Volume 108
Main Index

Issue 01

Surface-Induced Dissociation of Polyatomic Hydrocarbon Projectile Ions with Different Initial Internal Energy Content A. Qayyum, Z. Herman, T. Tepnual, C. Mair, S. Matt-Leubner, P. Scheier, and T. D. Märk pp 1–8 DOI: 10.1021/jp030747m

Photodissociation of Sulfur Dioxide:  The State Revisited K. L. Knappenberger, Jr. and A. W. Castleman, Jr. pp 9–14 DOI: 10.1021/jp030786y

Multipoint Fluorescence Quenching-Time Statistics for Single Molecules with Anomalous Diffusion Valeri Barsegov and Shaul Mukamel pp 15–24 DOI: 10.1021/jp030676r

Ultrafast Studies on the Photophysics of Matrix-Isolated Radical Cations of Polycyclic Aromatic Hydrocarbons Liang Zhao, Rui Lian, Ilya A. Shkrob, Robert A. Crowell, Stanislas Pommeret, Eric L. Chronister, An Dong Liu, and Alexander D. Trifunac pp 25–31 DOI: 10.1021/jp021832h Supporting Info

Optical Activity of 1-Butene, Butane, and Related Hydrocarbons Kenneth B. Wiberg, Yi-gui Wang, Patrick H. Vaccaro, James R. Cheeseman, Gary Trucks, and Michael J. Frisch pp 32–38 DOI: 10.1021/jp030361b Supporting Info

Sorption of Nitrogen Bases and XPS Study of Mesoporous Solid Acid SBA-15 Jeremy L. Smith, Richard G. Herman, Courtney R. Terenna, Matthew R. Galler, and Kamil Klier pp 39–46 DOI: 10.1021/jp0305990 Supporting Info

Microwave Spectrum and Molecular Structure of Etheneselenol Denis Petitprez, Jean Demaison, Georges Wlodarczak, El Hassan Riague, and Jean-Claude Guillemin pp 47–52 DOI: 10.1021/jp036061b Supporting Info

Multiphoton Intrapulse Interference 3:  Probing Microscopic Chemical Environments Johanna M. Dela Cruz, Igor Pastirk, Vadim V. Lozovoy, Katherine A. Walowicz, and Marcos Dantus pp 53–58 DOI: 10.1021/jp036150o Supporting Info

Molecular Association in Binary Mixtures of tert-Butyl Alcohol−Water and Tetrahydrofuran−Heavy Water Studied by Mass Spectrometry of Clusters from Liquid Droplets Toshiko Fukasawa, Yasunori Tominaga, and Akihiro Wakisaka pp 59–63 DOI: 10.1021/jp031011s

The Vibrational Spectrum of the Neutral (H2O)6 Precursor to the “Magic” (H2O)6- Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy Eric G. Diken, William H. Robertson, and Mark A. Johnson pp 64–68 DOI: 10.1021/jp0309973

Alanyl Side Chain Folding in Phenylalanine:  Conformational Assignments through Ultraviolet Rotational Band Contour Analysis Yonghoon Lee, Jiwon Jung, Bongsoo Kim, Patrick Butz, Lavina C. Snoek, Romano T. Kroemer, and John P. Simons pp 69–73 DOI: 10.1021/jp0368280

Kinetics of the CCO + NO and CCO + NO2 Reactions W. David Thweatt, Mark A. Erickson, and John F. Hershberger pp 74–79 DOI: 10.1021/jp0304125

Measurements of the Rate Constant of HO2 + NO2 + N2 → HO2NO2 + N2 Using Near-Infrared Wavelength-Modulation Spectroscopy and UV−Visible Absorption Spectroscopy Lance E. Christensen and Mitchio OkumuraStanley P. Sander, Randall R. Friedl, and Charles E. MillerJames J. Sloan pp 80–91 DOI: 10.1021/jp035905o

Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study Monica Leopoldini, Immaculada Prieto Pitarch, Nino Russo, and Marirosa Toscano pp 92–96 DOI: 10.1021/jp035901j Supporting Info

Theoretical Study of 1,3,4,6,7,9,9b-Heptaazaphenalene and Its Ten Derivatives Wenxu Zheng, Ning-Bew Wong, Weizhou Wang, Ge Zhou, and Anmin Tian pp 97–106 DOI: 10.1021/jp035558i Supporting Info

HM-IE:  Quantum Chemical Hybrid Methods for Calculating Interaction Energies Jeffery B. Klauda, Stephen L. Garrison, Jianwen Jiang, Gaurav Arora, and Stanley I. Sandler pp 107–112 DOI: 10.1021/jp035639e

Modeling Small Aluminum Chlorohydrate Polymers Vojislava Pophristic and Michael L. KleinMarian N. Holerca pp 113–120 DOI: 10.1021/jp0360422

Hydrogen Delocalization in Cyclic Water Clusters Margaret Mandziuk pp 121–126 DOI: 10.1021/jp035117z

The Scaling Ionic Partitioning Scheme for Estimating Electron Correlation Energy of A2-like and AX-Type Molecules Shuping Zhuo, Jichong Wei, and Guanzhi Ju pp 127–132 DOI: 10.1021/jp022674x

Theoretical Study of Magnesium Compounds:  The Schlenk Equilibrium in the Gas Phase and in the Presence of Et2O and THF Molecules Jaana Tammiku-Taul, Peeter Burk, and Ants Tuulmets pp 133–139 DOI: 10.1021/jp035653r Supporting Info

Quasiclassical Trajectory Calculations for the Reactions F + HCl, F + HBr, and F + HI Haya Kornweitz and Avigdor Persky pp 140–145 DOI: 10.1021/jp030748e

Ab Initio Calculations of the Structures and Vibrational Spectra of Ethene Complexes Bruce D. Alexander and Trevor J. Dines pp 146–156 DOI: 10.1021/jp0357020

Ab Initio Benchmark Study of (2-Pyridone)2, a Strongly Bound Doubly Hydrogen-Bonded Dimer Andreas Müller, Martin Losada, and Samuel Leutwyler pp 157–165 DOI: 10.1021/jp0361024

Ionization of Organic Acids in Dimethyl Sulfoxide Solution:  A Theoretical Ab Initio Calculation of the pKa Using a New Parametrization of the Polarizable Continuum Model Gizelle I. Almerindo, Daniel W. Tondo, and Josefredo R. Pliego Jr. pp 166–171 DOI: 10.1021/jp0361071

Quantum Chemical Determination of the Equilibrium Geometries and Harmonic Vibrational Frequencies of 1,1‘-, 1,2‘- and 2,2‘-Binaphthyl in Their Ground and Excited (1La) Electronic States Fangtong Zhang, George B. Bacskay, and Scott H. Kable pp 172–184 DOI: 10.1021/jp036271o Supporting Info

Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases:  Unexpected Interactions in N-Methyldichloroacetamide Sarah L. Hinchley, Heather E. Robertson, Lorna J. McLachlan, Carole A. Morrison, David W. H. Rankin, Stephen J. Simpson, and Emrys W. Thomas pp 185–193 DOI: 10.1021/jp036478h Supporting Info

Aromatic vs Diradical Character in the Transition States of the Cope Rearrangements of 1,5-Hexadiene and Its Cyano Derivatives Joshua J. Blavins, David L. Cooper, and Peter B. Karadakov pp 194–202 DOI: 10.1021/jp036660i

Stabilization of Zwitterions in Solution:  γ-Aminobutyric Acid (GABA) Deborah L. Crittenden, Mary Chebib, and Meredith J. T. Jordan pp 203–211 DOI: 10.1021/jp036700i Supporting Info

Structure and Stability of Small NaCn, NaCn+, and NaCn- Clusters:  A Theoretical Study Pilar Redondo, Carmen Barrientos, Alvaro Cimas, and Antonio Largo pp 212–224 DOI: 10.1021/jp036794w

LiClO4 Electrolyte Solvate Structures Wesley A. Henderson, Neil R. Brooks, William W. Brennessel, and Victor G. Young, Jr. pp 225–229 DOI: 10.1021/jp035836d Supporting Info

Dimerization of Electrochemically Generated Radical Ions under High Pressure Vladimir Mazine and Jürgen Heinze pp 230–235 DOI: 10.1021/jp0364147

Raman Spectroscopy of the Reaction of Sodium Chloride with Nitric Acid:  Sodium Nitrate Growth and Effect of Water Exposure. Christopher D. Zangmeister and Jeanne E. Pemberton: p 236 DOI: 10.1021/jp0214357

On the Stability of N5+N5- Stefan Fau, Kenneth J. Wilson, and Rodney J. Bartlett: p 236 DOI: 10.1021/jp036568m

Issue 02

Photochemistry of Diiodomethane in Solution Studied by Femtosecond and Nanosecond Laser Photolysis. Formation and Dark Reactions of the CH2I−I Isomer Photoproduct and Its Role in Cyclopropanation of Olefins Alexander N. Tarnovsky, Villy Sundström, Eva Åkesson, and Torbjörn Pascher pp 237–249 DOI: 10.1021/jp035406n Supporting Info

Intramolecular Photoinduced Electron-Transfer Processes in Tetrathienylethylene−Quaterthiophene−[60]Fullerene Triad in Solutions Ken-ichi Yamanaka, Mamoru Fujitsuka, Yasuyuki Araki, Osamu Ito, Toshihide Aoshima, Takanori Fukushima, and Tsutomu Miyashi pp 250–256 DOI: 10.1021/jp036932h Supporting Info

Modeling of the Optical Properties of Cofacial Chromophore Pairs:  Stilbenophane Johannes Gierschner, Hans-Georg Mack, Dieter Oelkrug, Isabella Waldner, and Hermann Rau pp 257–263 DOI: 10.1021/jp036952j

Photoinduced Redox Processes in Phthalocyanine Derivatives by Resonance Raman Spectroscopy H. Abramczyk, I. Szymczyk, G. Waliszewska, and A. Lebioda pp 264–274 DOI: 10.1021/jp021988h

Comparative Studies of Magnetic Field Effect on Radical Pairs Photogenerated by Electron Transfer from Biphenyl to Derivatives of Phenyl Pyrilium Salt and to Corresponding Thio Salts Partha Pratim Parui, N. Monoj, D. N. Nath, and Mihir Chowdhury pp 275–280 DOI: 10.1021/jp035038n

Time-Resolved Fluorescence of Salicylideneaniline Compounds in Solution Víctor Vargas C. pp 281–288 DOI: 10.1021/jp035461w

Peroxynitrite Reactions with Dimethylsulfide and Dimethylselenide:  An Experimental Study Yurii V. Geletii, Djamaladdin G. Musaev, Lyuba Khavrutskii, and Craig L. Hill pp 289–294 DOI: 10.1021/jp035955t

Free Radical Reactions Involving Cl•, Cl2-•, and SO4-• in the 248 nm Photolysis of Aqueous Solutions Containing S2O82- and Cl- Xiao-Ying Yu, Zhen-Chuan Bao, and John R. Barker pp 295–308 DOI: 10.1021/jp036211i

Effect of Pressure on the Proton-Transfer Rate from a Photoacid to a Solvent. 2. DCN2 in Propanol Liat Genosar, Pavel Leiderman, Nahum Koifman, and Dan Huppert pp 309–319 DOI: 10.1021/jp035099l

Effects of Dipole Orientations on Nonlinear Optical Properties of Oxo-Bridged Dinitroaniline Systems Ayan Datta and Swapan K. Pati pp 320–325 DOI: 10.1021/jp030801z

Proton Affinity of Lysine Homologues from the Extended Kinetic Method Olivia E. Schroeder, Erica J. Andriole, Krista L. Carver, Kathryn E. Colyer, and John C. Poutsma pp 326–332 DOI: 10.1021/jp0359182 Supporting Info

A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes Marc Noguera, Joan Bertran, and Mariona Sodupe pp 333–341 DOI: 10.1021/jp036573q

Condensation of Frontier Molecular Orbital Fukui Functions Felipe A. Bulat, Eduardo Chamorro, Patricio Fuentealba, and Alejandro Toro-Labbé pp 342–349 DOI: 10.1021/jp036416r

A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters Jingyi Shen and Timothy Hughbanks pp 350–357 DOI: 10.1021/jp0368029 Supporting Info

On the “Brown-Ring” Reaction Product via Density-Functional Theory Hsiu-Yao Cheng, Shyang Chang, and Po-Yu Tsai pp 358–361 DOI: 10.1021/jp031136x

Issue 03

The Impact of a Solvent and a Methyl Rotor on Timescales of Intramolecular Vibrational Energy Redistribution in Aromatic Molecules R. von Benten, O. Link, and B. AbelD. Schwarzer pp 363–367 DOI: 10.1021/jp030974o

Competition between Intramolecular Electron-Transfer and Energy-Transfer Processes in Photoexcited Azulene−C60 Dyad Takashi Makinoshima, Mamoru Fujitsuka, Mikio Sasaki, Yasuyuki Araki, Osamu Ito, Shunji Ito, and Noboru Morita pp 368–375 DOI: 10.1021/jp0342428 Supporting Info

Electrogenerated Chemiluminescence. 74. Photophysical, Electrochemical, and Electrogenerated Chemiluminescent Studies of Selected Nonplanar Pyrenophanes Rebecca Y. Lai, James J. Fleming, Brad L. Merner, Rudolf J. Vermeij, Graham J. Bodwell, and Allen J. Bard pp 376–383 DOI: 10.1021/jp0367981

Dispersed Fluorescence and Computational Study of the 2 × 193 nm Photodissociation of CHBr3 and CBr4 Benjamin J. Petro, Eric D. Tweeten, and Robert W. Quandt pp 384–391 DOI: 10.1021/jp035981r

Effects of Natural Cyclodextrins on the Photophysical Properties of Dibenzofuran-2-carboxylic Acid Pablo R. Sainz-Rozas, José Ramón Isasi, Miguel Sánchez, Gloria Tardajos, and Gustavo Gonzlez-Gaitano pp 392–402 DOI: 10.1021/jp035939w

Vibrational Spectra, Ab Initio Calculations, and Conformations of Bicyclo[3.3.0]oct-1,5-ene Daniel Autrey, Kristjan Haller, Jaan Laane, Cornelia Mlynek, and Henning Hopf pp 403–408 DOI: 10.1021/jp030940g

A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings:  A Study of Bicyclo[3.3.0]oct-1,5-ene Daniel Autrey, Niklas Meinander, and Jaan Laane pp 409–416 DOI: 10.1021/jp0309419

Empty Level Structure and Dissociative Electron Attachment Cross Sections in Saturated and Unsaturated Bromohydrocarbons Alberto Modelli and Derek Jones pp 417–424 DOI: 10.1021/jp036744r

N-Hydroxyphthalimides and Metal Cocatalysts for the Autoxidation of p-Xylene to Terephthalic Acid Basudeb Saha, Nobuyoshi Koshino, and James H. Espenson pp 425–431 DOI: 10.1021/jp035870s Supporting Info

New Rate Constants for D + H2 and H + D2 Between 1150 and 2100 K J. V. Michael, M.-C. Su, and J. W. Sutherland pp 432–437 DOI: 10.1021/jp030848k

Photodissociation of N2O4 Adsorbed on Amorphous and Crystalline Water−Ice Films Akihiro Yabushita, Yoshihiko Inoue, Takehito Senga, and Masahiro KawasakiShinri Sato pp 438–446 DOI: 10.1021/jp036670j

LIF Spectra of Cyclohexoxy Radical and Direct Kinetic Studies of Its Reaction with O2 Lei Zhang, Katherine A. Kitney, Melissa A. Ferenac, Wei Deng, and Theodore S. Dibble pp 447–454 DOI: 10.1021/jp036891p

π-Conjugated Electroactive Oligomers:  Energy and Electron Transducing Systems Dirk M. Guldi, Chuping Luo, and Angela SwartzRafael Gómez, José L. Segura, and Nazario Martín pp 455–467 DOI: 10.1021/jp034186a Supporting Info

Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation Xiaosong Li and H. Bernhard Schlegel pp 468–472 DOI: 10.1021/jp0365662

Theoretical Study of the Reaction Mechanism of BO, B2O2, and BS with H2 Chih-Hao Chin, Alexander M. Mebel, and Der-Yan Hwang pp 473–483 DOI: 10.1021/jp0357471

Use of DFT-Based Reactivity Descriptors for Rationalizing Radical Reactions:  A Critical Analysis Hue Minh Thi Nguyen, Jozef Peeters, and Minh Tho NguyenAsit K. Chandra pp 484–489 DOI: 10.1021/jp036079m Supporting Info

Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes Julianna Oláh, Frank De Proft, Tamás Veszprémi, and Paul Geerlings pp 490–499 DOI: 10.1021/jp0363390

Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane Denis Jacquemin pp 500–506 DOI: 10.1021/jp0364755

Isomerizations of Bicyclo[2.1.0]pent-2-ene and Tricyclo[2.1.0.02,5]pentane into Cyclopenta-1,3-diene:  A Computational Study by DFT and High-Level ab Initio Methods İlker Özkan, Armaan Kinal, and Metin Balci pp 507–514 DOI: 10.1021/jp036792b Supporting Info

Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase Robert J. Gdanitz, Wim Cardoen, Theresa L. Windus, and Jack Simons pp 515–518 DOI: 10.1021/jp036852d

Issue 04

Isomerization of Simple Alkoxyl Radicals:  New Temperature-Dependent Rate Data and Structure Activity Relationship David Johnson, Paola Cassanelli, and R. Anthony Cox pp 519–523 DOI: 10.1021/jp037196k

Quenching Mechanism of Excited Coronene by a Nitroxide Radical Studied by Probing Dynamic Electron Polarization Masaaki Mitsui, Yasuhiro Kobori, Akio Kawai, and Kinichi Obi pp 524–531 DOI: 10.1021/jp036685h

Molecular Dynamics Simulations of Normal Mode Vibrational Energy Transfer in Liquid Nitromethane Vinayak N. KabadiBetsy M. Rice pp 532–540 DOI: 10.1021/jp035975v

A Molecular Tetrad Allowing Efficient Energy Storage for 1.6 s at 163 K Dirk M. Guldi, Hiroshi Imahori, Koichi Tamaki, Yukiyasu Kashiwagi, Hiroko Yamada, Yoshiteru Sakata, and Shunichi Fukuzumi pp 541–548 DOI: 10.1021/jp036382n

Ultrafast Spectroscopic Investigation of the Charge Recombination Dynamics of Ion Pairs Formed upon Highly Exergonic Bimolecular Electron-Transfer Quenching:  Looking for the Normal Region Stéphane Pagès, Bernhard Lang, and Eric Vauthey pp 549–555 DOI: 10.1021/jp036796g

Mechanism and Dynamics of Interligand Electron Transfer in fac-[Re(MQ+)(CO)3(dmb)]2+. An Ultrafast Time-Resolved Visible and IR Absorption, Resonance Raman, and Emission Study (dmb = 4,4‘-Dimethyl-2,2‘-bipyridine, MQ+ = N-Methyl-4,4‘-bipyridinium) Davina J. Liard, Michael Busby, Ian R. Farrell, Pavel Matousek, Michael Towrie, and Antonín Vlek, Jr. pp 556–567 DOI: 10.1021/jp036822a

Vibronic Coupling between Soret and Higher Energy Excited States in Iron(II) Porphyrins:  Raman Excitation Profiles of A2g Modes in the Soret Region Tsuyoshi Egawa, Noriyuki Suzuki, Takashi Dokoh, Tsunehiko Higuchi, Hideo Shimada, Teizo Kitagawa, and Yuzuru Ishimura pp 568–577 DOI: 10.1021/jp0355612

Transient Spectroscopic Study of a Non-Kekulé Molecule Generated by Photochemical γ-Hydrogen Abstraction of Ethyl 4-Formyl-1,3-dimethylpyrazole-5-carboxylate Prakriti Ranjan Bangal, Naoto Tamai, Yasushi Yokoyama, and Hideyuki Tukada pp 578–585 DOI: 10.1021/jp036704n

11B Chemical Shift Anisotropies in Borates from 11B MAS, MQMAS, and Single-Crystal NMR Spectroscopy Michael Ryan Hansen, Thomas Vosegaard, Hans J. Jakobsen, and Jørgen Skibsted pp 586–594 DOI: 10.1021/jp030939h

Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules Kelling J. Donald, Willem H. Mulder, and László von Szentpály pp 595–606 DOI: 10.1021/jp035902b

Theoretical Study on the Reaction of OH Radicals with Polychlorinated Dibenzo-p-dioxins Jung Eun Lee and Wonyong ChoiByung Jin MhinKrishnan Balasubramanian pp 607–614 DOI: 10.1021/jp036084q Supporting Info

Atmospheric Chemistry of Perfluorinated Carboxylic Acids:  Reaction with OH Radicals and Atmospheric Lifetimes M. D. Hurley, M. P. Sulbaek Andersen, and T. J. WallingtonD. A. Ellis, J. W. Martin, and S. A. Mabury pp 615–620 DOI: 10.1021/jp036343b

Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry George A. Kaminski, Harry A. Stern, B. J. Berne, and Richard A. Friesner pp 621–627 DOI: 10.1021/jp0301103 Supporting Info

Metallo-Antiaromatic Al4Na4 and Al4Na3- Compounds:  A Theoretical Investigation Sharan Shetty, Dilip G. Kanhere, and Sourav Pal pp 628–631 DOI: 10.1021/jp0370122

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics Jingzhi Pu, Jiali Gao, and Donald G. Truhlar pp 632–650 DOI: 10.1021/jp036755k

Computational Investigation of HIO and HIO2 Isomers Nebojša BegovićZoran MarkovićSlobodan Anić and Ljiljana Kolar-Anić pp 651–657 DOI: 10.1021/jp034492o Supporting Info

Regioselectivity in the Chemical Reactions between Molecules and Protons:  A Quantum Fluid Density Functional Study P. K. Chattaraj and B. Maiti pp 658–664 DOI: 10.1021/jp035156a Supporting Info

Theoretical Study of Nitrogen-Rich BeN4 Compounds Li Ping Cheng and Qian Shu Li pp 665–670 DOI: 10.1021/jp035536w

Variable Electronic Coupling in Phenylacetylene Dendrimers:  The Role of Förster, Dexter, and Charge-Transfer Interactions Alexis L. Thompson, Kevin M. Gaab, Jianjun Xu, Christopher J. Bardeen, and Todd J. Martínez pp 671–682 DOI: 10.1021/jp030953u Supporting Info

Noble Gas Clusters Doped with a Metal Ion I:  Ab Initio Studies of Na+Arn Takeshi NagataMutsumi AoyagiSuehiro Iwata pp 683–690 DOI: 10.1021/jp036443h

Interplay of Conformational States and Nonbonded Interactions in Substituted Bithiophenes Guido Raos, Antonino Famulari, Stefano V. Meille, Maria C. Gallazzi, and Giuseppe Allegra pp 691–698 DOI: 10.1021/jp036614i

Trifluoromethyl Chloroformate, ClC(O)OCF3:  Structure, Conformation, and Vibrational Analysis Studied by Experimental and Theoretical Methods Mauricio F. Erben, Carlos O. Della Védova, Roland Boese, Helge Willner, and Heinz Oberhammer pp 699–706 DOI: 10.1021/jp036966p Supporting Info

Issue 05

Spin Biochemistry:  Magnetic Isotope Effect in the Reaction of Creatine Kinase with CH3HgCl Anatoly L. Buchachenko, Dmitri A. Kouznetsov, and Alexandre V. Shishkov pp 707–710 DOI: 10.1021/jp030450o

Powder Diffraction Indexing as a Pattern Recognition Problem:  A New Approach for Unit Cell Determination Based on an Artificial Neural Network Scott Habershon, Eugene Y. Cheung, Kenneth D. M. Harris, and Roy L. Johnston pp 711–716 DOI: 10.1021/jp0310596

Two-Dimensional Self-Diffusion of Alkylammonium Ions Located in the Interlayer Space of Tetrasilicicfluormica Miho Yamauchi, Shin'ichi Ishimaru, and Ryuichi Ikeda pp 717–720 DOI: 10.1021/jp035874x

Experimental and Computational Studies of the Infrared Spectra of 3,4-Benzotropone and Naphtho[2,3-c]tropone:  Medium Effects on the Molecular Structures of the Tropones Tadatake Sato, Hiroyuki Niino, and Masakazu Ohkita pp 721–726 DOI: 10.1021/jp035650e Supporting Info

Ultrafast Relaxation Process of Excited-State NH4 Radical in Ammonia Clusters Nobuhiro Okai, Akihiro Takahata, Masayuki Morita, Shinji Nonose, and Kiyokazu Fuke pp 727–733 DOI: 10.1021/jp030784d

Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations Markus Reiher, Georg Brehm, and Siegfried Schneider pp 734–742 DOI: 10.1021/jp0366116

Saving Measurement Time in 13C NMR Spectroscopy Sharif D. Kunikeev and Howard S. Taylor pp 743–753 DOI: 10.1021/jp031197v

Viscosity Dependence of the Magnetic Field Effect Due to the Δg Mechanism Yasutaka Kitahama, Masanobu Wakasa, and Yoshio Sakaguchi pp 754–757 DOI: 10.1021/jp030779+

Are Vibrationally Excited Molecules a Clue for the “O3 Deficit Problem” and “HOx Dilemma” in the Middle Atmosphere? A. J. C. Varandas pp 758–769 DOI: 10.1021/jp036321p

Experimental Determination of the H2SO4/HNO3/H2O Phase Diagram in Regions of Stratospheric Importance Keith D. Beyer, Anne R. Hansen, and Nick Raddatz pp 770–780 DOI: 10.1021/jp035572v Supporting Info

Parametrization of 2-Bromo-2-Chloro-1,1,1-Trifluoroethane (Halothane) and Hexafluoroethane for Nonbonded Interactions Zhanwu Liu, Yan Xu, Alexander C. Saladino, Troy Wymore, and Pei Tang pp 781–786 DOI: 10.1021/jp0368482 Supporting Info

Water Dimers in the Atmosphere II:  Results from the VRT(ASP-W)III Potential Surface Nir Goldman, Claude Leforestier, and R. J. Saykally pp 787–794 DOI: 10.1021/jp035360y Supporting Info

Atmospheric Chemistry of Pivalaldehyde and Isobutyraldehyde:  Kinetics and Mechanisms of Reactions with Cl Atoms, Fate of (CH3)3CC(O) and (CH3)2CHC(O) Radicals, and Self-Reaction Kinetics of (CH3)3CC(O)O2 and (CH3)2CHC(O)O2 Radicals Jean-Paul Le Crâne and Eric VillenaveMichael D. Hurley and Timothy J. WallingtonSatoshi Nishida, Kenshi Takahashi, and Yutaka Matsumi pp 795–805 DOI: 10.1021/jp036705f

Forward−Backward Quantum Dynamics for Time Correlation Functions Nancy Makri pp 806–812 DOI: 10.1021/jp0308615

Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water Zhengyu Zhou, Yun Shi, and Xinming Zhou pp 813–822 DOI: 10.1021/jp030642j

