Near-IR Electronic Absorption Spectrum of CoO Isolated in Solid Neon. Vibronic Data for Low-Lying Electronic States Delphine Danset and Laurent Manceron pp 11324–11330 DOI: 10.1021/jp0357626

Observation and Interpretation of Annulated Porphyrins:  Studies on the Photophysical Properties of meso-Tetraphenylmetalloporphyrins Joy E. Rogers, Kiet A. Nguyen, David C. Hufnagle, Daniel G. McLean, Weijie Su, Kristi M. Gossett, Aaron R. Burke, Sergei A. Vinogradov, Ruth Pachter, and Paul A. Fleitz pp 11331–11339 DOI: 10.1021/jp0354705

The Excited-State Symmetry Characteristics of Platinum Phenylacetylene Compounds Luke A. Emmert, Wonsook Choi, Jason A. Marshall, Jing Yang, Lauren A. Meyer, and James A. Brozik pp 11340–11346 DOI: 10.1021/jp036309x

Permanent Dipole of Metal−Benzene Molecules: Evidence for Long-Range Weakly Bound States? F. Rabilloud, D. Rayane, A. R. Allouche, R. Antoine, M. Aubert-Frécon, M. Broyer, I. Compagnon, and Ph. Dugourd pp 11347–11353 DOI: 10.1021/jp035403a

Anion of Tetrachloroethane (Tetra):  Fragmentation and Geminate Ion Kinetics in Liquid Methylcyclohexane (MCH) Rolf E. Bühler and Murat A. Quadir pp 11354–11360 DOI: 10.1021/jp030480r

Geminate Ion Kinetics for Hexa-, Penta- and Tetrachloroethane in Liquid Methylcyclohexane (MCH):  Effect of the Anion Lifetimes M. A. Quadir, T. Azuma, A. S. Domazou, Y. Katsumura, and R. E. Bühler pp 11361–11370 DOI: 10.1021/jp030481j

Infrared Spectra of Gallium Hydrides in Solid Hydrogen:  GaH1,2,3, Ga2H2,4,6, and the GaH2,4- Anions Xuefeng Wang and Lester Andrews pp 11371–11379 DOI: 10.1021/jp035393d

Matrix Isolation FTIR Spectroscopic and Density Functional Theoretical Studies of the Reactions of Magnesium Atoms with Methanol Zhengguo Huang, Mohua Chen, Qingnan Liu, and Mingfei Zhou pp 11380–11385 DOI: 10.1021/jp035652z

Quantum Mechanical Studies of CH3ClO3 Isomers and the CH3O2+ClO Reaction Pathways Evangelos Drougas, Abraham F. Jalbout, and Agnie M. Kosmas pp 11386–11390 DOI: 10.1021/jp030757n Supporting Info

Ab Initio Studies of Solvent Effects on Molecular Conformation and Vibrational Spectra of Diglycine Zwitterion G. Nandini and D. N. Sathyanarayana pp 11391–11400 DOI: 10.1021/jp030979l

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy of trans- and cis-1-C3H5Br: Ionization Energies and Vibrational Assignments for the Cations Mina Lee and Myung Soo Kim pp 11401–11408 DOI: 10.1021/jp0368278

Multiscale Ice Fluidity in NOx Photodesorption from Frozen Nitrate Solutions C. S. Boxe, A. J. Colussi, M. R. Hoffmann, D. Tan, J. Mastromarino, A. T. Case, S. T. Sandholm, and D. D. Davis pp 11409–11413 DOI: 10.1021/jp0349536

Experimental and Theoretical Investigations on the Methyl−Methyl Recombination Reaction Baoshan Wang, Hua Hou, Laurie M. Yoder, James T. Muckerman, and Christopher Fockenberg pp 11414–11426 DOI: 10.1021/jp030657h

Low-Energy Electron Attachment by Chloroalkanes Wiesława Barszczewska, Janina Kopyra, Jolanta Wnorowska, and Iwona Szamrej pp 11427–11432 DOI: 10.1021/jp0307001

Uptake Measurements of Dibasic Esters by Water Droplets and Determination of Their Henry's Law Constants Yasmine Katrib, Stéphane Le Calvé, and Philippe Mirabel pp 11433–11439 DOI: 10.1021/jp0368132

DFT Study on Nitration Mechanism of Benzene with Nitronium Ion Litao Chen, Heming Xiao, Jijun Xiao, and Xuedong Gong pp 11440–11444 DOI: 10.1021/jp030167p