Theoretical Study of the Reaction Mechanism of Abstraction Reactions of Disilenes and Digermenes with Haloalkanes Ming-Der Su pp 823–832 DOI: 10.1021/jp031021t

The Application of the Effective Fragment Potential Method to Molecular Anion Solvation:  A Study of Ten Oxyanion−Water Clusters, A-(H2O)1-4 G. N. MerrillS. P. Webb pp 833–839 DOI: 10.1021/jp030970j Supporting Info

Theoretical Prediction of Properties of Triazidotri-s-triazine and Its Azido−Tetrazole Isomerism Wenxu Zheng, Ning-Bew Wong, Xiaoqin Liang, Xinping Long, and Anmin Tian pp 840–847 DOI: 10.1021/jp037078x

Insights into the Electronic Dynamics in Chemical Reactions Daniel Aktah, Daniele Passerone, and Michele Parrinello pp 848–854 DOI: 10.1021/jp036572y Supporting Info

Aromaticity of Planar B5- Anion in the MB5 (M = Li, Na, K, Rb, and Cs) and MB5+ (M = Be, Mg, Ca, and Sr) Clusters Qian Shu Li and Qiao Jin pp 855–860 DOI: 10.1021/jp036711b

Structure and Conformation of Perfluoromethyloxalate, CF3OC(O) - C(O)OCF3, in the Crystal and in the Gas Phase Carlos O. Della Védova, Roland Boese, Helge Willner, and Heinz Oberhammer pp 861–865 DOI: 10.1021/jp037045h

Characteristic Substituent-Shift Models for Carbon 1s Ionization Energies and Mean Dipole-Moment Derivatives Roberto L. A. Haiduke, Anselmo E. de Oliveira, Ney H. Moreira, and Roy E. Bruns pp 866–873 DOI: 10.1021/jp0309522

Thermochemistry of Silicon−Hydrogen Compounds Generalized from Quantum Chemical Calculations Hsi-Wu Wong, Juan Carlos Alva Nieto, Mark T. Swihart, and Linda J. Broadbelt pp 874–897 DOI: 10.1021/jp030727k Supporting Info

Structural and Topological Characterization of the Three-Electron Bond:  The SO Radicals Isabelle Fourré and Jacqueline Bergès pp 898–906 DOI: 10.1021/jp030915a

Unexpected IR Characteristics of Hydrogen Bonds in the 18-Crown-6-Ether Complex of the H3O+ Hydronium Ion. Can the Location of the Protons Be Specified? Evgenii S. Stoyanov and Christopher A. Reed pp 907–913 DOI: 10.1021/jp0368177

Modern Valence Bond Description of the Electronic Mechanisms of SN2 Identity Reactions Joshua J. Blavins, David L. Cooper, and Peter B. Karadakov pp 914–920 DOI: 10.1021/jp037348b Supporting Info

Hydrogen Bonding Ability of Azabenzenes toward Thioacetamide, Acetamide, and Water Jong Hyun Kim, Ho-Jin Lee, Eun-Jung Kim, Hee Jung Jung, and Young-Sang ChoiJeunghee ParkChang-Ju Yoon pp 921–927 DOI: 10.1021/jp035881l Supporting Info

Issue 06

Time Resolved FT EPR Identification of (E) and (Z) Conformational Isomers of Glycyl Radicals Formed upon Photoinduced Oxidation of Glycine Esters in Aqueous Solutions Peter Tarábek, Marija Bonifaić, Sergei Naumov, and Dieter Beckert pp 929–935 DOI: 10.1021/jp0367070

Energetics of Alkylbenzyl Radicals:  A Time-Resolved Photoacoustic Calorimetry Study Vânia S. F. Muralha, Rui M. Borges dos Santos, and José A. Martinho Simões pp 936–942 DOI: 10.1021/jp036293a

Photophysics of Methyl-Substituted Uracils and Thymines and Their Water Complexes in the Gas Phase Yonggang He, Chengyin Wu, and Wei Kong pp 943–949 DOI: 10.1021/jp036553o

A New Trans-to-Cis Photoisomerization Mechanism of Azobenzene on the S1(n,π*) Surface Eric Wei-Guang Diau pp 950–956 DOI: 10.1021/jp031149a

SQUID-Detected Liquid State NMR in Microtesla Fields Andreas H. Trabesinger, Robert McDermott, SeungKyun Lee, Michael Mück, John Clarke, and Alexander Pines pp 957–963 DOI: 10.1021/jp035181g

Photoionization of Nb3CO and Nb3(CO)2:  Is CO Molecularly or Dissociatively Adsorbed on Niobium? David B. Pedersen, David M. Rayner, and Benoit SimardMagdalene A. Addicoat, Mark A. Buntine, and Gregory F. MethaAndré Fielicke pp 964–970 DOI: 10.1021/jp036041+

Ejection of a Large Neutral Cluster from a Liquid Beam Surface Following IR Laser Irradiation Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 971–977 DOI: 10.1021/jp0363343 Supporting Info

Gas-Phase Reactions of Transition-Metal Ions with Hexafluorobenzene:  Room-Temperature Kinetics and Periodicities in Reactivity Doina Caraiman, Gregory K. Koyanagi, and Diethard K. Bohme pp 978–986 DOI: 10.1021/jp0307194

Pulse Radiolysis Study of Solvated Electron Pairing with Alkaline Earth Metals in Tetrahydrofuran. 3. Splitting of p-Like Excited States of Solvated Electron Perturbed by Metal Cations F. Renou, P. Archirel, P. Pernot, B. Lévy, and M. Mostafavi pp 987–995 DOI: 10.1021/jp035899w

A Joint Experimental and Theoretical Study on the Mechanisms of Methyl 2-Hydroxypropionate and Methyl 2-Hydroxyisobutyrate Decomposition in the Gas Phase Vicent S. Safont, Juan Andrés, and Raquel CastilloGabriel Chuchani, Alexandra Rotinov, Rosa M. Domínguez, and Armando Herize pp 996–1007 DOI: 10.1021/jp030985h

Improvement of the Zdanovskii−Stokes−Robinson Model for Mixtures Containing Solutes of Different Charge Types Simon L. CleggJohn H. Seinfeld pp 1008–1017 DOI: 10.1021/jp030827q Supporting Info

Oxyhalogen−Sulfur Chemistry:  Kinetics and Mechanism of the Oxidation of Thionicotinamide by Peracetic Acid Rotimi Olojo and Reuben H. Simoyi pp 1018–1023 DOI: 10.1021/jp036305s

Oxyhalogen−Sulfur Chemistry:  Kinetics and Mechanism of Oxidation of Amidinothiourea by Acidified Iodate1 Edward Chikwana and Reuben H. Simoyi pp 1024–1032 DOI: 10.1021/jp0367068

Generation and Characterization of New Fluoro-Substituted Carbenes Christophe Buron, Eric M. Tippmann, and Matthew S. Platz pp 1033–1041 DOI: 10.1021/jp0363848 Supporting Info

Gas-Phase Reactions of Bare and Ligated Uranium Ions with Sulfur Hexafluoride Glen P. Jackson, John K. Gibson, and Douglas C. Duckworth pp 1042–1051 DOI: 10.1021/jp037175q

Electronic Structure of LiH+ Revisited by a Model Potential-Type Method Sylvie Magnier pp 1052–1056 DOI: 10.1021/jp030833m

Charge Density Study of Naphthalene Based on X-ray Diffraction Data at Four Different Temperatures and Theoretical Calculations Jette Oddershede and Sine Larsen pp 1057–1063 DOI: 10.1021/jp036186g Supporting Info

Kinetics and Mechanism of O (3P) Reaction with CH3CHF2:  A Theoretical Study Qingzhu Zhang, R. Q. Zhang, and Yueshu Gu pp 1064–1068 DOI: 10.1021/jp036446u

Theoretical Study of Two-State Reactivity of Transition Metal Cations:  The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane Sandro Chiodo, Olga Kondakova, Maria del Carmen Michelini, Nino Russo, and Emilia SiciliaArantxa IrigorasJesus M. Ugalde pp 1069–1081 DOI: 10.1021/jp036558l

Complexation of Calix[4]arene Derivatives and Trivalent Cations in Dipolar Aprotic Media Angela F. Danil de Namor, Kholood Baron, Samir Chahine, and Olga Jafou pp 1082–1089 DOI: 10.1021/jp030197s

Photoionization of [Ru(bpy)3]2+:  A Catalytic Cycle with Water as Sacrificial Donor Martin Goez, Daniel von Ramin-Marro, Mohammad Hussein Othman Musa, and Martin Schiewek pp 1090–1100 DOI: 10.1021/jp036790r

Comments on “Theoretical Estimations of the 298 K Gas-Phase Acidities of the Pyrimidine-Based Nucleobases Uracil, Thymine, and Cytosine” Thérèse Zeegers-Huyskens, Asit K. Chandra, and Minh Tho Nguyen p 1101 DOI: 10.1021/jp035755h

Reply to “Comments on ‘Theoretical Estimations of the 298 K Gas-Phase Acidities of the Pyrimidine-Based Nucleobases Uracil, Thymine and Cytosine'” Yiqun Huang and Hilkka Kenttämaa p 1102 DOI: 10.1021/jp031183p

Issue 07

Identification of the (H-)(H2)12 Hydride Anion Cluster in Solid Hydrogen Xuefeng Wang and Lester Andrews pp 1103–1106 DOI: 10.1021/jp037382q

Water Dynamics:  Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations John B. Asbury, Tobias Steinel, C. Stromberg, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer pp 1107–1119 DOI: 10.1021/jp036266k

Unusually Large Dynamic Electron Polarization in an O2(1Δg)−2,2,6,6-Tetramethylpiperidine-1-oxyl Radical System Masaaki Mitsui, Keizo Takeda, Yasuhiro Kobori, Akio Kawai, and Kinichi Obi pp 1120–1126 DOI: 10.1021/jp035235m

Anionic Species (FH)xF- in Room-Temperature Molten Fluorides (CH3)4NF·mHF Yoshio Shodai, Shinji Kohara, Yasuo Ohishi, Minoru Inaba, and Akimasa Tasaka pp 1127–1132 DOI: 10.1021/jp036607u

Application of Fluorescence Spectroscopy To Study the State of Water in Aerosols Man Yee Choi, Chak K. Chan, and Yun-Hong Zhang pp 1133–1138 DOI: 10.1021/jp0355049

Reaction of OH with HO2NO2 (Peroxynitric Acid):  Rate Coefficients between 218 and 335 K and Product Yields at 298 K Elena Jiménez, Tomasz Gierczak, Harald Stark, James B. Burkholder, and A. R. Ravishankara pp 1139–1149 DOI: 10.1021/jp0363489

Kinetics of the Cl(2PJ) + C2H6 Reaction between 177 and 353 K Kevin M. Hickson and Leon F. Keyser pp 1150–1159 DOI: 10.1021/jp036458f

Branching Fractions for H2O Forming Channels of the Reaction of OH Radicals with Acetaldehyde N. I. Butkovskaya, A. Kukui, and G. Le Bras pp 1160–1168 DOI: 10.1021/jp036740m

Flash Photolysis of the Naphthyl Azides with UV−Vis and IR Detection of Intermediates Meng-Lin Tsao and Matthew S. Platz pp 1169–1176 DOI: 10.1021/jp037321s Supporting Info

Topological Descriptors of the Electron Density and the Electron Localization Function in Hydrogen Bond Dimers at Short Intermonomer Distances Luis F. Pacios pp 1177–1188 DOI: 10.1021/jp030978t

Electron Diffraction of Molecules in Specific Quantum States:  A Theoretical Study of Vibronically Excited s-Tetrazine Seol Ryu, Richard M. Stratt, Kyoung K. Baeck, and Peter M. Weber pp 1189–1199 DOI: 10.1021/jp031061x

Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory Ping Li, Yuxiang Bu, and Hongqi Ai pp 1200–1207 DOI: 10.1021/jp035951o Supporting Info

CASPT2//CASSCF and TDDFT//CASSCF Mapping of the Excited State Isomerization Path of a Minimal Model of the Retinal Chromophore Simona Fantacci, Annapaola Migani, and Massimo Olivucci pp 1208–1213 DOI: 10.1021/jp0362335

Theoretical Investigation of the Low- and High-Temperature MOVPE of Zinc Selenide Carlo Cavallotti, Davide Moscatelli, and Sergio Carrà pp 1214–1223 DOI: 10.1021/jp036280x

Isolated Impact of Ruffling on the Vibrational Spectrum of Ni Porphyrins. Diagnosing Out-of-Plane Distortions Hui-Hsu (Gavin) Tsai and M. Cather Simpson pp 1224–1232 DOI: 10.1021/jp036880w

A Molecular Orbital Study of the Conformational Properties of Tyramine and Phenethylamine Patricia R. Richardson, Simon P. Bates, and Anita C. Jones pp 1233–1241 DOI: 10.1021/jp036900u

A Quantum Chemical Study of Intramolecular Charge Transfer in a Closely-Spaced, Donor−Acceptor Molecule Ata Amini and Anthony Harriman pp 1242–1249 DOI: 10.1021/jp037039l

Theoretical Investigations of Anion−π Interactions:  The Role of Anions and the Nature of π Systems Dongwook Kim, P. Tarakeshwar, and Kwang S. Kim pp 1250–1258 DOI: 10.1021/jp037631a

Empirical Determination of the Harmonic Force Constants in Benzene. 3. The Harmonic Frequencies Svetoslav RashevDavid C. Moule pp 1259–1267 DOI: 10.1021/jp035976n

Oxidation of Alkali-Metal Atoms with Nitrous Oxide:  Molecular Mechanisms from First Principles Calculations Oksana Tishchenko, Christian Vinckier, and Minh Tho Nguyen pp 1268–1274 DOI: 10.1021/jp0307295 Supporting Info

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy:  A Theoretical Study Klaus B. Møller, Rossend Rey, and James T. Hynes pp 1275–1289 DOI: 10.1021/jp035935r

Density Functional Theory Studies of the Co(Cp)2|V(CO)6 Radical-Pair System Gerald M. Sando and Kenneth G. Spears pp 1290–1297 DOI: 10.1021/jp036383f

Can the Methoxyradical CH3O Act as Sink for Cl and ClO in the Atmosphere? Melanie Schnell, Max Mühlhäuser, and Sigrid D. Peyerimhoff pp 1298–1304 DOI: 10.1021/jp030988u

Guiding Function and Basis Function Optimization in Correlation Function Quantum Monte Carlo Calculations of Vibrational Excited States in Molecules Frederico V. Prudente, Luis S. Costa, and Paulo H. Acioli pp 1305–1311 DOI: 10.1021/jp036575a Supporting Info

Spectroscopic, Kinetic, and Structural Properties of Rotamers of the 2-Vinylpyridinium Ylide of Phenylchlorocarbene Roland Bonneau, Daniel Collado, Michel Dalibart, and Michael T. H. Liu pp 1312–1318 DOI: 10.1021/jp030991d

Issue 08

NMR Study on the Reorientational Relaxation in Supercritical Alcohols Tsuyoshi Yamaguchi, Nobuyuki Matubayasi, and Masaru Nakahara pp 1319–1324 DOI: 10.1021/jp030983x

Microfluidic Systems for the Belousov−Zhabotinsky Reaction Brent T. Ginn, Bettina Steinbock, Murat Kahveci, and Oliver Steinbock pp 1325–1332 DOI: 10.1021/jp0358883

Vibrational Population Relaxation and Dephasing Dynamics of Fe(CN)64- in D2O with Third-Order Nonlinear Infrared Spectroscopy Kaoru Ohta, Hiroaki Maekawa, and Keisuke Tominaga pp 1333–1341 DOI: 10.1021/jp0369847

Study on the Second Dissociation Channel of CS2+ by Using [1+1] Two-Photon Dissociation Limin Zhang, Feng Wang, Zhong Wang, Shuqin Yu, Shilin Liu, and Xingxiao Ma pp 1342–1347 DOI: 10.1021/jp036820q

Vibrational Dynamics of Terminal Acetylenes:  I. Comparison of the Intramolecular Vibrational Energy Redistribution Rate of Gases and the Total Relaxation Rate of Dilute Solutions at Room Temperature Hyun S. Yoo, Merrick J. DeWitt, and Brooks H. Pate pp 1348–1364 DOI: 10.1021/jp027543a

Vibrational Dynamics of Terminal Acetylenes:  II. Pathway for Vibrational Relaxation in Gas and Solution Hyun S. Yoo, Merrick J. DeWitt, and Brooks H. Pate pp 1365–1379 DOI: 10.1021/jp027546n

Vibrational Dynamics of Terminal Acetylenes:  III. Comparison of the Acetylenic C−H Stretch Intramolecular Vibrational-Energy Redistribution Rates in Ultracold Molecular Beams, Room-Temperature Gases, and Room-Temperature Dilute Solutions Hyun S. Yoo, David A. McWhorter, and Brooks H. Pate pp 1380–1387 DOI: 10.1021/jp0275443

Sub-Doppler High-Resolution Excitation Spectroscopy of Dibenzo-p-dioxin Masaaki BabaAtsushi Doi, Yoshio Tatamitani, Shunji Kasahara, and Hajime Katô pp 1388–1392 DOI: 10.1021/jp037246l

Matrix Reactivity of Zn, Cd, or Hg Atoms (M) in the Presence of Silane:  Photogeneration and Characterization of the Insertion Product HMSiH3 in a Solid Argon Matrix Victoria A. Macrae, Tim M. Greene, and Anthony J. Downs pp 1393–1402 DOI: 10.1021/jp0309769

3-Buteneselenol - The First Example of a Selenol with an Intramolecular Hydrogen Bond as Studied by Microwave Spectroscopy and Quantum Chemical Calculations Denis Petitprez, Jean Demaison, Georges Wlodarczak, Jean-Claude Guillemin, and Harald Møllendal pp 1403–1408 DOI: 10.1021/jp037414+ Supporting Info

Mechanism of the Reactions of Butenes with O(3P):  The Yields of CH3 and C2H5 Tatsuo Oguchi, Akira Ishizaki, Yukino Kakuta, and Hiroyuki MatsuiAkira Miyoshi pp 1409–1416 DOI: 10.1021/jp035251j

Kinetic Studies on the Reactions of Heptafluoropropanes with O(3P) and H Atoms at High Temperatures Osami Yamamoto, Kazuo Takahashi, and Tadaaki Inomata pp 1417–1424 DOI: 10.1021/jp036669k Supporting Info

Formation and Behavior of Fluorescent Lewis Acid−Base Exciplexes and Triplexes between 3-Aminostilbenes and Aliphatic Amines Frederick D. Lewis, Rajdeep S. Kalgutkar, and Todd L. Kurth pp 1425–1434 DOI: 10.1021/jp036723x Supporting Info

Molecular Model of Dimethylmethylphosphonate and Its Interactions with Water Aleksey Vishnyakov and Alexander V. Neimark pp 1435–1439 DOI: 10.1021/jp035708p Supporting Info

Theoretical Investigation of the 3,4-Ethylenedioxythiophene Dimer and Unsubstituted Heterocyclic Derivatives Carlos Alemán and Jordi Casanovas pp 1440–1447 DOI: 10.1021/jp0369600 Supporting Info

Gas-Phase Reactions between Silane and Water:  A Theoretical Study Shao-Wen Hu, Yi Wang, Xiang-Yun Wang, Tai-Wei Chu, and Xin-Qi Liu pp 1448–1459 DOI: 10.1021/jp036836g

Small Representative Benchmarks for Thermochemical Calculations Benjamin J. Lynch and Donald G. Truhlar: p 1460 DOI: 10.1021/jp0379190

Issue 09

Refractive Indices of Water and Aqueous Electrolyte Solutions under High Magnetic Fields Haruki Hosoda, Haruki Mori, Norihito Sogoshi, Akira Nagasawa, and Seiichiro Nakabayashi pp 1461–1464 DOI: 10.1021/jp0310145

Photophysical Properties and Rotational Relaxation Dynamics of Neutral Red Bound to β-Cyclodextrin M. K. Singh, H. Pal, A. S. R. Koti, and A. V. Sapre pp 1465–1474 DOI: 10.1021/jp035075e

Adjacent Effect on Positive Charge Transfer from Radical Cation of n-Dodecane to Scavenger Studied by Picosecond Pulse Radiolysis, Statistical Model, and Monte Carlo Simulation Akinori Saeki, Takahiro Kozawa, Yoichi Yoshida, and Seiichi Tagawa pp 1475–1481 DOI: 10.1021/jp036372m Supporting Info

Photodissociation of Bromoform at 248 nm:  Single and Multiphoton Processes Peng Zou, Jinian Shu, Trevor J. Sears, Gregory E. Hall, and Simon W. North pp 1482–1488 DOI: 10.1021/jp0310394

Dynamic-Absorption Spectral Contours:  Vibrational Phase-Dependent Resolution of Low-Frequency Coherent Wave-Packet Motion of IR144 on the Ground-State and Excited-State π → π* Surfaces Elizabeth A. Carson, William M. Diffey, Katherine R. Shelly, Sanela Lampa-Pastirk, Kevin L. Dillman, James M. Schleicher, and Warren F. Beck pp 1489–1500 DOI: 10.1021/jp035176c

Spectroscopy and Photophysics of Lumiflavins and Lumichromes Ewa Sikorska, Igor V. Khmelinskii, Wiesław Prukała, Siân L. Williams, Manisha Patel, David R. Worrall, Jose L. Bourdelande, Jacek Koput, and Marek Sikorski pp 1501–1508 DOI: 10.1021/jp037048u

“Structure Breaking” Effect of Hydrated Cs+ Christian F. Schwenk, Thomas S. Hofer, and Bernd M. Rode pp 1509–1514 DOI: 10.1021/jp037179v

Thermosolvatochromism of Phenol Blue in Polar and Nonpolar Solvents M. Adam Webb, B. Christine Morris, W. Daniel Edwards, Alex Blumenfeld, Xihua Zhao, and Jeanne L. McHale pp 1515–1523 DOI: 10.1021/jp036235p

Observation and Rovibrational Analysis of the Intermolecular HCl Libration Band in OC−HCl. Modeling of the Intermolecular Potential Energy Surface R. Wugt Larsen, F. Hegelund, and B. Nelander pp 1524–1530 DOI: 10.1021/jp036935u

Infrared Spectra and Density Functional Calculations of the Silver and Gold Thiocarbonyls:  MCS, M(CS)2, and M2CS (M = Ag and Au) in Solid Argon Qingyu Kong, Aihua Zeng, Mohua Chen, Qiang Xu, and Mingfei Zhou pp 1531–1536 DOI: 10.1021/jp0374049

Kinetics and Mechanism of the Reaction of the Hydroxyl Radical with h8-Isoprene and d8-Isoprene:  Isoprene Absorption Cross Sections, Rate Coefficients, and the Mechanism of Hydroperoxyl Radical Production P. Campuzano-Jost, M. B. Williams, L. D'Ottone, and A. J. Hynes pp 1537–1551 DOI: 10.1021/jp0363601 Supporting Info

One-Electron Oxidation of Selenourea in Aqueous Solution B. Mishra, D. K. Maity, K. I. Priyadarsini, H. Mohan, and J. P. Mittal pp 1552–1559 DOI: 10.1021/jp0371130

Heterogeneous Reaction of Gaseous Nitric Acid on γ-Phase Iron(III) Oxide Elizabeth K. Frinak, Sandra J. Wermeille, Courtney D. Mashburn, and Margaret A. TolbertChristopher J. Pursell pp 1560–1566 DOI: 10.1021/jp030807o

Uptake of H217O(g) and D2O(g) by Aqueous Sulfuric Acid Droplets Michael Gershenzon and Paul DavidovitsLeah R. Williams, Quan Shi, John T. Jayne, Charles E. Kolb, and Douglas R. Worsnop pp 1567–1573 DOI: 10.1021/jp036402l

The Reaction of O2+ + C8H10 (Ethylbenzene) as a Function of Pressure and Temperature. 2. Analysis of Collisional Energy Transfer of Highly Excited C8H10+ J. Troe, A. A. Viggiano, and S. Williams pp 1574–1581 DOI: 10.1021/jp031122r

Influence of Coligands on the EPR Hyperfine Coupling Constants of the Cu(I)−NO System − A Theoretical Study Christoph Freysoldt, Andreas Pöppl, and Joachim Reinhold pp 1582–1588 DOI: 10.1021/jp0363388

A Novel Relaxation Equation of Motion Robert D. Nielsen and Bruce H. Robinson pp 1589–1600 DOI: 10.1021/jp036645d Supporting Info

Conformational Stability of Lactonitrile−Water Complexes:  An ab Initio Study Roberto Rivelino and Sylvio Canuto pp 1601–1607 DOI: 10.1021/jp037177a

The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0−3), and Corresponding Anions:  Comparison with the Isoelectronic Complexes [X···YC≡CZ]- Andrew C. Simmonett, Steven E. Wheeler, and Henry F. Schaefer III pp 1608–1615 DOI: 10.1021/jp031240e Supporting Info

Dynamics of the S(1D) + H2 Insertion Reaction:  A Combined Quantum Mechanical and Quasiclassical Trajectory Study L. Bañares and F. J. AoizP. Honvault and J.-M. Launay pp 1616–1628 DOI: 10.1021/jp037109o

Comparison of Electronic Structure Theories for Solvated Molecules:  RISM-SCF versus PCM Hirofumi Sato and Shigeyoshi Sakaki pp 1629–1634 DOI: 10.1021/jp0374758

Issue 10

Effects of Na2SO4 and NaClO4 on the Molecular Organization of H2O Yoshikata Koga, Peter Westh, and Keiko Nishikawa pp 1635–1637 DOI: 10.1021/jp031247w

Effect of Water Vapor on the Combination and Disproportionation of Ethyl Radicals in the Gas Phase Pui-Teng HoweAskar Fahr and Allan H. Laufer pp 1638–1639 DOI: 10.1021/jp040048p

Relaxation Dynamics of Cascaded Linear Processes L. Kador, R. Bausinger, A. Leopold, D. Haarer, and W. Köhler pp 1640–1643 DOI: 10.1021/jp030963v

Transient Midinfrared Study of Light Induced Dissociation Reaction of Ru(dcbpy)(CO)2I2 in Solution Viivi Lehtovuori, Jukka Aumanen, Pasi Myllyperkiö, Matteo Rini, Erik T. J. Nibbering, and Jouko Korppi-Tommola pp 1644–1649 DOI: 10.1021/jp036492u

Photodissociation of CH3OCl to CH3O + Cl at 248 nm M. J. Krisch, L. R. McCunn, K. Takematsu, and L. J. ButlerF. R. BlaseJ. Shu pp 1650–1656 DOI: 10.1021/jp0372082

Photobleaching of Rhodamine 6G in Poly(vinyl alcohol) at the Ensemble and Single-Molecule Levels Rob Zondervan, Florian Kulzer, Mikhail A. Kol'chenko, and Michel Orrit pp 1657–1665 DOI: 10.1021/jp037222e

Molecular Dynamics Investigation of Transient Nucleation in the Freezing of Clusters of SeF6 Giles W. Turner, Yaroslav G. Chushak, and Lawrence S. Bartell pp 1666–1670 DOI: 10.1021/jp0312114

Quantitative Determination of Conformer Populations:  Assessment of Specific Rotation, Vibrational Absorption, and Vibrational Circular Dichroism in Substituted Butynes Jiangtao He, Ana Petrovich, and Prasad L. Polavarapu pp 1671–1680 DOI: 10.1021/jp030889g Supporting Info

Infrared Studies of the SO2 Clathrate Hydrate Zhenfeng Zhang and George E. Ewing pp 1681–1686 DOI: 10.1021/jp037019j

Carbon Dioxide Reforming of Methane Using DC Corona Discharge Plasma Reaction Ming-wei Li, Gen-hui Xu, Yi-ling Tian, Li Chen, and Hua-feng Fu pp 1687–1693 DOI: 10.1021/jp037008q Supporting Info

Thermochemical and Kinetic Analysis on the Reactions of Neopentyl and Hydroperoxy-Neopentyl Radicals with Oxygen:  Part I. OH and Initial Stable HC Product Formation Hongyan Sun and Joseph W. Bozzelli pp 1694–1711 DOI: 10.1021/jp030667i Supporting Info

Relating Hygroscopic Properties of Magnesium Nitrate to the Formation of Contact Ion Pairs Yun-Hong Zhang, Man Yee Choi, and Chak K. Chan pp 1712–1718 DOI: 10.1021/jp036524d

Reaction of Organic Peroxyl Radicals with •NO2 and •NO in Aqueous Solution:  Intermediacy of Organic Peroxynitrate and Peroxynitrite Species Sara Goldstein, Johan Lind, and Gabor Merenyi pp 1719–1725 DOI: 10.1021/jp037431z

Temperature Dependence of the Rate Constant for the Reaction F(2P) + Cl2 → FCl + Cl at T = 180−360 K Fred L. NesbittRegina J. Cody and Douglas A. DaltonVeronique Riffault, Yuri Bedjanian, and Georges Le Bras pp 1726–1730 DOI: 10.1021/jp030469r

Convergent Results from Experimental and Theoretical DFT Studies of the Intramolecular Rearrangement of Z-Hydrazones of 3-Acyl-1,2,4-Oxadiazoles Andrea Bottoni, Vincenzo Frenna, Camilla Zaira Lanza, Gabriella Macaluso, and Domenico Spinelli pp 1731–1740 DOI: 10.1021/jp0309668 Supporting Info

Energy Transfer from NH(a1Δ,v) to O2(X3Σg-):  Kinetics of Single Vibrational States Th. Martin and F. Stuhl pp 1741–1745 DOI: 10.1021/jp031138h

Kinetics of C2H Reactions with Hydrocarbons and Nitriles in the 104−296 K Temperature Range Boris Nizamov and Stephen R. Leone pp 1746–1752 DOI: 10.1021/jp031162v

Correlation of the Chemical Reactivity of Some Tetrazine Derivatives with Their Reactivity toward Ortho-positronium Atoms and Their LUMO Energies Béla LévayAndrás Kotschy and Zoltán Novák pp 1753–1756 DOI: 10.1021/jp0373649

Effect of Coordination Geometry on the Gas-Phase Reactivity of Four-Coordinate Divalent Metal Ion Complexes Marianny Y. Combariza and Richard W. Vachet pp 1757–1763 DOI: 10.1021/jp0373954

A Theory of Intervalence Band Stark Effects Thomas P. Treynor and Steven G. Boxer pp 1764–1778 DOI: 10.1021/jp035890u

Effect of Pressure on Proton Transfer Rate from a Photoacid to a Solvent. 3. 2-Naphthol and 2-Naphthol Monosulfonate Derivatives in Water Liat Genosar, Pavel Leiderman, Nahum Koifman, and Dan Huppert pp 1779–1789 DOI: 10.1021/jp0310910

Ab Initio Study on the Effects of the Substituent and the Functional Group on the Isomerization of H3CC(X)=Y and H2C(X)CH=Y (Y = SiH2, PH, S; X = H, CH3, NH2, OH, F) Chi-Hsiang Chuang and Min-Hsiung Lien pp 1790–1798 DOI: 10.1021/jp0371332 Supporting Info

Theoretical Study on the Blueshifting Halogen Bond Weizhou Wang, Ning-Bew Wong, Wenxu Zheng, and Anmin Tian pp 1799–1805 DOI: 10.1021/jp036769q

Is a π···H+···π Complex Hydrogen Bonded? Sławomir J. Grabowski, W. Andrzej Sokalski, and Jerzy Leszczynski pp 1806–1812 DOI: 10.1021/jp036770p

Electronic Properties of Palladium−Thiolate Complexes with Tiara-like Structures Katsuyuki Nobusada and Takayoshi Yamaki pp 1813–1817 DOI: 10.1021/jp036547s

Role of Initial Vibrational and Rotational Reactant Excitation for the Reaction Dynamics of H2(ν0,J0) with Si+(2P) Nihed Chaâbane, Holger Vach, and Pere Roca i Cabarrocas pp 1818–1825 DOI: 10.1021/jp034341l

Comparison of Fundamental and Harmonic Frequencies of First-Row Closed-Shell Diatomics Calculated Using Full ab Initio Methods and Composite Methods Ryan P. A. Bettens pp 1826–1829 DOI: 10.1021/jp035924y

Theoretical Study of the HXNY → XNYH (X,Y = O,S) Intramolecular Proton Transfer Reactions Bárbara Herrera and Alejandro Toro-Labbé pp 1830–1836 DOI: 10.1021/jp036415z

First Principles Treatment of Configuration Optimizations, Excited-State Properties, and Dynamic Third-Order Polarizabilities of Chloro-Metal Phthalocyanines MPcCl (M = Al, Ga, In) D.-S. Wu, W.-D. Cheng, X.-D. Li, Y.-Z. Lan, D.-G. Chen, Y.-C. Zhang, H. Zhang, and Y.-J. Gong pp 1837–1843 DOI: 10.1021/jp0365211

Fluorinated Dimethyl Ethers, CH2FOCH2F, CHF2OCHF2, and CF3OCHF2:  Unusual Conformational Properties Sonia E. Ulic and Heinz Oberhammer pp 1844–1850 DOI: 10.1021/jp0310605 Supporting Info

An Investigation of the BCP Potential Energy Surface Hyun Joo and Michael L. McKee pp 1851–1859 DOI: 10.1021/jp031170b

Muon Spin Rotation Studies of Enediynes Vasily S. Oganesyan, Andrew N. Cammidge, Gareth A. Hopkins, Fiona M. Cotterill, Ivan D. Reid, and Upali A. Jayasooriya pp 1860–1866 DOI: 10.1021/jp0362990

Kinetics of Base-Stacking Interactions and Proton Exchange of 6-Methylpurine Aqueous Solutions Rüdiger Polacek, Vitaly A. Buckin, Frieder Eggers, and Udo Kaatze pp 1867–1872 DOI: 10.1021/jp0310798

Issue 11

Picosecond Dynamics of the Photoexcited 6-Methoxyquinoline and 6-Hydroxyquinoline Molecules in Solution Olivier Poizat, Elisabeth Bardez, Guy Buntinx, and Valérie Alain pp 1873–1880 DOI: 10.1021/jp030964n

Photophysical Study of New Methanofullerene−TTF Dyads:  An Obvious Intramolecular Charge Transfer in the Ground States Hiroyuki Nishikawa, Shigeru Kojima, Takeshi Kodama, Isao Ikemoto, Shinzo Suzuki, Koichi Kikuchi, Mamoru Fujitsuka, Hongxia Luo, Yasuyuki Araki, and Osamu Ito pp 1881–1890 DOI: 10.1021/jp037145n

Catalytic Reduction of O2 by Pyrazine Derivatives Rong Wang, Takeyoshi Okajima, Fusao Kitamura, Susumu Kawauchi, Naoki Matsumoto, Thies Thiemann, Shuntaro Mataka, and Takeo Ohsaka pp 1891–1899 DOI: 10.1021/jp036024k

Photoinduced Electron and Energy Transfer Processes in a Bichromophoric Pyrene−Perylene Bisimide System Başak Kükrer Kaletaş, Rainer Dobrawa, Armin Sautter, Frank Würthner, Mikhail Zimine, Luisa De Cola, and René M. Williams pp 1900–1909 DOI: 10.1021/jp0372688

New Insights on the Excited-State Proton-Transfer Reactions of Betacarbolines:  Cationic Exciplex Formation Carmen Carmona, Manuel Balón, Antonio Sánchez Coronilla, and María A. Muñoz pp 1910–1918 DOI: 10.1021/jp030829a

Equilibrium Clusters of Metal Oxides Willem K. Kegel pp 1919–1922 DOI: 10.1021/jp0371229

Rydberg Series as Ionization Channels:  Photoabsorption and Photoionization of the Atmospherically Relevant Molecule NO E. Bustos, A. M. Velasco, I. Martín, and C. Lavín pp 1923–1929 DOI: 10.1021/jp022478q

Rotationally Resolved Infrared Laser Spectroscopy of (H2)n-HF and (D2)n-HF (n = 2−6) in Helium Nanodroplets David T. Moore and Roger E. Miller pp 1930–1937 DOI: 10.1021/jp0310403

Kinetics of the Reaction of Atomic Hydrogen with Cyanoacetylene from T = 200 to 298 K James K. Parker, Walter A. Payne, Regina J. Cody, and Louis J. Stief pp 1938–1945 DOI: 10.1021/jp037142a Supporting Info

Kinetics and Mechanism of Pyrolysis of Methyltrichlorosilane S. Hosein Mousavipour, Vahid Saheb, and Shapour Ramezani pp 1946–1952 DOI: 10.1021/jp0306592

Kinetics and Thermochemistry of the Hydroxycyclohexadienyl Radical Reaction with O2:  C6H6OH + O2 C6H6(OH)OO Sergey Y. Grebenkin and Lev N. Krasnoperov pp 1953–1963 DOI: 10.1021/jp030935c

Atmospheric Chemistry of CH3O(CF2CF2O)nCH3 (n = 1−3):  Kinetics and Mechanism of Oxidation Initiated by Cl Atoms and OH Radicals, IR Spectra, and Global Warming Potentials M. P. Sulbaek Andersen, M. D. Hurley, and T. J. WallingtonF. Blandini, N. R. Jensen, V. Librando, and J. HjorthG. Marchionni, M. Avataneo, and M. ViscaF. M. Nicolaisen and O. J. Nielsen pp 1964–1972 DOI: 10.1021/jp036615a

Atmospheric Chemistry of Fluorinated Alcohols:  Reaction with Cl Atoms and OH Radicals and Atmospheric Lifetimes M. D. Hurley and T. J. WallingtonM. P. Sulbaek AndersenD. A. Ellis, J. W. Martin, and S. A. Mabury pp 1973–1979 DOI: 10.1021/jp0373088

Oxidation of Alkyl Ions, CnH2n+1+ (n = 1−5), in Reactions with O2 and O3 in the Gas Phase Skip Williams, W. B. Knighton, Anthony J. Midey, and A. A. ViggianoStephan Irle, Qingfang Wang, and Keiji Morokuma pp 1980–1989 DOI: 10.1021/jp031099+

Pulsed ENDOR Study of Water Coordination to Gd3+ Complexes in Orientationally Disordered Systems Andrei V. Astashkin and Arnold M. RaitsimringPeter Caravan pp 1990–2001 DOI: 10.1021/jp0307811

Molecular Structures of Fluorinated Cyclobutenes:  A Coupled-Cluster Investigation Attila G. Császár pp 2002–2007 DOI: 10.1021/jp036124q

First-Principles Simulations of C−S Bond Cleavage in Rhenium Thioether Complexes Alessandra Magistrato, Patrick Maurer, Thomas Fässler, and Ursula Rothlisberger, pp 2008–2013 DOI: 10.1021/jp037932k Supporting Info

Dual Level Direct ab Initio and Density-Functional Theory Dynamics Study on the Unimolecular Decomposition of CH3OCH2 Radical Qian Shu Li, Yue Zhang, and Shaowen Zhang pp 2014–2019 DOI: 10.1021/jp037154w

Hydration of the Fluoride Anion:  Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations Chang-Guo Zhan and David A. Dixon pp 2020–2029 DOI: 10.1021/jp0311512 Supporting Info

Solvation Stages of HCl and HBr in Crystalline Phases with Methanol and Small Ethers:  Acid−Ether Cluster Complexes in Amorphous and Crystal Phases J. Paul Devlin, Joanna Sadlej, Maxwell Hollman, and Victoria Buch pp 2030–2043 DOI: 10.1021/jp036909w

s-Tetrazine in Aqueous Solution:  A Density Functional Study of Hydrogen Bonding and Electronic Excitations Michael Odelius, Barbara Kirchner, and Jürg Hutter pp 2044–2052 DOI: 10.1021/jp0368381 Supporting Info

Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires Johannes Neugebauer and Markus Reiher pp 2053–2061 DOI: 10.1021/jp036825n

The N2O·N2O, N2O·SO2, and (N2O)2·SO2 van der Waals Complexes:  An ab Initio Theoretical Analysis H. Valdés and J. A. Sordo pp 2062–2071 DOI: 10.1021/jp0367880 Supporting Info

Solution and Crystal Structures of Chiral Molecules Can Be Significantly Different:  tert-Butylphenylphosphinoselenoic Acid Feng Wang and Prasad L. PolavarapuJózef Drabowicz, Piotr Kiełbasinski, Marek J. Potrzebowski, and Marian MikołajczykMichał W. WieczorekWiesław W. Majzner and Izabella Łażewska pp 2072–2079 DOI: 10.1021/jp031270h Supporting Info

Dimers of Ethanol Volker Dyczmons pp 2080–2086 DOI: 10.1021/jp030930f

Effects of Solvent and Solute Polarizability on the Reorganization Energy of Electron Transfer Shikha Gupta and Dmitry V. Matyushov pp 2087–2096 DOI: 10.1021/jp036388c

Distortion of Electronic Structure in Solvated Molecules:  Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method Hirofumi Sato, Fumio Hirata, and Shigeyoshi Sakaki pp 2097–2102 DOI: 10.1021/jp036988b

Extent of Delocalization of Vibrational Modes in Liquids as a Result of Competition between Diagonal Disorder and Off-Diagonal Coupling Hajime Torii pp 2103–2107 DOI: 10.1021/jp037603s

Rarefied Basis Sets for the Calculation of Optical Tensors. 1. The Importance of Gradients on Hydrogen Atoms for the Raman Scattering Tensor Gérard Zuber and Werner Hug pp 2108–2118 DOI: 10.1021/jp031284n

Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy José R. B. Gomes, Maria D. M. C. Ribeiro da Silva, and Manuel A. V. Ribeiro da Silva pp 2119–2130 DOI: 10.1021/jp037996v

Proton Transfer Equilibria in Schiff Bases with Steric Repulsion I. Król-Starzomska, A. Filarowski, M. Rospenk, and A. KollS. Melikova pp 2131–2138 DOI: 10.1021/jp035009c Supporting Info

Gas-Phase Reactions of U+ and U2+ with O2 and H2O in a Quadrupole Ion Trap Glen P. Jackson, Fred L. King, Douglas E. Goeringer, and Douglas C. Duckworth: p 2139 DOI: 10.1021/jp040023q

Issue 12

Quantum Wave Packet Studies of the C(1D) + H2 → CH + H Reaction:  Integral Cross Section and Rate Constant Shi Ying Lin and Hua Guo pp 2141–2148 DOI: 10.1021/jp031184h

Doublet−Quartet Intersystem Crossing and Electron Transfer of Cobalt(II) Moieties in [LRuIII(L−L)CoIIL]5+ (L = 2,2‘:6‘,2‘ ‘-Terpyridine and L−L = A Bridging Ligand) Akio Yoshimura, Hiroaki Torieda, and Takeshi Ohno pp 2149–2154 DOI: 10.1021/jp0368637

Intramolecular Fluorescence Quenching of Tyrosine by the Peptide α-Carbonyl Group Revisited Melinda Noronha, João C. Lima, Pedro Lamosa, Helena Santos, Christopher Maycock, Rita Ventura, and António L. Maçanita pp 2155–2166 DOI: 10.1021/jp037125l

Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics:  Sampling Methods and Thermostat Considerations Evan Kelly, Michael Seth, and Tom Ziegler pp 2167–2180 DOI: 10.1021/jp036007v

Laser Spectroscopy of Cyanoacetylene−Mgn Complexes in Helium Nanodroplets: Multiple Isomers F. Dong and R. E. Miller pp 2181–2191 DOI: 10.1021/jp031194i

Mass Spectrometric and Computational Studies of Heterofullerenes ([C58Pt]-, [C59Pt]+) Obtained by Laser Ablation of Electrochemically Deposited Films Akari Hayashi, Yongming Xie, Josep M. Poblet, Josep M. Campanera, Carlito B. Lebrilla, and Alan L. Balch pp 2192–2198 DOI: 10.1021/jp035876h

Intramolecular Hydrogen Bonding and Double H-Atom Transfer in Peroxy and Alkoxy Radicals from Isoprene Theodore S. Dibble pp 2199–2207 DOI: 10.1021/jp0306702 Supporting Info

Prompt Chemistry of Alkenoxy Radical Products of the Double H-Atom Transfer of Alkoxy Radicals from Isoprene Theodore S. Dibble pp 2208–2215 DOI: 10.1021/jp0312161 Supporting Info

Mixing of the Organic Aerosol Fractions:  Liquids as the Thermodynamically Stable Phases Claudia Marcolli, Beiping Luo, and Thomas Peter pp 2216–2224 DOI: 10.1021/jp036080l

Turing Instability in Inhomogeneous Arrays of Diffusively Coupled Reactors Werner HorsthemkePeter K. Moore pp 2225–2231 DOI: 10.1021/jp037029k

Time-Resolved Experiments on the Chlorine Atom Initiated Oxidation of Tetrachloroethene (Cl2C=CCl2) Rouslan V. Olkhov and Ian W. M. Smith pp 2232–2237 DOI: 10.1021/jp031158j

Oxide Radical Anion Reactivity with Aliphatic Amino Compounds in Aqueous Solution:  Comparison of H−Atom Abstraction from C−H and N−H Groups by •O- and •OH Radicals David A. Armstrong, Klaus-Dieter Asmus, and Marija Bonifaic pp 2238–2246 DOI: 10.1021/jp031193q

Mechanism and Kinetics of Photoisomerization of a Cyclic Disulfide, trans-4,5-Dihydroxy-1,2-dithiacyclohexane Lorena B. Barrón, Kenneth C. Waterman, Piotr Filipiak, Gordon L. Hug, Thomas Nauser, and Christian Schöneich pp 2247–2255 DOI: 10.1021/jp037598s Supporting Info

Theoretical Investigation of Jahn−Teller Dynamics in the 2E‘ Electronic Ground State of the Cyclopropane Radical Cation T. S. Venkatesan and S. MahapatraL. S. Cederbaum and H. Köppel pp 2256–2267 DOI: 10.1021/jp037468j

Theoretical Study of the Straight-Chain C4H7 Radical Isomers and Their Dissociation and Isomerization Transition States Johanna L. Miller pp 2268–2277 DOI: 10.1021/jp0374511 Supporting Info

Transient [8]Annulenyl Carbanion from the Anion Radical of Bromo-[8]annulene Cheryl D. Stevenson, Matthew K. Kiesewetter, and Steven J. Peters pp 2278–2283 DOI: 10.1021/jp036801g

The Atmospheric Reaction between DMSO and the Chlorine Radical Solange Vandresen and Stella M. Resende pp 2284–2289 DOI: 10.1021/jp036906j

Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in a π-Conjugated System Ikuya Hagiri, Norihiko Takahashi, and Kyozaburo Takeda pp 2290–2304 DOI: 10.1021/jp0307102

Bonding Properties of the Water Dimer:  A Comparative Study of Density Functional Theories Xin Xu and William A. Goddard, III pp 2305–2313 DOI: 10.1021/jp035869t

Theoretical Study of the Low Lying Electronic States of oxoX(salen) (X = Mn, Mn-, Fe, and Cr-) Complexes Joseph Ivanic, Jack R. Collins, and Stanley K. Burt pp 2314–2323 DOI: 10.1021/jp031214g Supporting Info

Charge Separation and Charge Distribution in Rearrangement Reactions of β-(Phosphatoxy)alkyl Radicals Y. Wang, S. Grimme, and H. Zipse pp 2324–2331 DOI: 10.1021/jp037984+ Supporting Info

Rotational Barriers, Charges, and Spin Densities in Alkyl Aryl Sulfide Radical Cations:  A Density Functional Study Enrico Baciocchi and Maria Francesca Gerini pp 2332–2338 DOI: 10.1021/jp0367124 Supporting Info

Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes Ya-Jun Liu, Petter Persson, and Sten Lunell pp 2339–2345 DOI: 10.1021/jp0379648

Fluorescence Studies of Salicylic Acid Doped Poly(vinyl alcohol) Film as a Water/Humidity Sensor H. Mishra, V. Misra, M. S. Mehata, T. C. Pant, and H. B. Tripathi pp 2346–2352 DOI: 10.1021/jp0309365

Mechanism of UV-Induced Conformational Changes among Enol-Type Isomers of (Trifluoroacetyl)acetone Studied by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Calculation Yukiko Minoura, Naoko Nagashima, Satoshi Kudoh, and Munetaka Nakata pp 2353–2362 DOI: 10.1021/jp031192y

Issue 13

Picosecond Relaxation of 3MLCT Excited States of [Re(Etpy)(CO)3(dmb)]+ and [Re(Cl)(CO)3(bpy)] as Revealed by Time-Resolved Resonance Raman, UV−vis, and IR Absorption Spectroscopy Davina J. Liard, Michael Busby, Pavel Matousek, Michael Towrie, and Antonín Vlek, Jr. pp 2363–2369 DOI: 10.1021/jp0366320

Global Analysis of Kinetic and Stationary Diffusion-Mediated Fluorescence Quenching Data Jacek Kłos and Andrzej Molski pp 2370–2374 DOI: 10.1021/jp036922g

Competitive Electron Transfer from the S2 and S1 Excited States of Zinc meso-Tetraphenylporphyrin to a Covalently Bound Pyromellitimide:  Dependence on Donor−Acceptor Structure and Solvent Ryan T. Hayes, Christopher J. Walsh, and Michael R. Wasielewski pp 2375–2381 DOI: 10.1021/jp037176i Supporting Info

Vibrational Relaxation of SO(X3Σ-, v = 1−5) and Nascent Vibrational Distributions of SO Generated in the Photolysis of SO2 at 193.3 nm Katsuyoshi Yamasaki, Fumikazu Taketani, Kazuyuki Sugiura, and Ikuo TokueKentaro Tsuchiya pp 2382–2388 DOI: 10.1021/jp037333d

Vibrational Energy Relaxation of the OH Stretch in Liquid Methanol Tolga S. Gulmen and Edwin L. Sibert, III pp 2389–2401 DOI: 10.1021/jp037417m

Nanosecond Dynamics of Single-Molecule Fluorescence Resonance Energy Transfer G. O. Ariunbold, G. S. Agarwal, Z. Wang, M. O. Scully, and H. Walther pp 2402–2404 DOI: 10.1021/jp037609h

Time-Resolved Surface Temperature Measurement of MALDI Matrices under Pulsed UV Laser Irradiation Antonis Koubenakis, Vladimir Frankevich, Juan Zhang, and Renato Zenobi pp 2405–2410 DOI: 10.1021/jp037811k

Two-Dimensional FT-NIR Correlation Study of Hydrogen Bonding in the Butan-1-ol/ Water System Mirosław A. Czarnecki and Dagmara Wojtków pp 2411–2417 DOI: 10.1021/jp035820n

Sn2BrxI4-x(g) and Sn2BryI3-y+ (x = 0−4, y = 0−3) Species:  Mass Spectrometric Evidence and Quantum-Chemical Studies J. Saloni, S. Roszak, M. Miller, K. Hilpert, and J. Leszczynski pp 2418–2425 DOI: 10.1021/jp036866j Supporting Info

Generation of Neutral CCCCBO in the Gas Phase from [CCCCBO]- and Rearrangement of Energized CCCCBO to OCCCCB:  A Joint Experimental and Theoretical Investigation Andrew M. McAnoy, Suresh Dua, Detlef Schröder, John H. Bowie, and Helmut Schwarz pp 2426–2430 DOI: 10.1021/jp0312159 Supporting Info

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Transition Metal Dioxide−Acetylene Complexes Mingfei Zhou, Jian Dong, and Lei Miao pp 2431–2435 DOI: 10.1021/jp0378586

Dynamical Response and Firing Patterns in Periodically Pulsed Bromate−Sulfite−Ferrocyanide System Oldřich Pešek, Pavel Kašpar, Lenka Schreiberová, and Igor Schreiber pp 2436–2442 DOI: 10.1021/jp036086a

A Shock-Tube, Laser-Schlieren Study of the Dissociation of 1,1,1-Trifluoroethane:  An Intrinsic Non-RRKM Process J. H. Kiefer, C. Katopodis, S. Santhanam, N. K. Srinivasan, and R. S. Tranter pp 2443–2450 DOI: 10.1021/jp036282h

Formation of O(3P) Atoms in the Photolysis of N2O at 193 nm and O(3P) + N2O Product Channel in the Reaction of O(1D) + N2O Satoshi Nishida, Kenshi Takahashi, and Yutaka MatsumiNori Taniguchi and Sachiko Hayashida pp 2451–2456 DOI: 10.1021/jp037034o

Oxyhalogen−Sulfur Chemistry:  Nonlinear Oxidation Kinetics of Hydroxymethanesulfinic Acid by Acidic Iodate Jonathan F. OjoAdenike Otoikhian, Rotimi Olojo, and Reuben H. Simoyi pp 2457–2463 DOI: 10.1021/jp037140q

Ab Initio Study of the Interaction Hyperpolarizabilities of H-Bond Dimers between Two π-Systems Bing-Qiang Wang, Zhi-Ru Li, Di Wu, Xi-Yun Hao, Ru-Jiao Li, and Chia-Chung Sun pp 2464–2468 DOI: 10.1021/jp035635+

A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster N. B. OkulikR. Pis Diez and A. H. Jubert pp 2469–2474 DOI: 10.1021/jp037149s

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights Agnieszka Dybala-Defratyka, Piotr Paneth, Jingzhi Pu, and Donald G. Truhlar pp 2475–2486 DOI: 10.1021/jp037312j Supporting Info

Is the Fukui Function a Right Descriptor of Hard−Hard Interactions? Junia Melin, Felipe Aparicio, Venkatesan Subramanian, Marcelo Galván, and Pratim K. Chattaraj pp 2487–2491 DOI: 10.1021/jp037674r