A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods:  The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries Vildan Guner, Kelli S. Khuong, Andrew G. Leach, Patrick S. Lee, Michael D. Bartberger, and K. N. Houk pp 11445–11459 DOI: 10.1021/jp035501w Supporting Info

Thermochemistry of Furancarboxylic Acids Maria Victoria Roux, Manuel Temprado, Pilar Jiménez, Juan Pérez-Parajón, and Rafael Notario pp 11460–11467 DOI: 10.1021/jp030772s Supporting Info

Effects of Porphyrin Core Saddling, meso-Phenyl Twisting, and Counterions on the Optical Properties of meso-Tetraphenylporphyrin Diacids:  The [H4TPP](X)2 (X = F, Cl, Br, I) Series as a Case Study Angela Rosa, Giampaolo Ricciardi, Evert Jan Baerends, Andrea Romeo, and Luigi Monsù Scolaro pp 11468–11482 DOI: 10.1021/jp030999n Supporting Info

Application of Condensed Fukui Functions to Cobalt Macrocycle Complexes Gloria I. Cárdenas-Jirón and Eduardo Parra-Villalobos pp 11483–11488 DOI: 10.1021/jp030705y

Correlation of Dissociation Constants of 2- and 2,6-Substituted Anilines in Water by Methods Based on the Similarity Principle and Quantum-Chemistry Calculations Oldřich Pytela, Michal Otyepka, Jiří Kulhánek, Eva Otyepková, and Tat‘jana Nevěná pp 11489–11496 DOI: 10.1021/jp022664w

Formation of the Silicon Analogues of Isocyanic Acid, HNSiO, and Its Isomers by Neutral−Neutral Reactions of the Fragments:  A Computational Study P. Raghunath, Sanyasi Sitha, K. Bhanuprakash, and B. M. Choudary pp 11497–11504 DOI: 10.1021/jp035219p Supporting Info

Theoretical and Spectroscopic Study of a Series of Styryl-Substituted Terthiophenes Tracey M. Clarke, Keith C. Gordon, David L. Officer, Simon B. Hall, Gavin E. Collis, and Anthony K. Burrell pp 11505–11516 DOI: 10.1021/jp030619y Supporting Info

Proton Donor Is More Important Than Proton Acceptor in Hydrogen Bond Formation:  A Universal Equation for Calculation of Hydrogen Bond Strength Li Bian pp 11517–11524 DOI: 10.1021/jp035446r

Computational Studies of the Chemistry of Syn Acetaldehyde Oxide Keith T. Kuwata, Kristen L. Templeton, and Alam S. Hasson pp 11525–11532 DOI: 10.1021/jp035720h

Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic Acid Bases. A Theoretical Determination Nino Russo, Marirosa Toscano, and André Grand pp 11533–11538 DOI: 10.1021/jp0358681

Importance of Fourth-Order Zero-Field Splitting Terms in Random-Orientation EPR Spectra of Eu(II)-Doped Strontium Aluminate Hideto Matsuoka, Ko Furukawa, Kazunobu Sato, Daisuke Shiomi, Yoshitane Kojima, Ken Hirotsu, Nobuo Furuno, Tatsuhisa Kato, and Takeji Takui pp 11539–11546 DOI: 10.1021/jp030819+ Supporting Info

Ab Initio Studies of Static Dipole Polarizability of the Polymeric Beryllium Hydride Chain Ayjamal Abdurahman pp 11547–11552 DOI: 10.1021/jp035971q

π-Electron Currents Induced in Polycyclic Benzenoid Hydrocarbons and Their Relationship to Clar Structures Jun-ichi Aihara pp 11553–11557 DOI: 10.1021/jp0308918

Counterion and Temperature Effects on Aqueous Ionic Perfluoropolyether Micellar Solutions by Small-Angle Neutron Scattering C. M. C. Gambi, R. Giordano, A. Chittofrati, R. Pieri, P. Baglioni, and J. Teixeira pp 11558–11564 DOI: 10.1021/jp030922z

Computational Study of the Reactions of BH2+ with H2, Methane, Ethane, Ethylene, and Acetylene in the Gas Phase Xia Zeng and Gustavo E. Davico pp 11565–11576 DOI: 10.1021/jp036386s

Atomic Additivity of the Correlation Energy in Molecules by the DFT-B3LYP Scheme Danijela Barić and Zvonimir B. Maksić pp 11577–11586 DOI: 10.1021/jp036462r

Photoprocesses of p-Benzoquinones in Aqueous Solution Helmut Görner pp 11587–11595 DOI: 10.1021/jp030789a