Exploring Hydration Patterns of Aldehydes and Amides:  Ab Initio Investigations Anant D. Kulkarni, K. Babu, Shridhar R. Gadre, and Libero J. Bartolotti pp 2492–2498 DOI: 10.1021/jp0368886 Supporting Info

Application of a Lumped-Inertia Technique to Vibrational Analysis of the Torsional-Twisting Modes of Low Molecular Weight Polyphenylenes and Polyethynylphenylenes Xiange Zheng, Natalie Vedova-Brook, and Karl Sohlberg pp 2499–2507 DOI: 10.1021/jp036659j

Theoretical Enthalpies of Formation and O−H Bond Dissociation Enthalpy of an Ubiquinol Model and Its Free Radical J. Espinosa-García pp 2508–2513 DOI: 10.1021/jp037883b

Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins Robert G. A. R. Maclagan, Cecile Malardier-Jugroot, Michael. A. Whitehead, and Michael Lever pp 2514–2519 DOI: 10.1021/jp0363085 Supporting Info

Free Energy Profile of the Reaction between the Hydroxide Ion and Ethyl Acetate in Aqueous and Dimethyl Sulfoxide Solutions:  A Theoretical Analysis of the Changes Induced by the Solvent on the Different Reaction Pathways Josefredo R. Pliego, Jr., and José M. Riveros pp 2520–2526 DOI: 10.1021/jp036955w Supporting Info

CH···F Hydrogen Bonds. Dimers of Fluoromethanes Eugene Kryachko and Steve Scheiner pp 2527–2535 DOI: 10.1021/jp0365108

Spectroscopic and Density Functional Theory Studies of 1,10-Phenanthroline, Its Radical Anion, and [Cu(Phen)(PPh3)2]+ Sarah L. Howell and Keith C. Gordon pp 2536–2544 DOI: 10.1021/jp031108e

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method Jaroslaw A. Kalinowski, Bogdan Lesyng, Jason D. Thompson, Christopher J. Cramer, and Donald G. Truhlar pp 2545–2549 DOI: 10.1021/jp037288+

Tests of the MP2 Model and Various DFT Models in Predicting the Structures and B−N Bond Dissociation Energies of Amine−Boranes (X3C)mH3-mB−N(CH3)nH3-n (X = H, F; m = 0−3; n = 0−3):  Poor Performance of the B3LYP Approach for Dative B−N Bonds Thomas M. Gilbert pp 2550–2554 DOI: 10.1021/jp031242z

Isomer Stability of N24, N30, and N36 Cages:  Cylindrical versus Spherical Structure Douglas L. Strout pp 2555–2558 DOI: 10.1021/jp0378889

Effect of Pressure on the Proton-Transfer Rate from a Photoacid to a Solvent. 2. 2-Naphthol-6-sulfonate in Water Pavel Leiderman, Liat Genosar, Nahum Koifman, and Dan Huppert pp 2559–2566 DOI: 10.1021/jp031123j

Issue 14

Rotamer Dynamics of Substituted Simple Alkanes. 1. A Classical Trajectory Study of Collisional Orientation and Alignment of 1-Bromo-2-Chloroethane with Argon H.-N. Lee and T.-M. SuI. Chao pp 2567–2575 DOI: 10.1021/jp037260y Supporting Info

Synthesis and Excited State Dynamics of μ-Oxo Group IV Metal Phthalocyanine Oligomers:  Trimers and Tetramers Tissa Gunaratne, Vance O. Kennedy, Malcolm E. Kenney, and Michael A. J. Rodgers pp 2576–2582 DOI: 10.1021/jp037846k

Photophysics and Ultrafast Relaxation Dynamics of the Excited States of Dimethylaminobenzophenone Ajay K. Singh, G. Ramakrishna, Hirendra N. Ghosh, and Dipak. K. Palit pp 2583–2597 DOI: 10.1021/jp037132+

Characterization of Solvent and Deuterium Isotope Effects on Nonadiabatic Proton Transfer in the Benzophenone/N,N-Dimethylaniline Contact Radical Ion Pair Kevin S. Peters and Ganghyeok Kim pp 2598–2606 DOI: 10.1021/jp031237v

Harmonic Model Description of the Franck−Condon Density for a Betaine Dye Molecule Hyonseok Hwang and Peter J. Rossky pp 2607–2616 DOI: 10.1021/jp0370324

CO2−Ethanol Interaction Studied by Vibrational Spectroscopy in Supercritical CO2 P. Lalanne, T. Tassaing, Y. Danten, F. Cansell, S. C. Tucker, and M. Besnard pp 2617–2624 DOI: 10.1021/jp037802b

Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel pp 2625–2632 DOI: 10.1021/jp030263q

Magneto-Optical Investigations of Imidogen in Inert-Gas Matrices Jeremy J. Harrison and Bryce E. WilliamsonJanna L. Rose pp 2633–2637 DOI: 10.1021/jp0374556

15N NMR Chemical Shift Tensors of Substituted Hexaazaisowurtzitanes:  The Intermediates in the Synthesis of CL-20 Jacalyn S. Clawson, Karen L. Anderson, Ronald J. Pugmire, and David M. Grant pp 2638–2644 DOI: 10.1021/jp0373999 Supporting Info

Molecular Structure of o-Benzyne from Microwave Measurements Stephen G. KukolichMichael C. McCarthy and Patrick Thaddeus pp 2645–2651 DOI: 10.1021/jp031344p

A Molecular Cluster Study on Activated CH/π Interactions:  Infrared Spectroscopy of Aromatic Molecule−Acetylene Clusters Asuka Fujii, So-ichi Morita, Mitsuhiko Miyazaki, Takayuki Ebata, and Naohiko Mikami pp 2652–2658 DOI: 10.1021/jp049946b

Reactive Uptake of Nitric Acid into Aqueous Sodium Chloride Droplets Using Real-Time Single-Particle Mass Spectrometry Michael P. Tolocka, Thomas D. Saul, and Murray V. Johnston pp 2659–2665 DOI: 10.1021/jp036612y

Kinetic Study for the Reactions of Several Hydrofluoroethers with Chlorine Atoms Vassileios C. Papadimitriou, Kyriakos G. Kambanis, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 2666–2674 DOI: 10.1021/jp031081z

Oxidation of Safranine T in Aqueous Solution Using Fenton's Reagent:  Involvement of an Fe(III) Chelate in the Catalytic Hydrogen Peroxide Oxidation of Safranine T P. K. Malik pp 2675–2681 DOI: 10.1021/jp031082r

Association Complex Formation in Gas-Phase Ta Cluster Reactions with Simple Alkanes:  Probing the Role of Entropy in Rate Determination for Barrierless Adsorption Processes David B. Pedersen, J. Mark Parnis, and Rick D. LafleurDavid M. Rayner pp 2682–2689 DOI: 10.1021/jp036942i Supporting Info

High-Pressure Studies of Radical−Solvent Molecule Interactions in the CCl3 and Bromine Combination Reactions of CCl3 Kawon Oum, Klaus Luther, and Jürgen Troe pp 2690–2699 DOI: 10.1021/jp0374861

Morphological Investigations of Single Levitated H2SO4/NH3/H2O Aerosol Particles during Deliquescence/Efflorescence Experiments Christina A. Colberg, Ulrich K. Krieger, and Thomas Peter pp 2700–2709 DOI: 10.1021/jp037628r

Quantum Yield for O(1D) Production from Ozone Photolysis in the Wavelength Range of 193−225 nm Satoshi Nishida, Fumikazu Taketani, Kenshi Takahashi, and Yutaka Matsumi pp 2710–2714 DOI: 10.1021/jp049979r

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics Yan Zhao, Benjamin J. Lynch, and Donald G. Truhlar pp 2715–2719 DOI: 10.1021/jp049908s Supporting Info

Entropies in Solution from Entropies in the Gas Phase Bonnie O. Leung, Darren L. Reid, David A. Armstrong, and Arvi Rauk pp 2720–2725 DOI: 10.1021/jp030265a

DFT Analysis of Fe(H2O)63+ and Fe(H2O)62+ Structure and Vibrations; Implications for Isotope Fractionation A. A. Jarzcki, A. D. Anbar, and T. G. Spiro pp 2726–2732 DOI: 10.1021/jp036418b

Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution J. Neuefeind, L. Soderholm, and S. Skanthakumar pp 2733–2739 DOI: 10.1021/jp037997n

Structure−Reactivity Relationship in Ketones + OH Reactions:  A Quantum Mechanical and TST Approach J. Raúl Alvarez-Idaboy, Armando Cruz-Torres, Annia Galano, and Ma. Esther Ruiz-Santoyo pp 2740–2749 DOI: 10.1021/jp036795o

Reaction Paths of Keto−Enol Tautomerization of β-Diketones Shinichi Yamabe, Noriko Tsuchida, and Kenta Miyajima pp 2750–2757 DOI: 10.1021/jp031243r Supporting Info

Potential Energy and Spin−Spin Coupling Constants Surface of Glycolaldehyde Tomasz Ratajczyk, Magdalena Pecul, and Joanna SadlejTrygve Helgaker pp 2758–2769 DOI: 10.1021/jp0375315 Supporting Info

Stochastic Approach to the Random Activation Energy Model with a Rate-Determining Step. Universal Behavior for the Probability of Concentration Fluctuations Marcel O. Vlad, Stefan Müller, and John Ross pp 2770–2779 DOI: 10.1021/jp036618n

Density Functional Theory Study of the Structures and Properties of (H2AlN3)n (n = 1−4) Clusters Qi Ying Xia, He Ming Xiao, Xue Hai Ju, and Xue Dong Gong pp 2780–2786 DOI: 10.1021/jp0310450

Experimental and Theoretical Evaluation of Proton Affinities of Furan, the Methylphenols, and the Related Anisoles Eric S. E. van Beelen, Tehila A. Koblenz, Steen Ingemann, and Steen Hammerum pp 2787–2793 DOI: 10.1021/jp0375721

Universal Features of the Topological Bond Properties of the Electron Density Aurora Costales, M. A. Blanco, A. Martín Pendás, Paula Mori-Sánchez, and Víctor Luaña pp 2794–2801 DOI: 10.1021/jp037627z

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: p 2802 DOI: 10.1021/jp040033r

Issue 15

Dedication to Fritz Schaefer Clifford E. DykstraBarbara J. GarrisonGustavo E. ScuseriaDavid R. Yarkony pp 2803–2804 DOI: 10.1021/jp040089l

Biography of Fritz Schaefer pp 2805–2807 DOI: 10.1021/jp040037w

Colleagues of Fritz Schaefer pp 2808–2809 DOI: 10.1021/jp040039g

Curriculum Vitae of Fritz Schaefer pp 2810–2817 DOI: 10.1021/jp0400420

List of Publications of Fritz Schaefer pp 2818–2850 DOI: 10.1021/jp040043s

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set Björn O. Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, and Per-Olof Widmark pp 2851–2858 DOI: 10.1021/jp031064+

Structural Isomerism and Competitive Proton Solvation between Methanol and Water in H+(CH3OH)m(H2O)n, m + n = 4 C.-C. Wu, C. Chaudhuri, J. C. Jiang, Y. T. Lee, and H.-C. Chang pp 2859–2866 DOI: 10.1021/jp0309318

Structure−Property Relationships of Prototypical Chiral Compounds:  Case Studies, B. Christopher Rinderspacher and Peter R. Schreiner pp 2867–2870 DOI: 10.1021/jp036256j

What is the Ground State of Ni(O2)? Charles W. Bauschlicher, Jr. pp 2871–2873 DOI: 10.1021/jp030960i

Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon−Carbon Double and Triple Bonds Rodolfo Gómez-Balderas, Michelle L. Coote, David J. Henry, and Leo Radom pp 2874–2883 DOI: 10.1021/jp036375z Supporting Info

A Kr−BrH Global Minimum Structure Determined on the Basis of Potential Morphing Z. Wang, R. R. Lucchese, and J. W. Bevan pp 2884–2892 DOI: 10.1021/jp036603p

The Electronic Structure and Vibrational Spectrum of trans-HNOO Roger L. DeKock, Michael J. McGuire, Piotr Piecuch, Wesley D. Allen, Henry F. Schaefer, III, Karol Kowalski, Stanisław A. Kucharski, Monika Musiał, Adam R. Bonner, Steven A. Spronk, Daniel B. Lawson, and Sandra L. Laursen pp 2893–2903 DOI: 10.1021/jp036809q Supporting Info

Performance of Density Functionals with Small Split Valence Basis Sets Edward N. Brothers and Kenneth M. Merz, Jr. pp 2904–2911 DOI: 10.1021/jp037287h Supporting Info

Electron Attachment to (H2O)2Arn Clusters M.-K. Tsai, F. Wang, and K. D. Jordan pp 2912–2921 DOI: 10.1021/jp037081g

On the Mechanisms of OH Radical Induced DNA-Base Damage:  A Comparative Quantum Chemical and Car−Parrinello Molecular Dynamics Study Yudong Wu, Christopher J. Mundy, Michael E. Colvin, and Roberto Car pp 2922–2929 DOI: 10.1021/jp0363592

Proton Affinity of Peroxyacetic Acid Charles E. MillerJoseph S. Francisco pp 2930–2935 DOI: 10.1021/jp036748w

The Gold Dihydride Molecule, AuH2:  Calculations of Structure, Stability, and Frequencies, and the Infrared Spectrum in Solid Hydrogen Lester Andrews and Xuefeng WangLaurent ManceronK. Balasubramanian pp 2936–2940 DOI: 10.1021/jp036864z

Ab Initio Studies of π···π Interactions:  The Effects of Quadruple Excitations Brian W. Hopkins and Gregory S. Tschumper pp 2941–2948 DOI: 10.1021/jp0369084

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water)1-6 Clusters Han Myoung Lee, P. Tarakeshwar, Jungwon Park, Maciej Roman Kołaski, Yeo Jin Yoon, Hai-Bo Yi, Woo Youn Kim, and Kwang S. Kim pp 2949–2958 DOI: 10.1021/jp0369241

The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers Vildan A. Guner, Kelli S. Khuong, and K. N. HoukAnthony Chuma and Peter Pulay pp 2959–2965 DOI: 10.1021/jp0369286

Reaction Mechanism of the Selective Catalytic Reduction of NO with NH3 and O2 to N2 and H2O Karl Jug, Thorsten Homann, and Thomas Bredow pp 2966–2971 DOI: 10.1021/jp031113i

The Cyclopropylmethyl−3-Butenyl Rearrangement on Mo(110):  A Radical Clock on a Surface? Beate Flemmig, Ilona Kretzschmar, Cynthia M. Friend, and Roald Hoffmann pp 2972–2981 DOI: 10.1021/jp0369701

Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry:  ONIOM Studies of the Atomic Layer Deposition (ALD) of Al2O3 on H/Si(111) Mathew D. Halls and Krishnan Raghavachari pp 2982–2987 DOI: 10.1021/jp037014m

Electronic Structure of ScC6H6- and ScC6H6:  Geometries, Electron Binding Energies, and Dyson Orbitals Srikanth Kambalapalli and J. V. Ortiz pp 2988–2992 DOI: 10.1021/jp0312060

Ion Emission from Water Ice Due to Energetic Particle Bombardment Igor A. Wojciechowski, Shixin Sun, Christopher Szakal, Nicholas Winograd, and Barbara J. Garrison pp 2993–2998 DOI: 10.1021/jp0373696

Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine Joanna Berdys, Iwona Anusiewicz, Piotr Skurski, and Jack Simons pp 2999–3005 DOI: 10.1021/jp035957d

Alcohols, Ethers, Carbohydrates, and Related Compounds Part V.2 The Bohlmann Torsional Effect Jenn-Huei Lii, Kuo-Hsiang Chen, and Norman L. Allinger pp 3006–3015 DOI: 10.1021/jp031063h

Structural Models of Fluorine-Graphite Intercalation Compounds from Density Functional Theory Holger F. Bettinger, Konstantin N. Kudin, and Gustavo E. Scuseria pp 3016–3018 DOI: 10.1021/jp0310854

On the Interaction of Dihydrogen with Aromatic Systems Olaf Hübner, Andreas Glöss, Maximilian Fichtner, and Wim Klopper pp 3019–3023 DOI: 10.1021/jp031102p

Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure Christine Isborn, David A. Hrovat, and Weston Thatcher Borden pp 3024–3029 DOI: 10.1021/jp036867b Supporting Info

Equilibrium Geometry of the Ethynyl (CCH) Radical Péter G. Szalay, Lea S. Thøgersen, Jeppe Olsen, Mihály Kállay, and Jürgen Gauss pp 3030–3034 DOI: 10.1021/jp036885t

The Quantum Instanton (QI) Model for Chemical Reaction Rates:  The “Simplest” QI with One Dividing Surface Charulatha Venkataraman and William H. Miller pp 3035–3039 DOI: 10.1021/jp031112q

Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method Jon Baker, László Füsti-Molnar, and Peter Pulay pp 3040–3047 DOI: 10.1021/jp036926l

Molecular Mechanics (MM4) Calculations on [3.3]- and [4.4]Orthoparacyclophanes Kazuhisa Sakakibara, Keisuke Naka, Yoshitaka Yamaguchi, Masatoshi Asami, Kuo-Hsiang Chen, Jenn-Huei Lii, and Norman L. Allinger pp 3048–3055 DOI: 10.1021/jp031111y

Actinyls in Expanded Porphyrin:  A Relativistic Density-Functional Study Meng-Sheng Liao, Tapas Kar, and Steve Scheiner pp 3056–3063 DOI: 10.1021/jp036927d

The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions Yuki Kurashige, Haruyuki Nakano, and Kimihiko Hirao pp 3064–3067 DOI: 10.1021/jp031133k

A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH Berhane Temelso, Edward F. Valeev, and C. David Sherrill pp 3068–3075 DOI: 10.1021/jp036933+

A New Approach to Reactive Potentials with Fluctuating Charges:  Quadratic Valence-Bond Model Jorge MoralesTodd J. Martínez pp 3076–3084 DOI: 10.1021/jp0369342

Vibrational Spectra of the Azabenzenes Revisited:  Anharmonic Force Fields A. Daniel Boese and Jan M. L. Martin pp 3085–3096 DOI: 10.1021/jp0369589

Hartree−Fock Orbital Instabilities and Symmetry-Breaking in ScO2:  Is a Cs Equilibrium Structure Viable? Seung-Joon Kim and T. Daniel Crawford pp 3097–3102 DOI: 10.1021/jp036998c

Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface Christine M. Aikens and Mark S. Gordon pp 3103–3110 DOI: 10.1021/jp031142t

Multireference CI Study of Excitation Energies and Potential Energy Surfaces of CH3F Glauco F. Bauerfeldt and Hans Lischka pp 3111–3118 DOI: 10.1021/jp037091h

Ground and Low-Lying Excited Electronic States of Difluorodiazirine Rajeev R. Pandey, Yuriy G. Khait, and Mark R. Hoffmann pp 3119–3124 DOI: 10.1021/jp0311658

Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes Ondřej Demel, Jiří Pittner, Petr Čársky, and Ivan Huba pp 3125–3128 DOI: 10.1021/jp037135m

The HSO−SOH Isomers Revisited:  The Effect of Tight d Functions Angela K. WilsonThom H. Dunning, Jr. pp 3129–3133 DOI: 10.1021/jp037160s

Energy Partitioning Analysis of the Bonding in Ethylene and Acetylene Complexes of Group 6, 8, and 11 Metals:  (CO)5TM−C2Hx and Cl4TM−C2Hx (TM = Cr, Mo, W), (CO)4TM−C2Hx (TM = Fe, Ru, Os), and TM+−C2Hx (TM = Cu, Ag, Au),, Mikhail S. Nechaev, Víctor M. Rayón, and Gernot Frenking pp 3134–3142 DOI: 10.1021/jp031185+ Supporting Info

Hydrogen Molecule Clusters Matthew Carmichael, Kimberly Chenoweth, and Clifford E. Dykstra pp 3143–3152 DOI: 10.1021/jp037209u

Arginine/2,5-Dihydroxybenzoic Acid Clusters:  An Experimental and Computational Study of the Gas-Phase and Solid-State Systems Gary R. Kinsel, Qingchun Zhao, Jayakumar Narayanasamy, Faten Yassin, H. V. Rasika Dias, Bradley Niesner, Katherine Prater, Chris St. Marie, Le Ly, and Dennis S. Marynick pp 3153–3161 DOI: 10.1021/jp031207s Supporting Info

Fragmentation Pathways in a Series of CH3COX Molecules in the Strong Field Regime Smriti Anand, Muhannad M. Zamari, Getahun Menkir, Robert J. Levis, and H. Bernhard Schlegel pp 3162–3165 DOI: 10.1021/jp0372789

Global Analytical Potential Hypersurface for Large Amplitude Nuclear Motion and Reactions in Methane II. Characteristic Properties of the Potential and Comparison to Other Potentials and Experimental Information Roberto MarquardtMartin Quack pp 3166–3181 DOI: 10.1021/jp037305v

Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes Guishan Zheng, Stephan Irle, Marcus Elstner, and Keiji Morokuma pp 3182–3194 DOI: 10.1021/jp0373090

Benchmark Thermochemistry of the Hydroperoxyl Radical Bradley A. Flowers, Péter G. Szalay, and John F. StantonMihály Kállay and Jürgen GaussAttila G. Császár pp 3195–3199 DOI: 10.1021/jp037347j

Marching along Ridges. Efficient Location of Energy-Minimized Conical Intersections of Two States Using Extrapolatable Functions David R. Yarkony pp 3200–3205 DOI: 10.1021/jp0374354

Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization WanZhen Liang and Martin Head-Gordon pp 3206–3210 DOI: 10.1021/jp0374713 Supporting Info

Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations Wojciech Cencek, Małgorzata Jeziorska, Robert Bukowski, Michał Jaszuński, Bogumił Jeziorski, and Krzysztof Szalewicz pp 3211–3224 DOI: 10.1021/jp037544i

Magnetic Circular Dichroism of Nonaromatic Cyclic π-Electron Systems. 5.1 Biphenylene and Its Aza Analogues Jörg Fleischhauer, Udo Höweler, Jens Spanget-Larsen, Gerhard Raabe, and Josef Michl pp 3225–3234 DOI: 10.1021/jp037806g

Issue 16

Production of an Alcohol-Based Hydrogen Storing Polymer Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Yutaka Fujiwara pp 3235–3237 DOI: 10.1021/jp037524g Supporting Info

Excited-State Distortion of Rhenium(III) Sulfide and Selenide Clusters Thomas G. Gray, Christina M. Rudzinski, Emily E. Meyer, and Daniel G. Nocera pp 3238–3243 DOI: 10.1021/jp0358937 Supporting Info

Dynamic Fluorescence Probing of the Microenvironment of Sodium Dodecyl Sulfate Micelle Solutions:  Surfactant Concentration Dependence and Solvent Isotope Effect Hideaki Shirota, Yushi Tamoto, and Hiroshi Segawa pp 3244–3252 DOI: 10.1021/jp035861j

Using Three-Pulse Femtosecond Spectroscopy to Probe Ultrafast Triplet Energy Transfer in Zinc meso-Tetraarylporphyrin−Perylene-3,4-dicarboximide Dyads Ryan T. Hayes, Christopher J. Walsh, and Michael R. Wasielewski pp 3253–3260 DOI: 10.1021/jp0360319 Supporting Info

Femtosecond Pump−Probe Spectroscopy of Trinuclear Transition Metal Mixed-Valence Complexes David F. Watson, Howe Siang Tan, Elmar Schreiber, Carolyn J. Mordas, and Andrew B. Bocarsly pp 3261–3267 DOI: 10.1021/jp0363038

Vibrational Energy Relaxation of S1 Perylene in Solution Tatsuya Kasajima, Seiji Akimoto, Shin-ichiro Sato, and Iwao Yamazaki pp 3268–3275 DOI: 10.1021/jp036503j

Time-Resolved EPR and Transient Absorption Studies on Phthalocyaninatosilicon Covalently Linked to Two PROXYL Radicals Shoji Takeuchi, Kazuyuki Ishii, and Nagao Kobayashi pp 3276–3280 DOI: 10.1021/jp036690l

Electronic Structure, Photophysics, and Relaxation Dynamics of Charge Transfer Excited States in Boron−Nitrogen-Bridged Ferrocene-Donor Organic-Acceptor Compounds M. D. Thomson, M. Novosel, and H. G. RoskosT. Müller, M. Scheibitz, and M. WagnerF. Fabrizi de Biani and P. Zanello pp 3281–3291 DOI: 10.1021/jp037044p

Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate Kevin M. Rosso, Dayle M. A. Smith, Zheming Wang, Calvin C. Ainsworth, and Jim K. Fredrickson pp 3292–3303 DOI: 10.1021/jp037134u Supporting Info

Binding Energy and Intermolecular Vibrations of Neutral and Ionized p-Fluorotoluene·Ar Cluster by Mass Analyzed Threshold Ionization S. Georgiev, T. Chakraborty, and H. J. Neusser pp 3304–3307 DOI: 10.1021/jp0311198

Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals Gauthier C. A. M. Vanhaelewyn, Bjørn Jansen, Ewald Pauwels, Einar Sagstuen, Michel Waroquier, and Freddy J. Callens pp 3308–3314 DOI: 10.1021/jp037886o

8-Phenyl-Substituted Dipyrromethene·BF2 Complexes as Highly Efficient and Photostable Laser Dyes I. García-Moreno, A. Costela, and L. CampoR. SastreF. Amat-Guerri and M. LirasF. López Arbeloa, J. Bañuelos Prieto, and I. López Arbeloa pp 3315–3323 DOI: 10.1021/jp0312464

Infrared Spectroscopy of Aqueous Carboxylic Acids:  Comparison between Different Acids and Their Salts Jean-Joseph Max and Camille Chapados pp 3324–3337 DOI: 10.1021/jp036401t Supporting Info

Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine·NH3 Studied by IR/R2PI Spectroscopy Ronghu Wu, Sascha Vaupel, Petr Nachtigall, and Bernhard Brutschy pp 3338–3343 DOI: 10.1021/jp031012k

Ion−Solvent Interactions in Acetonitrile Solutions of Lithium Iodide and Tetrabutylammonium Iodide Andrew K. Mollner, Paula A. Brooksby, John S. Loring, Imre Bako, Gabor Palinkas, and W. Ronald Fawcett pp 3344–3349 DOI: 10.1021/jp037174y

Reductive Nitrile Coupling in Niobium−Acetonitrile Complexes Probed by Free Electron Laser IR Multiphoton Dissociation Spectroscopy Björn M. Reinhard, Anita Lagutschenkov, Joël Lemaire, Philippe Maitre, Pierre Boissel, and Gereon Niedner-Schatteburg pp 3350–3355 DOI: 10.1021/jp037337i Supporting Info

Effects of Aromatic Substitutions on the Photoreactions in Mg•+(C6HnF2X4-n) (X = F, CH3) Complexes:  Formation and Decomposition of Benzyne Radical Cations Haichuan Liu, Xinhao Zhang, Changsheng Wang, Wenyue Guo, Yundong Wu, and Shihe Yang pp 3356–3366 DOI: 10.1021/jp037535+ Supporting Info

Structural Issues in Conjugated Hydrocarbons:  High-Resolution Infrared Slit-Jet Spectroscopy of trans-1,3-Butadiene Marjo Halonen and Lauri HalonenDavid J. Nesbitt pp 3367–3372 DOI: 10.1021/jp037703y Supporting Info

Matrix-Isolation Infrared and Theoretical Study of the Reaction of VCl4 with CH3OH Dana Sabestinas and Bruce S. Ault pp 3373–3379 DOI: 10.1021/jp037726c

Photochemistry and Vibrational Spectroscopy of the Trans and Cis Conformers of Acetic Acid in Solid Ar E. M. S. Maçôas, L. Khriachtchev, R. Fausto, and M. Räsänen pp 3380–3389 DOI: 10.1021/jp037840v Supporting Info

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Reactions of Beryllium Atoms with Methanol Zhengguo Huang, Mohua Chen, and Mingfei Zhou pp 3390–3395 DOI: 10.1021/jp038028v

Infrared Spectra of Thallium Hydrides in Solid Neon, Hydrogen, and Argon Xuefeng Wang and Lester Andrews pp 3396–3402 DOI: 10.1021/jp0498973

Speciation of C6H6 Isomers by Gas Chromatography-Matrix Isolation Fourier Transform Infrared Spectroscopy−Mass Spectrometry Ken B. Anderson, Robert S. Tranter, Weiyong Tang, Kenneth Brezinsky, and Lawrence B. Harding pp 3403–3405 DOI: 10.1021/jp037311r Supporting Info

Shock Tube Study of Thermal Rearrangement of 1,5-Hexadiyne over Wide Temperature and Pressure Regime Robert S. Tranter, Weiyong Tang, Ken B. Anderson, and Kenneth Brezinsky pp 3406–3415 DOI: 10.1021/jp037310z Supporting Info

Effect of Sorbic Alcohol on the Radiolysis of Aromatic Compounds in Aqueous Solution Yikui Du, Sara Goldstein, and Joseph Rabani pp 3416–3420 DOI: 10.1021/jp038029n Supporting Info

Magnetic Field Effects on the Photodissociation Reaction of Triarylphosphine in Nonviscous Homogeneous Solutions Yoshio Sakaguchi and Hisaharu Hayashi pp 3421–3429 DOI: 10.1021/jp030965f

Decomposition, Isomerization, and Ring Expansion in 2-Methylindene:  Single-pulse Shock Tube and Modeling Study Assa Lifshitz, Carmen Tamburu, Aya Suslensky, and Faina Dubnikova pp 3430–3438 DOI: 10.1021/jp031160a

Acidity of a Nucleotide Base:  Uracil Thomas M. Miller, Susan T. Arnold, A. A. Viggiano, and Amy E. Stevens Miller pp 3439–3446 DOI: 10.1021/jp037367l Supporting Info

Low-Temperature Kinetics of the Charge- and Atom-Transfer Reactions (Br+, HBr+ [2Πi, v+], DBr+ [2Πi , v+]) + (HBr, DBr) → (HBr+, DBr+, H2Br+, D2Br+, HDBr+) Andrey E. Belikov and Mark A. Smith pp 3447–3456 DOI: 10.1021/jp031254k

Experimentally Determined Thermochemical Properties of the Malonic Acid/Water System:  Implications for Atmospheric Aerosols Anne R. Hansen and Keith D. Beyer pp 3457–3466 DOI: 10.1021/jp0376166

Photooxidation of Glycylglycine. Two-Channel Reaction Mechanism as Studied by Time-Resolved FT EPR Peter Tarábek, Marija Bonifaić, and Dieter Beckert pp 3467–3470 DOI: 10.1021/jp037779u

Temperature and Solvent Effects on the Reactions of o-Positronium with Nitroso Spin Traps in Methanol−Water Mixed Solvents Béla Lévay and Márton Boros pp 3471–3477 DOI: 10.1021/jp037804w

The Origin of Base Catalysis in the •OH Oxidation of Phenols in Water G. N. R. Tripathi and Yali Su pp 3478–3484 DOI: 10.1021/jp031365j

Solvent Switching between Charge Transfer and Intraligand Excited States in a Multichromophoric Platinum(II) Complex Irina E. Pomestchenko and Felix N. Castellano pp 3485–3492 DOI: 10.1021/jp049641x Supporting Info

Nitroacetylene:  Computed Heats of Formation and Analysis of Reaction Mechanisms with Vinyl Ethers Peter Politzer, Pat Lane, and Monica C. Concha pp 3493–3498 DOI: 10.1021/jp031213o

Electron Affinities and Reductive Dechlorination of Toxic Polychlorinated Dibenzofurans: A Density Functional Theory Study Sundaram Arulmozhiraja and Masatoshi Morita pp 3499–3508 DOI: 10.1021/jp037620h Supporting Info

Electronic Structure, Isomerism, and Chemical Bonding in B7- and B7 Anastassia N. Alexandrova and Alexander I. BoldyrevHua-Jin Zhai and Lai-Sheng Wang pp 3509–3517 DOI: 10.1021/jp037341u

Molecular and Electronic Structure in the Metal-to-Ligand Charge Transfer Excited States of fac-[Re(4,4‘-X2bpy)(CO)3(4-Etpy)]+* (X = CH3, H, Co2Et). Application of Density Functional Theory and Time-Resolved Infrared Spectroscopy Dana M. Dattelbaum, Richard L. Martin, Jon R. Schoonover, and Thomas J. Meyer pp 3518–3526 DOI: 10.1021/jp037095m

Defining Electronic Excited States Using Time-Resolved Infrared Spectroscopy and Density Functional Theory Calculations Dana M. Dattelbaum, Kristin M. Omberg, P. Jeffrey Hay, Nouvelle L. Gebhart, Richard L. Martin, Jon R. Schoonover, and Thomas J. Meyer pp 3527–3536 DOI: 10.1021/jp037096e

Development of a Theoretical Model of Nickel(II) Tris(oxime)amine Dichloride with Comparison to X-ray Crystallography and Vibrational Spectroscopy Rebecca M. Jones and Michael J. Baldwin pp 3537–3544 DOI: 10.1021/jp037139r Supporting Info

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes Tiqing Liu, Wen-Ge Han, Fahmi Himo, G. Matthias Ullmann, Donald Bashford, Alexei Toutchkine, Klaus M. Hahn, and Louis Noodleman pp 3545–3555 DOI: 10.1021/jp031062p

Dynamics Study of the N(4S) + O2 Reaction and Its Reverse P. J. B. S. Caridade and A. J. C. Varandas pp 3556–3564 DOI: 10.1021/jp037040k

Radicals Derived from Adenine:  Prediction of Large Electron Affinities with a Considerable Spread Francesco A. Evangelista, Ankan Paul, and Henry F. Schaefer III pp 3565–3571 DOI: 10.1021/jp031210b

Accurate Calculations of Ligand Binding Free Energies:  Chiral Separation with Enantioselective Receptors Joseph M. Hayes, Matthias Stein, and Jörg Weiser pp 3572–3580 DOI: 10.1021/jp0373797

Two-Center Three-Electron Bonding Involving Tellurium Joseph E. King and Andreas J. Illies pp 3581–3585 DOI: 10.1021/jp037769t

An Efficient Method Based on Lattice Construction and the Genetic Algorithm for Optimization of Large Lennard-Jones Clusters Yuhong Xiang, Haiyan Jiang, Wensheng Cai, and Xueguang Shao pp 3586–3592 DOI: 10.1021/jp037780t

Tautomeric and Conformational Properties of Methyl Acetoacetate, CH3OC(O)−CH2−C(O)CH3:  Electron Diffraction and Quantum Chemical Study Natalya V. Belova, Heinz Oberhammer, and Georgiy V. Girichev pp 3593–3597 DOI: 10.1021/jp049666w Supporting Info

Novel Interhalogen Molecules:  Structures, Thermochemistry, and Electron Affinities of Dibromine Fluorides Br2Fn/Br2Fn- (n = 1−6) Liangfa Gong, Qianshu Li, and Wenguo XuYaoming Xie and Henry F. Schaefer III pp 3598–3614 DOI: 10.1021/jp031311+

NCCN and NCCCCN Formation in Titan's Atmosphere:  1. Competing Reactions of Precursor HCCN (3A‘ ‘) with H (2S) and CH3 (2A‘) Yoshihiro Osamura and Simon Petrie pp 3615–3622 DOI: 10.1021/jp037817+

NCCN and NCCCCN Formation in Titan's Atmosphere:  2. HNC as a Viable Precursor Simon Petrie and Yoshihiro Osamura pp 3623–3631 DOI: 10.1021/jp0378182

Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model Jacob Kongsted, Thomas Bondo Pedersen, Anders Osted, Aage E. Hansen, and Kurt V. MikkelsenOve Christiansen pp 3632–3641 DOI: 10.1021/jp037836j

Ab-initio and DFT Study of the Molecular Mechanisms of SO3 and SOCl2 Reactions with Water in the Gas Phase Stanislav K. IgnatovPetr G. SennikovAlexey G. RazuvaevOtto Schrems pp 3642–3649 DOI: 10.1021/jp038041f Supporting Info

Ab Initio Studies on Metal−Metal Interaction and 3[σ*(d)σ(s)] Excited State of the Binuclear Au(I) Complexes Formed by Phosphine and/or Thioether Ligands Qing-Jiang Pan and Hong-Xing Zhang pp 3650–3661 DOI: 10.1021/jp049873w Supporting Info

Computed Spin−Spin Coupling Constants (1JX-Y) in Molecules HmX−YHn for X and Y = 13C, 15N, and 31P:  Comparisons with Experiment and Insights into the Signs of 1JX-Y Janet E. Del Bene, José Elguero, and Ibon Alkorta pp 3662–3667 DOI: 10.1021/jp0400871

The Generation of the Thiocyanate Radical and Cation from the Thiocyanate Anion [SCN]- in the Gas Phase. The Rearrangements of Neutral and Cationic SCN. A Joint Experimental and Theoretical Study Mark Fitzgerald and John H. Bowie pp 3668–3674 DOI: 10.1021/jp0311308

Electron Transfer in a Flexible, Tethered Donor−Acceptor Pair:  The Influence of Solute Conformation on Solvent-Dependent Free Energies John F. Kauffman, Mazdak Khajehpour, and Na'il Saleh pp 3675–3687 DOI: 10.1021/jp035784s

Thermochemistry of Gaseous Species in the Dy−Br and Dy−I Systems D. L. Hildenbrand and K. H. LauJ. W. Baglio and C. W. Struck pp 3688–3691 DOI: 10.1021/jp0379749

Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+ Matthew W. Palascak and George C. Shields pp 3692–3694 DOI: 10.1021/jp049914o

Issue 17

No Barrier for the Gas-Phase C2H + NH3 Reaction Shaun A. Carl, Rehab M. I. Elsamra, Raviraj M. Kulkarni, Hue M. T. Nguyen, and Jozef Peeters pp 3695–3698 DOI: 10.1021/jp0377580

Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions:  the Role of Water Facilitation Valeria Molinero, Tahir Çaın, and William A. Goddard, III pp 3699–3712 DOI: 10.1021/jp036680k

Vibrational and Electronic Absorption Spectroscopy of 2,3-Benzofluorene and Its Cation John Banisaukas, Jan Szczepanski, and Martin ValaSo Hirata pp 3713–3722 DOI: 10.1021/jp031163n

Photodissociation Pathways of the 2,3-Benzofluorene Cation John Banisaukas, Jan Szczepanski, John Eyler, and Martin Vala pp 3723–3726 DOI: 10.1021/jp040100h

Vibronic Spectroscopy of Benzyl-Type Radicals:  Jet-Cooled m-Cyanobenzyl Radical in the D1 → D0 Transition Sang Kuk Lee and Yang Nam Kim pp 3727–3731 DOI: 10.1021/jp038013x

On the Renner−Teller Effect and Barriers to Linearity and Dissociation in HCF(Ã1A‘ ‘) Haiyan Fan, Ionela Ionescu, Chris Annesley, Joseph Cummins, Matthew Bowers, Ju Xin, and Scott A. Reid pp 3732–3738 DOI: 10.1021/jp049828o Supporting Info

Revised Kinetics in the Droplet-Train Apparatus Due to a Wall Loss David R. HansonMasakazu SugiyamaAkihiro Morita pp 3739–3744 DOI: 10.1021/jp035710g

Recombination versus Disproportionation Reactions of Hydrogen Atoms with ClCF2CHF, ClC2F4, BrC2H4, BrC2F4, and BrCF2CFBr Radicals and Unimolecular Reactions of the Haloethane Molecules from Recombination D. W. Setser, A. A. Muravyov, and R. Rengarajan pp 3745–3755 DOI: 10.1021/jp031144d

Effects of Hydration on the Properties of Protonated-Water−Nitric Acid Clusters Raffaella D'Auria and Richard P. TurcoK. N. Houk pp 3756–3765 DOI: 10.1021/jp037543q

Rate Coefficients and Kinetic Isotope Effect for the C2H Reactions with NH3 and ND3 in the 104−294 K Temperature Range Boris Nizamov and Stephen R. Leone pp 3766–3771 DOI: 10.1021/jp031361e

Importance of Gas-Phase Kinetics within the Anode Channel of a Solid-Oxide Fuel Cell Chad Y. Sheng and Anthony M. Dean pp 3772–3783 DOI: 10.1021/jp037839w Supporting Info

Rapid Racemization in Thiazolidinediones:  A Quantum Chemical Study Prasad V. Bharatam and Smriti Khanna pp 3784–3788 DOI: 10.1021/jp0366522 Supporting Info

Fundamental Reaction Pathways and Free-Energy Barriers for Ester Hydrolysis of Intracellular Second-Messenger 3‘,5‘-Cyclic Nucleotide Xi Chen and Chang-Guo Zhan pp 3789–3797 DOI: 10.1021/jp0371635 Supporting Info

Ab Initio Study of the Formation of Glycine via Amino Acetonitrile and Amino-Cyano-Acetic Acid Hong-Shun Zhu and Jia-Jen Ho pp 3798–3805 DOI: 10.1021/jp037718w Supporting Info

Geometrical and Electronic Structure of the Pt7 Cluster:  A Density Functional Study Wei Quan Tian, Maofa Ge, B. R. Sahu, Dianxun Wang, Toshiki Yamada, and Shinro Mashiko pp 3806–3812 DOI: 10.1021/jp0498365 Supporting Info

Structure and Stability of C48 Fullerenes Hai-Shun Wu, Xiao-Hong Xu, and Haijun Jiao pp 3813–3816 DOI: 10.1021/jp037720n Supporting Info

Bader's and Reactivity Descriptors' Analysis of DNA Base Pairs R. Parthasarathi, R. Amutha, V. Subramanian, Balachandran Unni Nair, and T. Ramasami pp 3817–3828 DOI: 10.1021/jp031285f

Quantum Chemistry Investigation of Key Reactions Involved in the Formation of Naphthalene and Indene S. Fascella, C. Cavallotti, R. Rota, and S. Carrà pp 3829–3843 DOI: 10.1021/jp037518k

Gas-Phase Fragmentation Reactions of Protonated Aromatic Amino Acids:  Concomitant and Consecutive Neutral Eliminations and Radical Cation Formations Houssain El Aribi, Galina Orlova, Alan C. Hopkinson, and K. W. Michael Siu pp 3844–3853 DOI: 10.1021/jp0374915 Supporting Info

Theoretical Study of Glass Systems Using ab Initio Molecular Electronic Structure Theory. 1. Lithium Metaphosphate Glass Emmanuel D. Simandiras and Dimitrios G. Liakos pp 3854–3858 DOI: 10.1021/jp035819o

On the Formation of the Sulfonate Ion from Hydrated Sulfur Dioxide Andreas F. Voegele, Christofer S. Tautermann, Christine Rauch, Thomas Loerting, and Klaus R. Liedl pp 3859–3864 DOI: 10.1021/jp0377578 Supporting Info

Reliable Theoretical Procedures for the Calculation of Electronic-Structure Information in Hydrogen Abstraction Reactions Michelle L. Coote pp 3865–3872 DOI: 10.1021/jp049863v Supporting Info

“Icebergs” or No “Icebergs” in Aqueous Alcohols?:  Composition-Dependent Mixing Schemes Yoshikata Koga, Keiko Nishikawa, and Peter Westh pp 3873–3877 DOI: 10.1021/jp0312722

Issue 18

Infrared Spectra of H2 Molecules Near H Atoms Trapped in Solid H2 Lester Andrews and Xuefeng Wang pp 3879–3883 DOI: 10.1021/jp0494638

Investigation of Ion−Molecule Reactions via Femtosecond Excitation and Ionization of [Tetrakis(dimethylamino)ethylene]n≥1 S. Sorgues, J.-M. Mestdagh, E. Gloaguen, J.-P. Visticot, M. Heninger, H. Mestdagh, and B. Soep pp 3884–3895 DOI: 10.1021/jp037555b

Enhanced Time-Resolved Fourier Transform Infrared Spectroscopic Imaging for Reversible Dynamics Rohit Bhargava and Ira W. Levin pp 3896–3901 DOI: 10.1021/jp037847c

Hydrogen Bonding in Supercritical Ethanol Assessed by Infrared and Raman Spectroscopies P. Lalanne, J. M. Andanson, J.-C. Soetens, T. Tassaing, Y. Danten, and M. Besnard pp 3902–3909 DOI: 10.1021/jp0309466

A Cluster Study of Cl2- Microhydration:  Size-Dependent Competition between Symmetrical H-Bonding to the Anion and the Formation of Cyclic Water Networks in the Cl2-·1−5(H2O) Series Erica A. Price, Nathan I. Hammer, and Mark A. Johnson pp 3910–3915 DOI: 10.1021/jp031239f

Dual Emission of 4-(1H-Pyrrol-1-yl)benzonitrile Clusters with Acetonitrile in a Supersonic Jet and Its Absence in Phenylpyrrole Clusters Leonid Belau and Yehuda HaasWolfgang Rettig pp 3916–3925 DOI: 10.1021/jp037547v

The Photophysics of Free-Base Hemiporphyrazine:  A Theoretical Study Verdiana Persico, Maurizio Carotenuto, and Andrea Peluso pp 3926–3931 DOI: 10.1021/jp037736d

Determination of the Conformational Flexibility of Methyl α-Cellobioside in Solution by NMR Spectroscopy and Molecular Simulations E. Andreas Larsson, Mikael Staaf, Peter Söderman, Christer Höög, and Göran Widmalm pp 3932–3937 DOI: 10.1021/jp049714c

Study of the Ionic Fragmentation of Shallow- and Core-Excited Fluorocarbonylsulfenyl Chloride, FC(O)SCl:  Observation of a New Three-Body Dissociation Mechanism Mauricio F. Erben, Rosana M. Romano, and Carlos O. Della Védova pp 3938–3946 DOI: 10.1021/jp038058y

Photodissociation of Solvated Metal Cation Complexes Mg+(OCNC2H5)n (n = 1−3) Ju-Long Sun, Haichuan Liu, Hong-Ming Yin, Ke-Li Han, and Shihe Yang pp 3947–3954 DOI: 10.1021/jp0380529

Through-Bonds and Through-Space Solid-State NMR Correlations at Natural Isotopic Abundance:  Signal Assignment and Structural Study of Simvastatin Jiri Brus and Alexandr Jegorov pp 3955–3964 DOI: 10.1021/jp0498163 Supporting Info

Hydrogen Elimination from Ethylene by Laser-Ablated Zr Atoms:  An Infrared Spectroscopic Investigation of the Reaction Intermediates in a Solid Argon Matrix Han-Gook Cho and Lester Andrews pp 3965–3972 DOI: 10.1021/jp049566q

129Xe Nuclear Shielding and Diffusion in the A and C* Phases of a Chiral Smectogen Mario Cifelli, Jani Saunavaara, Jukka Jokisaari, and Carlo A. Veracini pp 3973–3979 DOI: 10.1021/jp049788o

Kinetic Analysis of Reactions of p-Anisidine and N-Methyl-p-anisidine Cation Radicals in Acetonitrile Using an Electron-Transfer Stopped-Flow Method Masashi Goto and Koji OtsukaXi Chen and Ying TaoMunetaka Oyama pp 3980–3986 DOI: 10.1021/jp035579c

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of Reactions of Silylene with Chlorine-Containing Species. 1. HCl Rosa BecerraJ. Pat CannadyRobin Walsh pp 3987–3993 DOI: 10.1021/jp037630i

The Formation of Cyanoketene (NCCHCO) and the Isomer NCCCHO from Anionic Precursors in the Gas Phase. The Rearrangement of NCCCHO to NCCHCO Andrew M. McAnoy, John H. Bowie, and Suresh Dua pp 3994–4001 DOI: 10.1021/jp031289k

A Theoretical Study of the Reaction of GeH2 with CO2 and the Dissociation Paths of the Reaction Products Suk Ping So and Wai-Kee Li pp 4002–4007 DOI: 10.1021/jp0497209

The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations:  A Density Functional Theory Investigation Weiliang Zhu, Xiaomin Luo, Chum Mok Puah, Xiaojian Tan, Jianhua Shen, Jiande Gu, Kaixian Chen, and Hualiang Jiang pp 4008–4018 DOI: 10.1021/jp036911n Supporting Info

Increasing Normal Modes Analysis Accuracy:  The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program P. Lagant, D. Nolde, R. Stote, G. Vergoten, and M. Karplus pp 4019–4029 DOI: 10.1021/jp031178l

Calculating Cumulene/Poly-yne Isomerization Energies Andrew E. Pomerantz, Joseph H. Han, and Charles B. Musgrave pp 4030–4035 DOI: 10.1021/jp0372744

Theoretical Investigation of Superelectrophilic Fluorooxonium Dications FOH32+ and F2OH22+:  Comparison with Parent H4O2+ Dication1 V. Prakash Reddy, Ekkehard Sinn, George A. Olah, G. K. Surya Prakash, and Golam Rasul pp 4036–4039 DOI: 10.1021/jp031212w

Nucleophilic Attack at Selenium in Diselenides and Selenosulfides. A Computational Study Steven M. Bachrach, Dustin W. Demoin, Michelle Luk, and James V. Miller Jr. pp 4040–4046 DOI: 10.1021/jp037972o Supporting Info

Resonance Raman Spectroscopic and Density Functional Theory Study of Benzoin Diethyl Phosphate Wing Sum Chan, Chensheng Ma, Wai Ming Kwok, Peng Zuo, and David Lee Phillips pp 4047–4058 DOI: 10.1021/jp036774u

Azonine, a “Nearly” Forgotten Aromatic Molecule K. R. F. Somers, E. S. Kryachko, and A. Ceulemans pp 4059–4068 DOI: 10.1021/jp037046+

Acid−Base Behavior Study of Glycinamide Using Density Functional Theory Ping Li, Yuxiang Bu, Hongqi Ai, and Zhaohua Cao pp 4069–4079 DOI: 10.1021/jp037567x Supporting Info

Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl-l-tartrate Thierry Buffeteau, Laurent Ducasse, Aurélie Brizard, Ivan Huc, and Reiko Oda pp 4080–4086 DOI: 10.1021/jp037698y

Ab Initio Quantum Chemical Investigation of the Spin States of Some Fused Ring Systems Sambhu N. Datta, Praket P. Jha, and Md. Ehesan Ali pp 4087–4098 DOI: 10.1021/jp0379852 Supporting Info

Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues Eduardo E. ChamorroRafael Notario pp 4099–4104 DOI: 10.1021/jp049847y

Spin Multiplicity Effects on the Second Hyperpolarizability of an Open-Shell Neutral π-Conjugated System Masayoshi Nakano, Tomoshige Nitta, Kizashi Yamaguchi, Benoît Champagne, and Edith Botek pp 4105–4111 DOI: 10.1021/jp049637l

Efficient Molecular Mechanics for Chemical Reactions:  Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians Hai Lin, Jingzhi Pu, Titus V. Albu, and Donald G. Truhlar pp 4112–4124 DOI: 10.1021/jp049972+ Supporting Info

Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory Shen-Zhuang Lu, Xiang-Yuan Li, and Ji-Feng Liu pp 4125–4131 DOI: 10.1021/jp0380374

Studies of Population Analysis at the Correlated Level:  Determination of Three-Center Bond Indices Luis Lain and Alicia TorreRoberto Bochicchio pp 4132–4137 DOI: 10.1021/jp040014h

Accurate Determination of the Equilibrium and Vibrationally Averaged Structural and Molecular Properties of Difluoromethanimine (F2CNH) from ab Initio Calculations Cristina Puzzarini and Alberto Gambi pp 4138–4145 DOI: 10.1021/jp049838p

Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation:  The Case of Azabenzenes Vincenzo Barone pp 4146–4150 DOI: 10.1021/jp0497662

Theoretical Study on Static Second Hyperpolarizabilities for Several π-Conjugated Systems Including Nitrogen Atoms:  Effects of Charged Defects and Extension of π-Conjugation Satoru Yamada, Masayoshi Nakano, Masahiro Takahata, Ryohei Kishi, Tomoshige Nitta, and Kizashi Yamaguchi pp 4151–4155 DOI: 10.1021/jp040105e

Marked Increments of Stability and Proton Affinity of the Protonated, Zwitterionic Glycine Induced by the Attachment of Two Excess Electrons Hongqi Ai, Yuxiang Bu, Ping Li, and Lixiang Sun pp 4156–4162 DOI: 10.1021/jp049405m Supporting Info

Direct Observation of the Forbidden Hydrogen Atom Adduct to Acetonitrile:  A Neutralization−Reionization Mass Spectrometric and CCSD(T) ab Initio/RRKM Study Xiaohong Chen, Erik A. Syrstad, and František Tureek pp 4163–4173 DOI: 10.1021/jp040075f Supporting Info

Issue 19

Optimal Control of Ionization Processes in NaK:  Comparison between Theory and Experiment Boris Schäfer-Bung, Roland Mitrić, and Vlasta Bonaić-KouteckýAndreas Bartelt, Cosmin Lupulescu, Albrecht Lindinger, Štefan Vajda, Stefan M. Weber, and Ludger Wöste pp 4175–4179 DOI: 10.1021/jp049153p

Homogeneous Reduction of Haloacetonitriles by Electrogenerated Aromatic Radical Anions:  Determination of the Reduction Potential of •CH2CN Abdirisak A. Isse and Armando Gennaro pp 4180–4186 DOI: 10.1021/jp036782a

Direct Observation of Heterogeneous Photochemistry on Aggregated Ag Nanocrystals Using Raman Spectroscopy:  The Case of Photoinduced Degradation of Aromatic Amino Acids Erik J. Bjerneld, Fredrik Svedberg, Patrik Johansson, and Mikael Käll pp 4187–4193 DOI: 10.1021/jp037004l

Ethylene. Experimental Evidence for New Assignments of Electronic Transitions in the π → π* Energy Region. Absorption and Magnetic Circular Dichroism Measurements with Synchrotron Radiation Patricia Ann Snyder and Sylvia AtanasovaRoger W. C. Hansen pp 4194–4201 DOI: 10.1021/jp030837r

Infrared Spectra of Dialanes in Solid Hydrogen Lester Andrews and Xuefeng Wang pp 4202–4210 DOI: 10.1021/jp037792e

Two-Dimensional Penning Ionization Electron Spectroscopy of 2-Aminoethanol and Related Molecules by He*(23S) Atoms:  Influence of Intramolecular Hydrogen Bonding on Collisional Ionization Ryo Maruyama and Koichi Ohno pp 4211–4218 DOI: 10.1021/jp0379695

Electronic Absorption Spectra of CnCl Radicals (n = 5, 6) and Their Cations in Neon Matrices Jennifer van Wijngaarden, Anton Batalov, Ivan Shnitko, Jan Fulara, and John P. Maier pp 4219–4223 DOI: 10.1021/jp049900i

Internal Motions of the Rare Gas Atom in Dimethyl Ether−Krypton Biagio Velino, Sonia Melandri, and Walther Caminati pp 4224–4227 DOI: 10.1021/jp0499068

Infrared Spectrum of the Formylperoxy Radical in Solid Argon Rongjing Yang, Liang Yu, Aihua Zeng, and Mingfei Zhou pp 4228–4231 DOI: 10.1021/jp0494786

Kinetics of the Reactions of Vinyl (C2H3) and Propargyl (C3H3) Radicals with NO2 in the Temperature Range 220−340 K Wolf D. Geppert, Arkke J. Eskola, Raimo S. Timonen, and Lauri Halonen pp 4232–4238 DOI: 10.1021/jp0370167 Supporting Info

Model Dependence of the Activation Energy Derived from Nonisothermal Kinetic Data Deliang Zhou and David J. W. Grant pp 4239–4246 DOI: 10.1021/jp037917f

High-Temperature Thermal Decomposition of Isobutane and n-Butane Behind Shock Waves Matthew A. Oehlschlaeger, David F. Davidson, and Ronald K. Hanson pp 4247–4253 DOI: 10.1021/jp0313627

Investigation of the Photoionization Mechanism of Small Aromatic Homoclusters Benjamin Bouvier, Philippe Millié, and Michel Mons pp 4254–4260 DOI: 10.1021/jp036761g

Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study Agnieszka Sawicka, Piotr Skurski, and Jack Simons pp 4261–4268 DOI: 10.1021/jp0311862 Supporting Info

Conformational Effects on the Optical Rotation of Alanine and Proline Magdalena Pecul, Kenneth Ruud, Antonio Rizzo, and Trygve Helgaker pp 4269–4276 DOI: 10.1021/jp037663y

Studies of Solvation Free Energies of Methylammoniums and Irregular Basicity Ordering of Methylamines in Aqueous Solution by a Combined Discrete-Continuum Model Zhiji Cao, Menghai Lin, Qianer Zhang, and Yirong Mo pp 4277–4282 DOI: 10.1021/jp0377127

Ab Initio Quality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank Anatoliy Volkov, Xue Li, Tibor Koritsanszky, and Philip Coppens pp 4283–4300 DOI: 10.1021/jp0379796 Supporting Info

The Field-Adapted ADMA Approach:  Introducing Point Charges Thomas E. Exner and Paul G. Mezey pp 4301–4309 DOI: 10.1021/jp037447p Supporting Info

ESE-ENDOR Study and DFT Calculations on Oxovanadium Compounds:  Effect of Axial Anionic Ligands on the 51V Nuclear Quadrupolar Coupling Constant Constantino P. Aznar, Yiannis Deligiannakis, Evangelos J. Tolis, Themistoklis Kabanos, Marcin Brynda, and R. David Britt pp 4310–4321 DOI: 10.1021/jp037560f

Novel Pyramidal MB7 (M = Li, Na, K, Rb, or Cs) Species:  Structure and Aromaticity Qian-Shu Li and Liang-Fa Gong pp 4322–4325 DOI: 10.1021/jp049975m

Reactivity of Carbon-Centered Radicals toward Acrylate Double Bonds:  Relative Contribution of Polar vs Enthalpy Effects Jacques Lalevée, Xavier Allonas, and Jean-Pierre Fouassier pp 4326–4334 DOI: 10.1021/jp037766g

Carbonyl Boron and Related Systems:  An ab Initio Study of B−X and YBBY (1Σg+), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2 Aristotle Papakondylis, Evangelos Miliordos, and Aristides Mavridis pp 4335–4340 DOI: 10.1021/jp031308q

The Ground and Valence Excited States of GaBr:  A MR-CISD+Q Study Xinzheng Yang, Meirong Lin, and Baozheng Zhang pp 4341–4346 DOI: 10.1021/jp049868s

Exploratory Topological Study of the Laplacian of the Electronic Charge Density in n-Butonium Cations R. M. Lobayan, G. L. Sosa, A. H. Jubert, and N. M. Peruchena pp 4347–4356 DOI: 10.1021/jp049717p

Influence of Hydrogen Bond Formation on the Photophysics of N-(2,6-Dimethylphenyl)-2,3-naphthalimide Attila Demeter, László Ravasz, and Tibor Bérces pp 4357–4364 DOI: 10.1021/jp049693m

Issue 20

Isothermal Nucleation Rates in Supersonic Nozzles and the Properties of Small Water Clusters Yoo Jeong Kim, Barbara E. Wyslouzil, Gerald Wilemski, Judith Wölk, and Reinhard Strey pp 4365–4377 DOI: 10.1021/jp037030j

Photodegradation of Fluorescein in Solutions Containing n-Propyl Gallate A. K. Gaigalas, Lili Wang, K. D. Cole, and E. Humphries pp 4378–4384 DOI: 10.1021/jp0371377

Time Resolved Spectroscopy of Some Aromatic N-Oxide Triplets, Radical Anions, and Related Radicals Xiaofeng Shi and Matthew S. Platz pp 4385–4390 DOI: 10.1021/jp037708v Supporting Info

Three-State Light Switch of [Ru(phen)2dppz]2+:  Distinct Excited-State Species with Two, One, or No Hydrogen Bonds from Solvent Johan Olofsson, Björn Önfelt, and Per Lincoln pp 4391–4398 DOI: 10.1021/jp037967k

Femtosecond Fluorescence and Absorption Dynamics of an Azobenzene with a Strong Push−Pull Substitution B. Schmidt, C. Sobotta, S. Malkmus, S. Laimgruber, M. Braun, W. Zinth, and P. Gilch pp 4399–4404 DOI: 10.1021/jp0495747

Ultraviolet Spectroscopy of Large Water Clusters:  Model and Calculations for (H2O)n, for n = 8, 11, 20, 40, and 50 Y. Miller, E. Fredj, J. N. Harvey, and R. B. Gerber pp 4405–4411 DOI: 10.1021/jp030678b

Matrix-Isolation in Cryogenic Water-Ices:  Facile Generation, Storage, and Optical Spectroscopy of Aromatic Radical Cations Murthy S. Gudipati pp 4412–4419 DOI: 10.1021/jp037152b

Vibrational Overtone Spectroscopy of Jet-Cooled Aminophenols as a Probe for Rotational Isomers Timothy W. Robinson and Henrik G. KjaergaardShun-ichi Ishiuchi, Minako Shinozaki, and Masaaki Fujii pp 4420–4427 DOI: 10.1021/jp037577y Supporting Info

Theoretical Study on the Reaction Mechanisms of C2H with O2 Laicai Li, Ping Deng, Anmin Tian, Minghou Xu, and Ning-Bew Wong pp 4428–4432 DOI: 10.1021/jp037658u

The Electronic Spectrum of Methyleneimine Alexey Teslja, Boris Nizamov, and Paul J. Dagdigian pp 4433–4439 DOI: 10.1021/jp037938+

Infrared Spectra of Indium Hydrides in Solid Hydrogen and Neon Xuefeng Wang and Lester Andrews pp 4440–4448 DOI: 10.1021/jp037942l

Rate Constant Calculation for HArF → Ar + HF and HKrF → Kr + HF Reactions by Dual-Level Variational Transition State Theory with Quantized Reactant State Tunneling Yung-Lung Chen and Wei-Ping Hu pp 4449–4454 DOI: 10.1021/jp049740a

Density Functional Theory Study on the Initial Step of the Permanganate Oxidation of Substituted Alkynes Thomas Strassner and Markus Busold pp 4455–4458 DOI: 10.1021/jp0310652

Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs M. Grüning, O. V. Gritsenko, and E. J. Baerends pp 4459–4469 DOI: 10.1021/jp031227u

Theoretical and Spectroscopic Investigations of a Complex of Al(III) with Caffeic Acid J. P. Cornard and C. Lapouge pp 4470–4478 DOI: 10.1021/jp0379188

Theoretical Studies on the Relative Stabilities of C96 IPR Fullerenes Xiang Zhao, Zdenek Slanina, and Hitoshi Goto pp 4479–4484 DOI: 10.1021/jp031101x

Theoretical Estimations of the 298 K Gas-Phase Acidities of the Purine-Based Nucleobases Adenine and Guanine Yiqun Huang and Hilkka Kenttamaa pp 4485–4490 DOI: 10.1021/jp0312767

Antisymmetric Transition Polarizability Induced by Intermolecular Charge-Transfer Interactions Rong Xie, Dong-ming Chen, Tian-jing He, and Fan-Chen Liu pp 4491–4496 DOI: 10.1021/jp031320i

Theoretical Study of the Structure and Bonding in Phosphatrane Molecules V. Galasso pp 4497–4504 DOI: 10.1021/jp031324n

Effect of Multielectronic Configurations on the XAFS Analysis at the Fe K Edge Paola D'Angelo and Maurizio Benfatto pp 4505–4514 DOI: 10.1021/jp0499732

Experimental Determination of the Anisotropic Electric Dipole Polarizabilities of Molecules of Cs Symmetry:  CH3CH2CN and (CH3)2CHCN Geoffrey L. D. Ritchie and Jonathan N. Watson pp 4515–4519 DOI: 10.1021/jp040007t

Investigation of the π Character of a C−C Bond with the Help of the Diamagnetic and Paramagnetic Spin−Orbit Term of the NMR Spin−Spin Coupling Constant Jürgen Gräfenstein, Elfi Kraka, and Dieter Cremer pp 4520–4535 DOI: 10.1021/jp049954s

Kinetic Isotope Effect on the Photoenolization of o-Methylanthrone. A Microcanonical Transition State Theory Calculation Ricard Casadesús, Miquel Moreno, and José M. Lluch pp 4536–4541 DOI: 10.1021/jp040025a

A Molecular Orbital Study of Tambjamine E and Analogues William J. Skawinski, Thomas J. Venanzi, and Carol A. Venanzi pp 4542–4550 DOI: 10.1021/jp049758l Supporting Info

Anharmonic Vibrational Spectroscopy of Nitriles and Their Complexes with Water Galina M. Chaban pp 4551–4556 DOI: 10.1021/jp049704b

Soft X-ray Induced Decomposition of Phenylalanine and Tyrosine:  A Comparative Study Yan Zubavichus, Michael Zharnikov, Andrey Shaporenko, Oliver Fuchs, Lothar Weinhardt, Clemens Heske, Eberhard Umbach, Jonathan D. Denlinger, and Michael Grunze pp 4557–4565 DOI: 10.1021/jp049376f

Issue 21

Infrared Spectroscopy of Molten LiCl−KCl under Hydrogen Gas Atmosphere Hironori Nakajima, Toshiyuki Nohira, and Yasuhiko Ito pp 4567–4569 DOI: 10.1021/jp049490y

Photophysical Studies of Porphyrins and Metalloporphyrins:  Accurate Measurements of Fluorescence Spectra and Fluorescence Quantum Yields for Soret Band Excitation of Zinc Tetraphenylporphyrin Jerzy Karolczak, Dorota Kowalska, Adam Lukaszewicz, Andrzej Maciejewski, and Ronald P. Steer pp 4570–4575 DOI: 10.1021/jp049898v

Reaction of Benzene and Boron Atom:  Mechanism of Formation of Benzoborirene and Hydrogen Atom Holger F. Bettinger and Ralf I. Kaiser pp 4576–4586 DOI: 10.1021/jp0375259

Ultrafast Excited and Ground-State Dynamics of the Green Fluorescent Protein Chromophore in Solution Mikas Vengris, Ivo H. M. van Stokkum, Xiang He, Alasdair F. Bell, Peter J. Tonge, Rienk van Grondelle, and Delmar S. Larsen pp 4587–4598 DOI: 10.1021/jp037902h

Spectroscopic Consequences of Localized Electronic Excitation in Anthranilic Acid Dimer Cathrine A. Southern and Donald H. LevyJaime A. Stearns, Gina M. Florio, Asier Longarte, and Timothy S. Zwier pp 4599–4609 DOI: 10.1021/jp0496093

The Formic Acid−Trifluoroacetic Acid Bimolecule. Gas-Phase Infrared Spectrum and Computational Studies John W. Keller pp 4610–4618 DOI: 10.1021/jp049883x Supporting Info

Matrix Isolated HgCH3 Radical:  An ESR Investigation Emmanuel Karakyriakos and Allan J. McKinley pp 4619–4626 DOI: 10.1021/jp0400925

Carbon Dioxide Interactions with Crystalline and Amorphous Ice Surfaces Patrik U. Andersson, Mats B. Någård, Georg Witt, and Jan B. C. Pettersson pp 4627–4631 DOI: 10.1021/jp049346c

Thermochemical Properties, Pathway, and Kinetic Analysis on the Reactions of Benzene with OH:  An Elementary Reaction Mechanism Chiung-Chu Chen and Joseph W. BozzelliJohn T. Farrell pp 4632–4652 DOI: 10.1021/jp0312823 Supporting Info

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins Jesus M. Ugalde, Barry Dunietz, Andreas Dreuw, Martin Head-Gordon, and Russell J. Boyd pp 4653–4657 DOI: 10.1021/jp0489119 Supporting Info

Molecular Structure and Pseudorotation of 1,1-Dichlorocyclopentane As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations:  A Large Amplitude Treatment Marwan Dakkouri, Volker Typke, and Tilman Schauwecker pp 4658–4673 DOI: 10.1021/jp031172w Supporting Info

Solid-State 13C NMR Study of Chiral Twisted Conformation Attributable to Chirality in Smectic Phases of Achiral Banana-Shaped Molecules Hiromichi Kurosu, Mami Kawasaki, Mitsuyo Hirose, and Maki YamadaSungmin Kang, Jirakorn Thisayukta, Masato Sone, Hideo Takezoe, and Junji Watanabe pp 4674–4678 DOI: 10.1021/jp031277z

Structures of Nitrogen-Rich Sulfides:  SN5 and SN6 Li Jie Wang and Marek Z. Zgierski pp 4679–4684 DOI: 10.1021/jp0310201 Supporting Info

Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics Oliver Weingart, Annapaola Migani, Massimo Olivucci, Michael A. Robb, Volker Buss, and Patricia Hunt pp 4685–4693 DOI: 10.1021/jp049140b Supporting Info

Mechanisms of Intramolecular Rearrangements of Cyclic Siloxycarbenes Paul G. Loncke and Gilles H. Peslherbe pp 4694–4706 DOI: 10.1021/jp0494281 Supporting Info

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5 Shiro Koseki, Yohei Ishihara, Dmitri G. Fedorov, Hiroaki Umeda, Michael W. Schmidt, and Mark S. Gordon pp 4707–4719 DOI: 10.1021/jp049839h Supporting Info

Blue-Shifted and Red-Shifted Hydrogen Bonds in Hypervalent Rare-Gas FRg−H···Y Sandwiches Igor V. Alabugin and Mariappan ManoharanFrank A. Weinhold pp 4720–4730 DOI: 10.1021/jp049723l Supporting Info

Electron-Diffraction Investigation of the Fluorofullerene C60F48 Lise Hedberg, Kenneth Hedberg, Olga V. Boltalina, Nadezda A. Galeva, Albert S. Zapolskii, and V. F. Bagryantsev pp 4731–4736 DOI: 10.1021/jp049798p Supporting Info

Inelastic Neutron Scattering Study of the Activation of Molecular Hydrogen in Silver-Exchanged A Zeolite:  First Step in the Reduction to Metallic Silver at Low Temperature Cheok N. Tam, Frans R. Trouw, and Lennox E. Iton pp 4737–4743 DOI: 10.1021/jp022695r

Quantum Chemical Studies of the Structures and Vibrations of Trisilylmethane and Tetrasilylmethane Donald C. McKean pp 4744–4750 DOI: 10.1021/jp0310807 Supporting Info

Investigation of Magnetic Shielding in Xenon Difluoride Using Solid-State NMR Spectroscopy and Relativistic Density Functional Theory Michelle A. M. Forgeron, Roderick E. Wasylishen, and Glenn H. Penner pp 4751–4758 DOI: 10.1021/jp031279j

DFT Study of Nitroxide Radicals. 1. Effects of Solvent on Structural and Electronic Characteristics of 4-Amino-2,2,5,5-tetramethyl-3-imidazoline-N-oxyl Larissa N. Ikryannikova, Leila Yu. Ustynyuk, and Alexander N. Tikhonov pp 4759–4768 DOI: 10.1021/jp037943d

G2 Molecular Orbital Investigation of OCH+−XH, OCH+−X2, and OCH+−XY(YX) (X = Y = F, Cl, and Br) Proton Bond Complexes Mohammad SolimannejadAbderrahim Boutalib pp 4769–4772 DOI: 10.1021/jp0496250

Beyond N8O6:  Length Effects and End-Cap Effects on the Stability of a Hexagonal Nitrogen Tube Stacie E. Sturdivant and Douglas L. Strout pp 4773–4777 DOI: 10.1021/jp049552k

Mechanistic Analysis of Optimal Dynamic Discrimination of Similar Quantum Systems Abhra MitraHerschel Rabitz pp 4778–4785 DOI: 10.1021/jp0495390

Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics Yan Zhao, Benjamin J. Lynch, and Donald G. Truhlar pp 4786–4791 DOI: 10.1021/jp049253v Supporting Info

Structures and Vibrational Frequencies of NaO3 and NaO3+:  The Ionization Energy of NaO3 Edmond P. F. Lee and Timothy G. Wright pp 4792–4798 DOI: 10.1021/jp0490655

Implementation of Neural Networks for the Identification of Single Molecules Benjamin P. Bowen, Allan Scruggs, Jörg Enderlein, Markus Sauer, and Neal Woodbury pp 4799–4804 DOI: 10.1021/jp036456v

On the Nature of Solvent Effects on Redox Properties Heidi Svith, Henrik Jensen, Johan Almstedt, Paula Andersson, Thomas Lundbäck, Kim Daasbjerg, and Mats Jonsson pp 4805–4811 DOI: 10.1021/jp031268q

A Quantitative Structure−Property Relationship Study of Lithium Cation Basicities Kaido Tämm, Dan C. Fara, Alan R. Katritzky, Peeter Burk, and Mati Karelson pp 4812–4818 DOI: 10.1021/jp037594n

Issue 22

Low Quantum Yields of Relaxed Electron Transfer Products of Moderately Coupled Ruthenium(II)−Cobalt(III) Compounds on the Subpicosecond Laser Excitation Hiroaki Torieda, Koichi Nozaki, Akio Yoshimura, and Takeshi Ohno pp 4819–4829 DOI: 10.1021/jp037259z

Photodissociation of Trapped Metastable Multiply Charged Anions:  A Routine Electronic Spectroscopy of Isolated Large Molecules? Mattias Kordel, Detlef Schooss, Stefan Gilb, Martine N. Blom, Oliver Hampe, and Manfred M. Kappes pp 4830–4837 DOI: 10.1021/jp049261b

Infrared Spectra and Density Functional Calculations for Three Pt−C2H2 Reaction Product Isomers:  PtCCH2, HPtCCH, and Pt−η2-(C2H2) Xuefeng Wang and Lester Andrews pp 4838–4845 DOI: 10.1021/jp049218o

Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms Angela Violi, Thanh N. Truong, and Adel F. Sarofim pp 4846–4852 DOI: 10.1021/jp026557d

Iron(III)−Hydrogen Peroxide Reaction:  Kinetic Evidence of a Hydroxyl-Mediated Chain Mechanism Joaquin F. Perez-Benito pp 4853–4858 DOI: 10.1021/jp031339l Supporting Info

Ultraviolet Photolysis of the ClO Dimer J. Plenge, R. Flesch, and S. KühlB. Vogel, R. Müller, and F. StrohE. Rühl pp 4859–4863 DOI: 10.1021/jp049690+

Temperature and Pressure Dependence of High-Resolution Air-Broadened Absorption Cross Sections of NO2 (415−525 nm) S. A. NizkorodovS. P. Sander and L. R. Brown pp 4864–4872 DOI: 10.1021/jp049461n Supporting Info

Complex Formation between Magnesocene (MgCp2) and NH3:  Implications for p-Type Doping of Group III Nitrides and the Mg Memory Effect George T. Wang and J. Randall Creighton pp 4873–4877 DOI: 10.1021/jp036494e

Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide:  A Density Functional Theory Study Igor ZilberbergMykola IlchenkoOlexandr Isayev, Leonid Gorb, and Jerzy Leszczynski pp 4878–4886 DOI: 10.1021/jp037351v

Structure and Stability of Be5, Be5+, and Be5- Clusters Yi Zhao, Se Li, Wen-Guo Xu, and Qian-Shu Li pp 4887–4894 DOI: 10.1021/jp037892k

A Theoretical Investigation of One-Bond Phosphorus−Phosphorus Indirect Nuclear Spin−Spin Coupling Tensors, 1J(31P,31P), Using Density Functional Theory Michelle A. M. Forgeron, Myrlene Gee, and Roderick E. Wasylishen pp 4895–4908 DOI: 10.1021/jp040034j

Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A = Si, Ge, Sn, Pb) Gabriel Merino, Sigfrido Escalante, and Alberto Vela pp 4909–4915 DOI: 10.1021/jp049460v

Antioxidant Properties of Phenolic Compounds:  H-Atom versus Electron Transfer Mechanism Monica Leopoldini, Tiziana Marino, Nino Russo, and Marirosa Toscano pp 4916–4922 DOI: 10.1021/jp037247d Supporting Info

Computational Study of the Interaction in (CH3)2X Dimer and Trimer (X = O, S) Enrique M. Cabaleiro-LagoJose M. Hermida-RamónJesús Rodríguez-Otero pp 4923–4929 DOI: 10.1021/jp0377679 Supporting Info

A New Approach for Calculations of the Second-Order Magnetic Properties:  Magnetic Susceptibility Sergiy I. Okovytyy, Eugene O. Voronkov, Vladimir V. Rossikhin, Olexander K. Balalayev, and Jerzy Leszczynski pp 4930–4933 DOI: 10.1021/jp0378081

On the Reliability of Global and Local Electrophilicity Descriptors Ram Kinkar Roy pp 4934–4939 DOI: 10.1021/jp038025i

Group Electronegativities from Benzene Ring Deformations:  A Quantum Chemical Study Anna Rita CampanelliAldo Domenicano and Fabio RamondoIstván Hargittai pp 4940–4948 DOI: 10.1021/jp040013p

Ab Initio Study on Spectroscopic Properties of GdF3 and GdCl3 Giuseppe Lanza and Camilla Minichino pp 4949–4960 DOI: 10.1021/jp049734e

A Computational Study of the Structure and Synthesis of Formazans Rollin A. King and Benjamin Murrin pp 4961–4965 DOI: 10.1021/jp0400622

Structure and Conformation of 4-Fluoro(trifluoromethoxy)benzene:  Gas Electron Diffraction and Quantum Chemical Calculations Igor F. Shishkov, Lyudmila V. Khristenko, Lev V. Vilkov, and Heinz Oberhammer pp 4966–4970 DOI: 10.1021/jp0492671

A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane Jan Dillen pp 4971–4977 DOI: 10.1021/jp049155+ Supporting Info

Ion−Molecule Reactions:  Theoretical Studies of the [N2 + CO]+ System M. Hochlaf pp 4978–4982 DOI: 10.1021/jp048998y

Carbon 1s Photoelectron Spectroscopy of Halomethanes. Effects of Electronegativity, Hardness, Charge Distribution, and Relaxation T. Darrah Thomas, Leif J. Saethre, Knut J. Børve, John D. Bozek, Marko Huttula, and Edwin Kukk pp 4983–4990 DOI: 10.1021/jp049510w

Issue 23

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5+ in Full Dimensionality Anne B. McCoyBastiaan J. Braams, Alex Brown, Xinchuan Huang, Zhong Jin, and Joel M. Bowman pp 4991–4994 DOI: 10.1021/jp0487096 Supporting Info

An Accurate Theoretical Prediction of the Zero Point Vibrational Energy of CH5+ Alexey L. KaledinSharif D. Kunikeev and Howard S. Taylor pp 4995–4997 DOI: 10.1021/jp0486999

Interligand Electron Transfer Dynamics in [Os(bpy)3]2+:  Exploring the Excited State Potential Surfaces with Femtosecond Spectroscopy George B. Shaw, David J. Styers-Barnett, Erika Z. Gannon, Jeremy C. Granger, and John M. Papanikolas pp 4998–5006 DOI: 10.1021/jp0363850

Dielectric Relaxation Processes in Ethanol/Water Mixtures Takaaki SatoRichard Buchner pp 5007–5015 DOI: 10.1021/jp035255o

Spin−Orbit Effects in the Ground States of Singly Positive and Neutral V2, VNb, and Nb2:  INDO/S and Empirical Model Calculations Ted A. O'Brien pp 5016–5025 DOI: 10.1021/jp014108s

Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators Christian Remenyi, Roman Reviakine, Alexei V. Arbuznikov, Juha Vaara, and Martin Kaupp pp 5026–5033 DOI: 10.1021/jp049395p Supporting Info

Infrared Photodissociation Spectroscopy of [Mg·(H2O)1-4]+ and [Mg·(H2O)1-4·Ar]+ Yoshiya Inokuchi, Keijiro Ohshimo, Fuminori Misaizu, and Nobuyuki Nishi pp 5034–5040 DOI: 10.1021/jp0486752

Electron-Transfer Emission Spectra of a Cyanide-Bridged, Cr(III)/Ru(II) Donor−Acceptor Complex:  High Frequency (N - H and CN) Vibronic Contributions from Empirical Reorganizational Energy Profiles Yuan-Jang Chen, Puhui Xie, and John F. Endicott pp 5041–5049 DOI: 10.1021/jp0497817

Direct ab Initio Dynamics Study of the Unimolecular Reaction of CH2FO Qiong Luo and Qian Shu Li pp 5050–5056 DOI: 10.1021/jp049736z

Transformation of Methane Hydrate to Carbon Dioxide Hydrate:  In Situ Raman Spectroscopic Observations Ji-Ho Yoon, Taro Kawamura, Yoshitaka Yamamoto, and Takeshi Komai pp 5057–5059 DOI: 10.1021/jp049683l

Substituent Effects in the Unimolecular Fragmentation of Anisole Dication Derivatives Jana Roithová, Detlef Schröder, and Helmut Schwarz pp 5060–5068 DOI: 10.1021/jp049545w Supporting Info

Thermal Electron Attachment to Chloroalkanes and Herschbach Ionic Morse Potentials for Carbon Tetrachloride (CCl4) Edward C. M. Chen and Edward S. Chen pp 5069–5072 DOI: 10.1021/jp048976b

Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH2, CH3, CF3, and SiF3 Pablo A. Denis and Oscar N. VenturaHien Thu Mai and Minh Tho Nguyen pp 5073–5080 DOI: 10.1021/jp0498466

Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al3O6, Al3O7, and Al3O8 Clusters S. Gowtham, Kah Chun Lau, Mrinalini Deshpande, and Ravindra PandeyAnita K. Gianotto and Gary S. Groenewold pp 5081–5090 DOI: 10.1021/jp038040n

Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes Marcin Brynda, Tomasz A. Wesolowski, and Kamil Wojciechowski pp 5091–5099 DOI: 10.1021/jp049404u Supporting Info

Geometries and Stabilities of Re-Doped Sin (n = 1−12) Clusters:  A Density Functional Investigation Ju-Guang Han, Zhao-Yu Ren, and Ben-Zuo Lu pp 5100–5110 DOI: 10.1021/jp031006o

Theoretical Prediction of Benzyne-Like Species in Pyrene Diradicals I. García-Cruz, J. M. Martínez-Magadán, J. M. Bofill, and F. Illas pp 5111–5116 DOI: 10.1021/jp037795r Supporting Info

Rate Constants for the Hydrogen Abstractions in the OH-Initiated Oxidation of Glycolaldehyde. A Variational Transition-state Theory Calculation Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Angels González-Lafont, and José M. Lluch pp 5117–5125 DOI: 10.1021/jp031363z Supporting Info

A Valence Bond Description of Coordinate Covalent Bonding Alyson Ann Fiorillo and John Morrison Galbraith pp 5126–5130 DOI: 10.1021/jp049632o

Local Structure around Cr3+ Ions in Dilute Acetate and Perchlorate Aqueous Solutions Maxim I. Boyanov Kenneth M. Kemner, Tomohiro Shibata, and Bruce A. Bunker pp 5131–5138 DOI: 10.1021/jp049444y

Issue 24

Effect of Ionic Modification of the Hydration Shell of a Charge-Neutral Radical on Its Resonance Raman Spectrum G. N. R. Tripathi pp 5139–5141 DOI: 10.1021/jp0402479

Theoretical Interpretation of Intrinsic Line widths Observed in Inelastic Electron Tunneling Scattering Experiments Jorge M. Seminario and Luis E. Cordova pp 5142–5144 DOI: 10.1021/jp048311+

Photoinduced Electron-Transfer Processes between [C60]Fullerene and Triphenylamine Moieties Tethered by Rotaxane Structures. Through-Space Electron Transfer via Excited Triplet States of [60]Fullerene Atula S. D. Sandanayaka, Hisahiro Sasabe, Yasuyuki Araki, Yoshio Furusho, Osamu Ito, and Toshikazu Takata pp 5145–5155 DOI: 10.1021/jp0490812 Supporting Info

Resolution of Molecular Dynamics by Time-Resolved Fluorescence Anisotropy:  Verification of Two Kinetic Models Nicholas P. Vyleta, Abram L. Coley, and William R. Laws pp 5156–5160 DOI: 10.1021/jp049707o

Theoretical and Infrared Investigation of the Conformations of 1,3-Dihaloacetones Cláudio F. Tormena, Matheus P. Freitas, Roberto Rittner, and Raymond J. Abraham pp 5161–5168 DOI: 10.1021/jp030864h

Emission Spectra of Group 13 Metal Atoms and Indium Hydrides in Solid H2 and D2 Xuefeng Wang, Bret Wolfe, and Lester Andrews pp 5169–5174 DOI: 10.1021/jp0494887

Theoretical, Structural, Vibrational, NMR, and Thermal Evidence of the Inter- versus Intramolecular Hydrogen Bonding in Oxamides and Thiooxamides H. O. Desseyn, S. P. Perlepes, K. Clou, N. Blaton, B. J. Van der Veken, R. Dommisse, and P. E. Hansen pp 5175–5182 DOI: 10.1021/jp0401776

Reaction Mechanism of Photocatalytic Degradation of Chlorinated Ethylenes on Porous TiO2 Pellets:  Cl Radical-Initiated Mechanism Suzuko Yamazaki, Toshifumi Tanimura, and Atsushi YoshidaKenzi Hori pp 5183–5188 DOI: 10.1021/jp0311310

Atmospheric Chemistry of n-CxF2x+1CHO (x = 1, 3, 4):  Reaction with Cl Atoms, OH Radicals and IR Spectra of CxF2x+1C(O)O2NO2 M. P. Sulbaek Andersen and O. J. NielsenM. D. Hurley, J. C. Ball, and T. J. WallingtonJ. E. StevensJ. W. Martin, D. A. Ellis, and S. A. Mabury pp 5189–5196 DOI: 10.1021/jp0496598

Nontraditional (Per)oxy Ring-Closure Paths in the Atmospheric Oxidation of Isoprene and Monoterpenes Luc Vereecken and Jozef Peeters pp 5197–5204 DOI: 10.1021/jp049219g Supporting Info

An Investigation of the Reaction of CH3S with CO L. C. Koch, Paul Marshall, and A. R. Ravishankara pp 5205–5212 DOI: 10.1021/jp049193t Supporting Info

Internal Cancellation of Electric Field Induced Second Harmonic Generation in Solvent Mixtures and Solutions: An Efficient Protocol for the Determination of Molecular Hyperpolarizability D. Narayana Rao, N. K. M. Naga Srinivas, P. Gangopadhyay, and T. P. Radhakrishnan pp 5213–5219 DOI: 10.1021/jp037635f

Vibrational Analysis with the Symmetrically Combined Morse Potential Model for Antisymmetric Stretching in [ClDCl] Formed by Photodissociation of (DCl)2 Masaki Mitani, Yasunori Yoshioka, Dock-Chil Che, and Toshio Kasai pp 5220–5225 DOI: 10.1021/jp037302i

Density Functional Theory Study of the Isomers of CnB and CnB2 K. Chuchev and J. J. BelBruno pp 5226–5233 DOI: 10.1021/jp040063u Supporting Info

Binding of Butadiene Molecules Mediated by Ni Atom and Ni+ Ion Anil K. Kandalam, B. K. Rao, and P. JenaA. C. Lilly pp 5234–5241 DOI: 10.1021/jp040009d

Aspects of Aqueous Iron and Manganese (II/III) Self-Exchange Electron Transfer Reactions Kevin M. Rosso, Dayle M. A. Smith, and Michel Dupuis pp 5242–5248 DOI: 10.1021/jp037470a

Eigenvalue Methods in Unimolecular Rate Calculations Huw O. Pritchard pp 5249–5252 DOI: 10.1021/jp0359541 Supporting Info

Cycloreversion of Formylcyclobutane Radical Anion:  Two-Step Rotating Mechanism Zheng-wang Qu, Hui Zhu, Ru-bo Zhang, Xiao-dong Zhang, Xi-cheng Ai, Xing-kang Zhang, and Qi-yuan Zhang pp 5253–5257 DOI: 10.1021/jp031307y Supporting Info

Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes Fang F. Jian, Pu S. Zhao, Qing Yu, Qing X. Wang, and Kui Jiao pp 5258–5267 DOI: 10.1021/jp037926o Supporting Info

Theoretical Investigation of the Potential Energy Surface of the Si2NP Molecule Guang-hui Chen, Yi-hong Ding, Xu-ri Huang, Ze-sheng Li, and Chia-chung Sun pp 5268–5277 DOI: 10.1021/jp049747s

Electronic Spectra and Configuration Interaction of Tm3+ in TmCl63- Michèle D. Faucher, Peter A. Tanner, and Chris S. K. Mak pp 5278–5287 DOI: 10.1021/jp049471o

Heats of Formation of the Acetyl Radical and Ion Obtained by Threshold Photoelectron Photoion Coincidence Elizabeth A. Fogleman, Hideya Koizumi, James P. Kercher, Bálint Sztáray, and Tomas Baer pp 5288–5294 DOI: 10.1021/jp040118s

Issue 25

Tracking Waves and Spiral Drift in Reaction−Diffusion Systems with Finite Bandwidth Dispersion Relations Niklas Manz and Oliver Steinbock pp 5295–5298 DOI: 10.1021/jp048456g

A Study of the Thermal Decomposition of 2-Azidoacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix-Isolation Infrared Spectroscopy:  Identification of the Imine Intermediate H2NCOCHNH J. M. Dyke, G. Levita, A. Morris, and J. S. OgdenA. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, and M. T. Barros pp 5299–5307 DOI: 10.1021/jp031288s

Investigation of Excited-State Proton Transfer in 2-Naphthol Derivatives Included in Langmuir−Blodgett Films Agnieszka Mirończyk, Andrzej Jankowski, Antoni Chyla, Andrzej Ożyhar, and Piotr Dobryszycki pp 5308–5314 DOI: 10.1021/jp035919u Supporting Info

Turing Patterns, Spatial Bistability, and Front Instabilities in a Reaction−Diffusion System István Szalai and Patrick De Kepper pp 5315–5321 DOI: 10.1021/jp049168n

Density-Functional Study on the Structures, Stabilities, and Dissociation Pathways of Sc3+(DMSO)n Complexes (n = 1−6) Chuanyun Xiao, Frank Hagelberg, and Ahmed M. El-Nahas pp 5322–5332 DOI: 10.1021/jp031280i Supporting Info

Cavity Ring-Down Laser Absorption Spectroscopy of the E3Δ−X3Δ Transition of VN Tongmei Ma, J. W-H. Leung, and A. S-C. Cheung pp 5333–5337 DOI: 10.1021/jp049441l

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor Giovanna Longhi, Roberto Gangemi, France Lebon, Ettore Castiglioni, Sergio Abbate, Vaughan M. Pultz, and David A. Lightner pp 5338–5352 DOI: 10.1021/jp049411i

Conformational Studies of Fluoromethylcyclopropane from Temperature-Dependent FT-IR Spectra of Xenon Solutions and Ab Initio Calculations James R. Durig, Zhenhong Yu, Chao Zheng, and Gamil A. Guirgis pp 5353–5364 DOI: 10.1021/jp0401168 Supporting Info

Infrared Optical Constants for Carvone from the Mie Inversion of Aerosol Extinction Spectra Michelle T. Dohm, Allison M. Potscavage, and Richard F. Niedziela pp 5365–5376 DOI: 10.1021/jp0365559 Supporting Info

Mechanistic Investigations of the BZ Reaction with Oxalic Acid Substrate. I. The Oscillatory Parameter Region and Rate Constants Measured for the Reactions of HOBr, HBrO2, and Acidic BrO3- with Oxalic Acid Krisztina Pelle, Maria Wittmann, Klára Lovrics, Zoltán Noszticzius, Maria L. Turco Liveri, and Renato Lombardo pp 5377–5385 DOI: 10.1021/jp048817s

Photochemistry of Butyrophenone:  Combined Complete-Active-Space Self-Consistent Field and Density Functional Theory Study of Norrish Type I and II Reactions Hong-Yuan He and Wei-Hai FangDavid Lee Phillips pp 5386–5392 DOI: 10.1021/jp037735l Supporting Info

Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−F Couplings over a Few Nanometers Patricio F. Provasi, Gustavo A. Aucar, and Stephan P. A. Sauer pp 5393–5398 DOI: 10.1021/jp048686v

Polycyclic Aromatic Hydrocarbons with Five-Membered Rings:  Distributions within Isomer Families in Experiments and Computed Equilibria Nathan D. Marsh and Mary J. Wornat pp 5399–5407 DOI: 10.1021/jp026319i

Monte Carlo Bohmian Dynamics from Trajectory Stability Properties Jian Liu and Nancy Makri pp 5408–5416 DOI: 10.1021/jp040149n

Ab Initio Molecular Orbital Investigation of a Precursor in Ethylene Biosynthesis:  Proton Transfer in a Cluster of 1-Aminocyclopropane-1-carboxylic Acid and Water Mika Ito, Suyong Re, and Hiroaki Tokiwa pp 5417–5423 DOI: 10.1021/jp031146y

Dynamic Study of O2 Adsorption and Dissociation on Pd Low-Index Surfaces Zexin Wang, Xiangfeng Jia, and Rui Wang pp 5424–5430 DOI: 10.1021/jp0377174

Vibrational Spectrum and Thermochemistry of the Formyl (HCO) Radical:  A Variational Study by the Coupled Cluster CCSD(T) Method with Complete Basis Set Extrapolation Aleksandr V. Marenich and James E. Boggs pp 5431–5437 DOI: 10.1021/jp031355i

Structural Dependence of NH Stretch Mode Frequency Shifts in Amide and Peptide Systems Noemi G. Mirkin and Samuel Krimm pp 5438–5448 DOI: 10.1021/jp040054l Supporting Info

Miscibility of Zinc Chalcogenides Florian Janetzko and Karl Jug pp 5449–5453 DOI: 10.1021/jp040061+

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method Jingzhi Pu, Jiali Gao, and Donald G. Truhlar pp 5454–5463 DOI: 10.1021/jp049529z Supporting Info

Theoretical Study of Ar−CoCO Yuriko OnoTetsuya Taketsugu pp 5464–5467 DOI: 10.1021/jp0493273

Three-Dimensional Generalized Graph Matrix, Harary Descriptors, and a Generalized Interatomic Lennard-Jones Potential Ernesto Estrada pp 5468–5473 DOI: 10.1021/jp049139c

Molecular Structures of Trimethylchlorogermane, (CH3)3GeCl, and Trimethylbromogermane, (CH3)3GeBr, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations Kirsten Aarset and Elizabeth M. Page pp 5474–5478 DOI: 10.1021/jp040181h Supporting Info

Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes Marcel Swart, André R. Groenhof, Andreas W. Ehlers, and Koop Lammertsma pp 5479–5483 DOI: 10.1021/jp049043i Supporting Info

ESR Investigation of Chemical Exchange in Geminally Diphosphorylated Linear Nitroxide Radicals Antal Rockenbauer, Gilles Olive, Xavier Rozanska, Alain Jacques, Didier Gigmes, François Le Moigne, Daniel Peeters, Anton German, and Paul Tordo pp 5484–5489 DOI: 10.1021/jp048652n

Electron Photodetachment from Aqueous Anions. 1. Quantum Yields for Generation of Hydrated Electron by 193 and 248 nm Laser Photoexcitation of Miscellaneous Inorganic Anions Myran C. Sauer, Jr., Robert A. Crowell, and Ilya A. Shkrob pp 5490–5502 DOI: 10.1021/jp049722t Supporting Info

Issue 26

Photophysical Properties of the Pyrromethene 597 Dye:  Solvent Effect J. Bañuelos Prieto, F. López Arbeloa, Virginia Martínez Martínez, T. Arbeloa López, and I. López Arbeloa pp 5503–5508 DOI: 10.1021/jp0373898

Deactivation of O2(1Δg) Singlet Oxygen by Carotenoids:  Internal Conversion of Excited Encounter Complexes Reinhard Schmidt pp 5509–5513 DOI: 10.1021/jp048958u

Understanding the One-Photon Photophysical Properties of a Two-Photon Absorbing Chromophore Joy E. Rogers, Jonathan E. Slagle, Daniel G. McLean, Richard L. Sutherland, Bala Sankaran, Ramamurthi Kannan, Loon-Seng Tan, and Paul A. Fleitz pp 5514–5520 DOI: 10.1021/jp048961d

Quest for IR-Pumped Reactions in Dihydrogen-Bonded Complexes Simona Marincean and James E. Jackson pp 5521–5526 DOI: 10.1021/jp048626p Supporting Info

Nonrigid Group Theory, Tunneling Splittings, and Nuclear Spin Statistics of Water Pentamer:  (H2O)5 K. Balasubramanian pp 5527–5536 DOI: 10.1021/jp049955k

Matrix Isolation and Theoretical Study of the Reaction of Ethyne with OVCl3 and CrCl2O2 Bruce S. Ault pp 5537–5543 DOI: 10.1021/jp0496497

Matrix Isolation Infrared and Theoretical Study of the Reaction of VCl4 with NH3 and (CH3)3N David A. Kayser and Bruce S. Ault pp 5544–5550 DOI: 10.1021/jp0491459

Double-Proton-Transfer Processes in Dithiooxamide:  UV-Induced Dithione → Dithiol Reaction and Ground-State Dithiol → Dithione Tunneling Leszek Lapinski, Hanna Rostkowska, Artem Khvorostov, Müjgan Yaman, Rui Fausto, and Maciej J. Nowak pp 5551–5558 DOI: 10.1021/jp049263w Supporting Info

Temperature Dependence of Optical Rotation:  α-Pinene, β-Pinene Pinane, Camphene, Camphor and Fenchone Kenneth B. Wiberg, Yi-gui Wang, Michael J. Murphy, and Patrick H. Vaccaro pp 5559–5563 DOI: 10.1021/jp040085g Supporting Info

The Unusual Intensity Behavior of the 281-cm-1 Resonance Raman Band of C60:  A Complex Tale of Vibronic Coupling, Symmetry Reduction, Solvatochromism, and Jahn−Teller Activity Sean H. Gallagher, Keiran C. Thompson, Robert S. Armstrong, and Peter A. Lay pp 5564–5572 DOI: 10.1021/jp036834w

Use of Dusty Plasmas for Surface-Enhanced Vibrational Spectroscopy Studies M. Rosenberg, D. P. Sheehan, and J. R. Petrie pp 5573–5575 DOI: 10.1021/jp0347365

Antioxidant Chemistry:  Oxidation of l-Cysteine and Its Metabolites by Chlorite and Chlorine Dioxide James DarkwaRotimi Olojo, Edward Chikwana, and Reuben H. Simoyi pp 5576–5587 DOI: 10.1021/jp049748k

O(1D) Branching Fraction from the Reaction N(2D) + O2 → NO(2Π,v,J) + O(3P,1D) Steven M. Miller and Martin Hunter pp 5588–5599 DOI: 10.1021/jp031340k

Experimental and Theoretical Studies of the Benzylium+/Tropylium+ Ratios after Charge Transfer to Ethylbenzene Travis D. FridgenJuergen TroeA. A. Viggiano, Anthony J. Midey, and Skip WilliamsTerry B. McMahon pp 5600–5609 DOI: 10.1021/jp031328s

Gas-Phase Oxidation and Nitration of First-, Second-, and Third-Row Atomic Cations in Reactions with Nitrous Oxide:  Periodicities in Reactivity Vitali V. Lavrov, Voislav Blagojevic, Gregory K. Koyanagi, Galina Orlova, and Diethard K. Bohme pp 5610–5624 DOI: 10.1021/jp049931d Supporting Info

kν Correlation Analysis. A Quantitative Two-Dimensional IR Correlation Method for Analysis of Rate Processes with Exponential Functions Saratchandra Shanmukh and Richard A. Dluhy pp 5625–5634 DOI: 10.1021/jp049689a

Atmospheric Chemistry of 4:2 Fluorotelomer Alcohol (CF3(CF2)3CH2CH2OH):  Products and Mechanism of Cl Atom Initiated Oxidation M. D. Hurley, J. C. Ball, and T. J. WallingtonM. P. Sulbaek AndersenD. A. Ellis, J. W. Martin, and S. A. Mabury pp 5635–5642 DOI: 10.1021/jp0493576

Shock Tube Studies Using a Novel Multipass Absorption Cell:  Rate Constant Results For OH + H2 and OH + C2H6 L. N. Krasnoperov and J. V. Michael pp 5643–5648 DOI: 10.1021/jp040186e

Dyotropic Rearrangements of Dihalogenated Hydrocarbons:  A Density Functional Theory Study Jian-Wei Zou and Chin-Hui Yu pp 5649–5654 DOI: 10.1021/jp037659m Supporting Info

Tunneling while Pulling:  The Dependence of Tunneling Current on End-to-End Distance in a Flexible Molecule Jianping Lin and David N. Beratan pp 5655–5661 DOI: 10.1021/jp0379502

TD-DFT Computational Insight into the Origin of Wavelength-Dependent E/Z Photoisomerization of Urocanic Acid Olga Dmitrenko, Wolfgang Reischl, Robert D. Bach, and Jens Spanget-Larsen pp 5662–5669 DOI: 10.1021/jp0499530 Supporting Info

Electronic Structures and Spectroscopic Properties of 6π-Electron Ring Molecules and Ions E2N2 and E42+ (E = S, Se, Te) Heikki M. Tuononen, Reijo Suontamo, Jussi Valkonen, and Risto S. Laitinen pp 5670–5677 DOI: 10.1021/jp049462f Supporting Info

Diastereoselective Decarboxylation of Cyclopentene Dicarboxylic Acid Derivatives Jin Yong Lee, Jongseob Kim, Ka Young Lee, and Jae Nyoung Kim pp 5678–5683 DOI: 10.1021/jp0492063 Supporting Info

Quantum-Chemical Investigation of the Conformational Dynamics of Mono-meso-phenyl-Substituted Octaalkylporphyrins in the Triplet Excited State Igor V. Avilov, Eduard I. Zenkevich, Evgeny I. Sagun, and Igor V. Filatov pp 5684–5691 DOI: 10.1021/jp048930i Supporting Info

On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality Joel Ireta, Jörg Neugebauer, and Matthias Scheffler pp 5692–5698 DOI: 10.1021/jp0377073

Photodissociation Rate Constants for VUV Processes of CF3Cl and CF2Cl2 in the Upper Atmosphere. A MQDO Study E. Mayor, A. M. Velasco, and I. Martín pp 5699–5703 DOI: 10.1021/jp049718h

Theoretical Study of Arsenic-Doped Carbon Clusters CnAs- (n = 1−11) J. W. Liu, M. D. Chen, L. S. Zheng, and Q. E. ZhangC. T. Au pp 5704–5709 DOI: 10.1021/jp049142w

Two Geminal Delocalizations Affect the Structural Preference of Disilyne and Its Derivatives Masae Takahashi and Kenkichi Sakamoto pp 5710–5714 DOI: 10.1021/jp049047n

A Bindschedler's Green-Based Arylamine:  Its Polycations with High-Spin Multiplicity Akihiro Ito, Haruhiro Ino, Yuki Matsui, Yasukazu Hirao, and Kazuyoshi TanakaKatsuichi Kanemoto and Tatsuhisa Kato pp 5715–5720 DOI: 10.1021/jp048799e

Electron Attachment to the Aza-Derivatives of Furan, Pyrrole, and Thiophene Alberto Modelli and Paul D. Burrow pp 5721–5726 DOI: 10.1021/jp048759a

A General Thermodynamic and Stoichiometric Theory of Stability of Chemical Species Ilie Fishtik and Ravindra Datta pp 5727–5739 DOI: 10.1021/jp0487511

Issue 27

Ultrafast Excited State Dynamics of Tri- and Hexaporphyrin Arrays Ana Morandeira, Eric Vauthey, Anne Schuwey, and Albert Gossauer pp 5741–5751 DOI: 10.1021/jp049319m Supporting Info

Distance and Orientation Dependence of Excitation Transfer Rates in Conjugated Systems:  Beyond the Förster Theory Kim F. Wong, Biman Bagchi, and Peter J. Rossky pp 5752–5763 DOI: 10.1021/jp037724s

Femtosecond Photoelectron Imaging on Pyrazine:  (1+2‘) REMPI of Deuterated Pyrazine Toshinori Suzuki and Li WangMasaaki Tsubouchi pp 5764–5769 DOI: 10.1021/jp0486043

Attractive and Repulsive Intermolecular Interactions of a Polar Molecule:  Short-Range Structure of Neat Supercritical CHF3 Investigated by Raman Spectroscopy Ken-ichi SaitowHideyuki Nakayama and Kikujiro IshiiKeiko Nishikawa pp 5770–5784 DOI: 10.1021/jp049225c

Electrospray Ionization Ion Mobility Spectrometry of Amino Acids:  Ion Mobilities and a Mass−Mobility Correlation Paul V. Johnson, Hugh I. Kim, Luther W. Beegle, and Isik Kanik pp 5785–5792 DOI: 10.1021/jp0492117

Heterogeneous Reaction of Nitric Acid with Nitric Oxide on Glass Surfaces under Simulated Atmospheric Conditions Jörg Kleffmann, Thorsten Benter, and Peter Wiesen pp 5793–5799 DOI: 10.1021/jp040184u

Pulse Radiolysis Studies of the Reactions of Carbonate Radical Anion with Myoglobin and Hemoglobin Francesca Boccini, Anastasia S. Domazou, and Susanna Herold pp 5800–5805 DOI: 10.1021/jp049063k

Uptake and Collision Dynamics of Gas Phase Ozone at Unsaturated Organic Interfaces John Vieceli, Odette L. Ma, and Douglas J. Tobias pp 5806–5814 DOI: 10.1021/jp0494584

Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-Electron Delocalization of Its Dimers−DFT and MP2 Calculations Sławomir J. Grabowski, Alina T. Dubis, Dariusz Martynowski, Marek Główka, Marcin Palusiak, and Jerzy Leszczynski pp 5815–5822 DOI: 10.1021/jp0373595

Nature of X−H+δ···-δH−Y Dihydrogen Bonds and X−H···σ Interactions Sławomir J. Grabowski, W. Andrzej Sokalski, and Jerzy Leszczynski pp 5823–5830 DOI: 10.1021/jp049874o

Microsolvation of Li+ in Water Analyzed by Ionization and Double Ionization Imke B. Müller and Lorenz S. CederbaumFrancesco Tarantelli pp 5831–5844 DOI: 10.1021/jp0492826

Solvation of Al−Guanine Complexes with NH3:  A Theoretical Study Marco-Vinicio Vázquez, Anastassiia Moussatova, and Ana MartínezO. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 5845–5850 DOI: 10.1021/jp048778k Supporting Info

Ab Initio Calculations of 17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity Roger A. KleinBenedetta Mennucci and Jacopo Tomasi pp 5851–5863 DOI: 10.1021/jp0487408 Supporting Info

Mechanisms of Peroxynitrous Acid and Methyl Peroxynitrite, ROONO (R = H, Me), Rearrangements:  A Conformation-Dependent Homolytic Dissociation Yilei Zhao, K. N. Houk, and Leif P. Olson pp 5864–5871 DOI: 10.1021/jp048661w Supporting Info

Structural and Spectroscopic Properties of Mg−Bacteriochlorin and Methyl Bacteriochlorophyllides a, b, g, and h Studied by Semiempirical, ab Initio, and Density Functional Molecular Orbital Methods Juha Linnanto and Jouko Korppi-Tommola pp 5872–5882 DOI: 10.1021/jp0309771 Supporting Info

The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4‘-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory Eric J. Bylaska, David A. Dixon, and Andrew R. FelmyEdoardo Aprà and Theresa L. WindusChang-Guo ZhanPaul G. Tratnyek pp 5883–5893 DOI: 10.1021/jp0312316 Supporting Info

MONTY:  Monte Carlo Crystal Growth on Any Crystal Structure in Any Crystallographic Orientation; Application to Fats S. X. M. Boerrigter, G. P. H. Josten, J. van de Streek, F. F. A. Hollander, J. Los, H. M. Cuppen, P. Bennema, and H. Meekes pp 5894–5902 DOI: 10.1021/jp049804h

Spin Transfer and Magnetic Interaction via Phosphorus in Nitronyl Nitroxide Radical-Substituted Triphenylphosphine Derivatives Corinne Rancurel, Henrike Heise, Frank H. Köhler, Ulrich Schatzschneider, Eva Rentschler, Jose Vidal-Gancedo, Jaume Veciana, and Jean-Pascal Sutter pp 5903–5914 DOI: 10.1021/jp049730+ Supporting Info

Vibrational Assignment of Energetic Material 5-Nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) with Labeled Isomers Reiko I. Hiyoshi, Yuji Kohno, and Jun Nakamura pp 5915–5920 DOI: 10.1021/jp049118i

Issue 28

Femtosecond Time-Resolved Stimulated Raman Spectroscopy of the S2 (1Bu+) Excited State of β-Carotene Philipp Kukura, David W. McCamant, and Richard A. Mathies pp 5921–5925 DOI: 10.1021/jp0482971

Ultrafast Pump−Probe Studies of tert-Butyl Aroylperbenzoates and Triplet Energy Interception by the O−O Bond Bipin K. Shah, Alex Gusev, Michael A. J. Rodgers, and Douglas C. Neckers pp 5926–5931 DOI: 10.1021/jp049588c Supporting Info

Migration of Protons during the Excited-State Tautomerization of Aqueous 3-Hydroxyquinoline Hyunung Yu, Oh-Hoon Kwon, and Du-Jeon Jang pp 5932–5937 DOI: 10.1021/jp031293w

Time-Resolved Impulsive Stimulated Raman Studies of 1,1‘-Binaphthyl in the Excited State:  Low-Frequency Vibrations and Conformational Relaxation Satoru Fujiyoshi, Satoshi Takeuchi, and Tahei Tahara pp 5938–5943 DOI: 10.1021/jp048968v

Photoionization Efficiency Curve Measurements of Alkali Metal Atom−Methyl Propiolate Clusters:  Observation of Intracluster Cyclotrimerization Products Hironori Tsunoyama, Fuminori Misaizu, and Koichi Ohno pp 5944–5949 DOI: 10.1021/jp048803m

Matrix Isolation Infrared Spectroscopic and Density Functional Theoretical Studies of the Reactions of Scandium Atoms with Methanol Mohua Chen, Zhengguo Huang, and Mingfei Zhou pp 5950–5955 DOI: 10.1021/jp048348u

The Heats of Formation of tert-Butyl Isocyanide and Other Alkyl Isocyanides by Photoelectron Photoion Coincidence Spectroscopy Hideya Koizumi and Tomas Baer pp 5956–5961 DOI: 10.1021/jp0482619

Ring Expansion and Isomerization in N-Methylindole and N-Methyleneindole Radical. Quantum Chemical and Kinetics Calculations Faina Dubnikova and Assa Lifshitz pp 5962–5971 DOI: 10.1021/jp031360m

Quantum Mechanical and Rice−Ramsperger−Kassel−Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals Evangelos Drougas, Agnie M. Kosmas, and Abraham F. Jalbout pp 5972–5978 DOI: 10.1021/jp040104m

A Product Yield Study of the Reaction of HO2 Radicals with Ethyl Peroxy (C2H5O2), Acetyl Peroxy (CH3C(O)O2), and Acetonyl Peroxy (CH3C(O)CH2O2) Radicals Alam S. Hasson, Geoffrey S. Tyndall, and John J. Orlando pp 5979–5989 DOI: 10.1021/jp048873t

Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes Alimet Sema Özen and Viktorya AviyenteFrank De Proft and Paul Geerlings pp 5990–6000 DOI: 10.1021/jp037138z Supporting Info

A Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkyldithiophosphate Antiwear Additives Nicholas J. Mosey and Tom K. Woo pp 6001–6016 DOI: 10.1021/jp049371i Supporting Info

VBPCM:  A Valence Bond Method that Incorporates a Polarizable Continuum Model Lingchun Song, Wei Wu, Qianer Zhang, and Sason Shaik pp 6017–6024 DOI: 10.1021/jp049467c

Toward Understanding the Electron Density Distribution in Magnetic Clusters:  Insight from the ELF and AIM Analyses of Ground-State Fe4 Slawomir BerskiGennady L. Gutsev and Mogus D. MochenaJuan Andrés pp 6025–6031 DOI: 10.1021/jp0487814

Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs Jonathan R. Yates, Chris J. Pickard, and Mike C. PayneRay DupreeMickael Profeta and Francesco Mauri pp 6032–6037 DOI: 10.1021/jp049362+ Supporting Info

Influence of Stacking on Hydrogen Bonding:  Quantum Chemical Study on Pyridine−Benzene Model Complexes Pierre Mignon, Stefan Loverix, Frank De Proft, and Paul Geerlings pp 6038–6044 DOI: 10.1021/jp049240h Supporting Info

Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines Claudia A. Caro, José H. Zagal, Fethi Bedioui, Carlo Adamo, and Gloria I. Cárdenas-Jirón pp 6045–6051 DOI: 10.1021/jp049530y

DFT and HF Studies of the Geometry, Electronic Structure, and Vibrational Spectra of 2-Nitrotetraphenylporphyrin and Zinc 2-Nitrotetraphenylporphyrin Wei Li, Yi-Bo Wang, Ioanna Pavel, Yong Ye, Zhang-Ping Chen, Ming-Dao Luo, Ji-Ming Hu, and Wolfgang Kiefer pp 6052–6058 DOI: 10.1021/jp049477d Supporting Info

Blue-Shifting or Red-Shifting Hydrogen Bonding? Predictions for Haloform Complexes with Dimethyl Ether on the Basis of Perturbation Theory Wouter A. Herrebout, Sofie N. Delanoye, and Benjamin J. van der Veken pp 6059–6064 DOI: 10.1021/jp049365m

Three-Dimensional ab Initio Potential and Ground State Dynamics of the HeI2 Complex Rita Prosmiti, Álvaro Valdés, Pablo Villarreal, and Gerardo Delgado-Barrio pp 6065–6071 DOI: 10.1021/jp048787t

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods J. Poater, M. Solà, A. Rimola, L. Rodríguez-Santiago, and M. Sodupe pp 6072–6078 DOI: 10.1021/jp0487657

Additivity Rule Holds in Supercooling of Aqueous Solutions H. Kanno, K. Miyata, K. Tomizawa, and H. Tanaka pp 6079–6082 DOI: 10.1021/jp048676u

Issue 29

Cascaded Energy Redistribution upon O−H Stretching Excitation in an Intramolecular Hydrogen Bond Karsten Heyne, Erik T. J. Nibbering, and Thomas ElsaesserMilena Petković and Oliver Kühn pp 6083–6086 DOI: 10.1021/jp048653f

The S2 → S1 Internal Conversion of Benzophenone and p-Iodobenzophenone1 Bipin K. Shah, Michael A. J. Rodgers, and Douglas C. Neckers pp 6087–6089 DOI: 10.1021/jp049615z Supporting Info

Rotational Dynamics of Nondipolar Probes in Butanols:  Correlation of Reorientation Times with Solute−Solvent Interaction Strengths G. B. Dutt and T. K. Ghanty pp 6090–6095 DOI: 10.1021/jp048601q

13C NMR Relaxation Rates:  Separation of Dipolar and Chemical Shift Anisotropy Effects W. Robert Carper, Phillip G. Wahlbeck, and Andreas Dölle pp 6096–6099 DOI: 10.1021/jp031300g

Molecular Dynamics with Molecular Temperature Denis J. Phares and Arun R. Srinivasa pp 6100–6108 DOI: 10.1021/jp037910y

Nonradiative Electronic Relaxation Rate Constants from Approximations Based on Linearizing the Path-Integral Forward−Backward Action Qiang Shi and Eitan Geva pp 6109–6116 DOI: 10.1021/jp049547g

Solvent-Dependent Ground- and Excited-State Tautomerism in 2-(6‘-Hydroxy-2‘-pyridyl)benzimidazole J. Carlos Penedo, J. Luis Pérez Lustres, Iria García Lema, M. Carmen Ríos Rodríguez, Manuel Mosquera, and Flor Rodríguez-Prieto pp 6117–6126 DOI: 10.1021/jp049056w

Theoretical Investigation of the Coordination of N2 Ligands to the Cluster Ni3 Hristiyan A. Aleksandrov, Georgi N. Vayssilov, and Notker Rösch pp 6127–6144 DOI: 10.1021/jp048923u Supporting Info

Hydrogen Bonding of Water in Aqueous Solutions of Trimethylamine-N-oxide and tert-Butyl Alcohol:  A Near-Infrared Spectroscopy Study Alessandro Di Michele, Mariangela Freda, Giuseppe Onori, and Aldo Santucci pp 6145–6150 DOI: 10.1021/jp0494990

Stability, Structure, and Vibrations of Metal-Doped Selenium Clusters Christian Herwig, Deike Banser, Melanie Schnell, and Jörg A. Becker pp 6151–6155 DOI: 10.1021/jp049203q

Nucleobase Pair Analogues 2-Pyridone·Uracil, 2-Pyridone·Thymine, and 2-Pyridone·5-Fluorouracil:  Hydrogen-Bond Strengths and Intermolecular Vibrations Andreas Müller and Samuel Leutwyler pp 6156–6164 DOI: 10.1021/jp049033h Supporting Info

Infrared Predissociation Spectroscopy of Large Water Clusters:  A Unique Probe of Cluster Surfaces C. Steinbach, P. Andersson, J. K. Kazimirski, and U. BuckV. BuchT. A. Beu pp 6165–6174 DOI: 10.1021/jp049276+

Specific Effects of Room Temperature Ionic Liquids on Cleavage Reactivity:  Example of the Carbon−Halogen Bond Breaking in Aromatic Radical Anions Corinne Lagrost, Said Gmouh, Michel Vaultier, and Philippe Hapiot pp 6175–6182 DOI: 10.1021/jp049017k Supporting Info

Experimental Kinetics Study of the Reaction of Boron Atoms, B(2PJ), with Ethylene at Very Low Temperatures (23−295 K) André Canosa, Sébastien D. Le Picard, and Wolf D. Geppert pp 6183–6185 DOI: 10.1021/jp048732r

IR Spectra of Phosphate Ions in Aqueous Solution:  Predictions of a DFT/MM Approach Compared with Observations Marco Klähn, Gerald Mathias, Carsten Kötting, Marco Nonella, Jürgen Schlitter, Klaus Gerwert, and Paul Tavan pp 6186–6194 DOI: 10.1021/jp048617g Supporting Info

Conformation Dependence of pKa:  Ab Initio and DFT Investigation of Histidine Péter Hudáky and András Perczel pp 6195–6205 DOI: 10.1021/jp048964q Supporting Info

A Theoretical Investigation of the Decarbonylation of Methoxy(siloxy)carbene Paul G. Loncke and Gilles H. Peslherbe pp 6206–6215 DOI: 10.1021/jp036861m Supporting Info

Experimental and Theoretical Study of Pentaerythritol Tetranitrate Conformers Yuri A. Gruzdkov, Zbigniew A. Dreger, and Yogendra M. Gupta pp 6216–6221 DOI: 10.1021/jp040214t Supporting Info

Reactions of One-Electron-Oxidized Methionine with Oxygen:  An ab Initio Study Mei Lan Huang and Arvi Rauk pp 6222–6230 DOI: 10.1021/jp049406e Supporting Info

Hyperconjugation:  The Electronic Mechanism That May Underlie the Karplus Curve of Vicinal NMR Indirect Spin Couplings Patricio F. Provasi, Carlos A. Gómez, and Gustavo A. Aucar pp 6231–6238 DOI: 10.1021/jp0369948

Pharmacophore Fragment-Based Prediction and Gas-Phase ab Initio Optimization of Carvedilol Conformations David R. P. Almeida, Donna M. Gasparro, Ferenc Fülöp, and Imre G. Csizmadia pp 6239–6247 DOI: 10.1021/jp040196f Supporting Info

Solvent Effects on the Electronic Spectra:  An Extension of the Polarizable Continuum Model to the ZINDO Method Marco CaricatoBenedetta Mennucci and Jacopo Tomasi pp 6248–6256 DOI: 10.1021/jp048888r

Issue 30

Dissociation Dynamics of Difluoroacetic Acid from the Ground and Excited Electronic States Awadhesh Kumar, Hari P. Upadhyaya, and Prakash D. Naik pp 6257–6264 DOI: 10.1021/jp048744c

Excited-State Dynamics of trans- and cis-Azobenzene after UV Excitation in the ππ* Band H. Satzger, C. Root, and M. Braun pp 6265–6271 DOI: 10.1021/jp049509x

Reactions of Laser-Ablated Palladium and Platinum Atoms with Ethylene:  An Infrared Study of the Palladium Complex and Platinum Insertion Product Isolated in Solid Argon Han-Gook Cho and Lester Andrews pp 6272–6278 DOI: 10.1021/jp049355l

Two-Photon Absorption Cross Sections of trans-Stilbene, and 7,8-Disubstituted Stilbenes in Different Molecular Conformations:  A Model Exact Study Prakash Chandra Jha, Mousumi Das, and S. Ramasesha pp 6279–6285 DOI: 10.1021/jp048991g

Ab Initio Study of the Torsional Spectrum of Glycolaldehyde M. L. Senent pp 6286–6293 DOI: 10.1021/jp0489121

Photoreversible Hydrogen Migration System in a Solid Argon Matrix Formed by the Reaction of Methyl Fluoride with Laser-Ablated Titanium Atoms Han-Gook Cho and Lester Andrews pp 6294–6301 DOI: 10.1021/jp0483775

Kinetics of HCl Uptake on Ice at 190 and 203 K:  Implications for the Microphysics of the Uptake Process Thomas Huthwelker, Maria E. Malmström, Frank Helleis, Geert K. Moortgat, and Thomas Peter pp 6302–6318 DOI: 10.1021/jp0309623

A Novel Use of Negative Ion Mobility Spectrometry for Measuring Electron Attachment Rates Mahmoud Tabrizchi and Azra Abedi pp 6319–6324 DOI: 10.1021/jp048809b

Atmospheric Chemistry of n-CxF2x+1CHO (x = 1, 3, 4):  Mechanism of the CxF2x+1C(O)O2 + HO2 Reaction M. P. Sulbaek Andersen, C. Stenby, and O. J. NielsenM. D. Hurley, J. C. Ball, and T. J. WallingtonJ. W. Martin, D. A. Ellis, and S. A. Mabury pp 6325–6330 DOI: 10.1021/jp048849f

Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group Nicolas Varmenot, Jacqueline Bergès, Zohreh Abedinzadeh, Anthony Scemama, Grazyna Strzelczak, and Krzysztof Bobrowski pp 6331–6346 DOI: 10.1021/jp031159b Supporting Info

Formation of Iodine Monoxide Radical from the Reaction of CH2I with O2 Shinichi Enami, Junya Ueda, Masashi Goto, Yukio Nakano, Simone Aloisio, Satoshi Hashimoto, and Masahiro Kawasaki pp 6347–6350 DOI: 10.1021/jp0481815

Local Effective Crystal Field Combined with Molecular Mechanics. Improved QM/MM Junction and Application to Fe(II) and Co(II) Complexes M. B. Darkhovskii and A. L. Tchougréeff pp 6351–6364 DOI: 10.1021/jp036622z Supporting Info

Restricted Conformational Flexibility of Furanose Derivatives:  Ab Initio Interpretation of Their Nuclear Spin−Spin Coupling Constants Petr Bouř, Ivan Raich, Jakub Kaminský, Richard Hrabal, Jan Čejka, and Vladimír Sychrovský pp 6365–6372 DOI: 10.1021/jp037872i

Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution Carlos E. Crespo-Hernández, Rafael Arce, and Yasuyuki IshikawaLeonid Gorb and Jerzy LeszczynskiDavid M. Close pp 6373–6377 DOI: 10.1021/jp049270k Supporting Info

Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni Perla B. Balbuena, Diego Altomare, Nagendra Vadlamani, Sridhar Bingi, Luis A. Agapito, and Jorge M. Seminario pp 6378–6384 DOI: 10.1021/jp0489572

Influence of s and d Orbital Occupation on the Binding of Metal Ions to Imidazole N. S. Rannulu, R. Amunugama, Zhibo Yang, and M. T. Rodgers pp 6385–6396 DOI: 10.1021/jp048500s Supporting Info

5fN−5fN-16d1 Transitions of U3+ and U4+ Ions in High-symmetry Sites Mirosław Karbowiak and Janusz Drożdżyński pp 6397–6406 DOI: 10.1021/jp038024q

Theoretical Determination of Activation Free Energies for Alkaline Hydrolysis of Cyclic and Acyclic Phosphodiesters in Aqueous Solution Xi Chen and Chang-Guo Zhan pp 6407–6413 DOI: 10.1021/jp049938v Supporting Info

Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Formamide with Glycine Yun Shi, Zheng-yu Zhou, and Hai-tao Zhang pp 6414–6420 DOI: 10.1021/jp0400263

Structure and Properties of the Open-Chain Calcium-Doped Carbon Clusters CaCn, CaCn+, and CaCn- (n = 1−8) Antonio Largo, Pilar Redondo, and Carmen Barrientos pp 6421–6429 DOI: 10.1021/jp0486853

An Integrated Molecular Orbital + Molecular Orbital (IMOMO) Study of the O + H−R → OH + R• Reaction Class Qian Shu Li, Qinghua Zhao, and Shaowen Zhang pp 6430–6436 DOI: 10.1021/jp048606n

Electronic Population on Tungsten, Molybdenum, and Vanadium Atoms and 183W, 95Mo, and 51V NMR in Polyoxometalates Leonid P. KazanskyToshihiro Yamase pp 6437–6448 DOI: 10.1021/jp0485993 Supporting Info

Issue 31

A Hydrogen-Bond Stabilized Copper Complex:  Cu−Ethylenediamine Xu Wang and Dong-Sheng Yang pp 6449–6451 DOI: 10.1021/jp047418u

Tuning Excited-State Charge/Proton Transfer Coupled Reaction via the Dipolar Functionality Pi-Tai Chou, Chien-Huang Huang, Shih-Chieh Pu, Yi-Ming Cheng, Yi-Hong Liu, Yu Wang, and Chao-Tsen Chen pp 6452–6454 DOI: 10.1021/jp0476390 Supporting Info

Sequential Pump-Dump Control of Photoisomerization Competing with Photodissociation of Optical Isomers Kunihito Hoki, Leticia González, Mohamed F. Shibl, and Yuichi Fujimura pp 6455–6463 DOI: 10.1021/jp0495038

Transient Spectral Features of a cis−trans Photoreaction in the Condensed Phase:  A Model Study Birgit Balzer and Gerhard Stock pp 6464–6473 DOI: 10.1021/jp048965i

From Valence Trapped to Valence Delocalized by Bridge State Modification in Bis(triarylamine) Radical Cations:  Evaluation of Coupling Matrix Elements in a Three-Level System Christoph Lambert, Stephan Amthor, and Jürgen Schelter pp 6474–6486 DOI: 10.1021/jp048449s

Solvent-Polarity Tuning Excited-State Charge Coupled Proton-Transfer Reaction in p-N,N-Ditolylaminosalicylaldehydes Pi-Tai Chou, Wei-Shan Yu, Yi-Ming Cheng, Shih-Chieh Pu, Yueh-Chi Yu, Yu-Chung Lin, Chien-Huang Huang, and Chao-Tsen Chen pp 6487–6498 DOI: 10.1021/jp048415k

Water Dimer in Solid Neon. Far-Infrared Spectrum Justinas Ceponkus and Bengt Nelander pp 6499–6502 DOI: 10.1021/jp049288v

Lifetimes and Modes of Decay of Sulfur-Centered Radical Zwitterions Containing Carboxylate and Phenyl Groups Piotr Filipiak, Gordon L. Hug, Ian Carmichael, Anna Korzeniowska-Sobczuk, Krzysztof Bobrowski, and Bronislaw Marciniak pp 6503–6512 DOI: 10.1021/jp036962k

Effect of Adsorption on Crystal Nucleation in Binary Droplets:  Implication for the Formation of Nitric Acid Hydrate Particles Y. S. Djikaev and A. Tabazadeh pp 6513–6519 DOI: 10.1021/jp031218l

Theoretical Study of the Interactions between 1,3-Butanediol and Hydrogen Peroxide Zheng-yu Zhou, Hai-tao Zhang, and Yun Shi pp 6520–6526 DOI: 10.1021/jp0310100

Ab Initio Double-ζ (D95) Valence Bond Calculations for the Ground States of S2N2 and S42+ Thomas M. Klapötke, Jiabo Li, and Richard D. Harcourt pp 6527–6531 DOI: 10.1021/jp049795c

New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures Jason D. Thompson, Christopher J. Cramer, and Donald G. Truhlar pp 6532–6542 DOI: 10.1021/jp0496295 Supporting Info

Topological Changes of Hydrogen Bonding of Water with Acetic Acid:  AIM and NBO Studies Vasiliy S. Znamenskiy and Michael E. Green pp 6543–6553 DOI: 10.1021/jp048887z

Singlet−Triplet Energy Gaps of Gas-Phase RNA and DNA Bases. A Quantum Chemical Study Minh Tho Nguyen, Rubo Zhang, Pham-Cam Nam, and Arnout Ceulemans pp 6554–6561 DOI: 10.1021/jp0491156 Supporting Info

Electron Attachment to the Gas-Phase DNA Bases Cytosine and Thymine S. Denifl, S. Ptasińska, M. Probst, J. Hrušák, P. Scheier, and T. D. Märk pp 6562–6569 DOI: 10.1021/jp049394x

The Li+ Cation - The Descendant of H+ or an Ancestor of Na+? The Properties of Li+Arn (n = 1−6) Clusters Jaroslaw J. Szymczak, Kalathingal T. Giju, Szczepan Roszak, and Jerzy Leszczynski pp 6570–6574 DOI: 10.1021/jp049103k

Enthalpy of Formation and Strain of Norbornane from Thermochemical Measurements and from ab Initio Calculations Sergey P. Verevkin and Vladimir N. Emel'yanenko pp 6575–6580 DOI: 10.1021/jp0490554

Bonding Patterns in Benzene Triradicals from Structural, Spectroscopic, and Thermochemical Perspectives Ana-Maria C. Cristian, Yihan Shao, and Anna I. Krylov pp 6581–6588 DOI: 10.1021/jp049007j

Theoretical Investigation of OCN- Charge-Transfer Complexes in Condensed-Phase Media:  Spectroscopic Properties in Amorphous Ice Jin-Young Park and David E. Woon pp 6589–6598 DOI: 10.1021/jp048763m Supporting Info

EPR Detection of HNO2•- in the Radiolysis of Aqueous Nitrite and Quantum Chemical Calculation of Its Stability and Hyperfine Parameters Gordon L. Hug, Donald M. Camaioni, and Ian Carmichael pp 6599–6604 DOI: 10.1021/jp049487e

Issue 32

Structure, Coordination, and Solvation of V+(benzene)n Complexes via Gas Phase Infrared Spectroscopy T. D. Jaeger, E. D. Pillai, and M. A. Duncan pp 6605–6610 DOI: 10.1021/jp047522b

The H + N2O → OH + N2 Reaction Dynamics on an Interpolated QCISD Potential Energy Surface. A Quasiclassical Trajectory Study J. F. Castillo, F. J. Aoiz, and L. BañaresM. A. Collins pp 6611–6623 DOI: 10.1021/jp048366b

Spectroscopic Evidence for Equilibrium between Eight- and Nine-Coordinate Eu3+(aq) Species in 0.1 M EuCl3(aq) Lisa Tilkens, Kristen Randall, Jian Sun, Mary T. Berry, and P. Stanley MayToshihiro Yamase pp 6624–6628 DOI: 10.1021/jp049607i

Differences in the IR Methylene Rocking Bands between the Crystalline Fatty Acids and n-Alkanes:  Frequencies, Intensities, and Correlation Splitting Hung-Wen Li, Herbert L. Strauss, and Robert G. Snyder pp 6629–6642 DOI: 10.1021/jp049106x Supporting Info

Quintet State Electron Spin Resonance Spectra of Pyridyldinitrenes Sergei V. Chapyshev, Richard Walton, Paul R. Serwinski, and Paul M. Lahti pp 6643–6649 DOI: 10.1021/jp048764e Supporting Info

Ultrafast Electron Diffraction:  Structural Dynamics of the Elimination Reaction of Acetylacetone Shoujun Xu, Sang Tae Park, Jonathan S. Feenstra, Ramesh Srinivasan, and Ahmed H. Zewail pp 6650–6655 DOI: 10.1021/jp0403689

Infrared Absorption Spectra of SSO- Anion in Solid Argon Aihua Zeng, Liang Yu, Yun Wang, Qingyu Kong, Qiang Xu, and Mingfei Zhou pp 6656–6660 DOI: 10.1021/jp0485800

Relationship between Ionization Potential, Polarizability, and Softness:  A Case Study of Lithium and Sodium Metal Clusters K. R. S. Chandrakumar, Tapan K. Ghanty, and Swapan K. Ghosh pp 6661–6666 DOI: 10.1021/jp048522e

Kinetics and Yields of Electron Transfer in the Inverted Region V. Gladkikh and A. I. BurshteinG. AnguloStéphane Pagès, Bernard Lang, and Eric Vauthey pp 6667–6678 DOI: 10.1021/jp0492669 Supporting Info

Kinetics of Spin Trapping Superoxide, Hydroxyl, and Aliphatic Radicals by Cyclic Nitrones Sara Goldstein, Gerald M. Rosen, Angelo Russo, and Amram Samuni pp 6679–6685 DOI: 10.1021/jp048441i

Products and Mechanisms of Ozone Reactions with Oleic Acid for Aerosol Particles Having Core−Shell Morphologies Yasmine Katrib, Scot T. Martin, Hui-Ming Hung, Yinon Rudich, Haizheng Zhang, Jay G. Slowik, Paul Davidovits, John T. Jayne, and Douglas R. Worsnop pp 6686–6695 DOI: 10.1021/jp049759d

Photoinduced Intermolecular Electron Transfer in Liquid Solutions V. O. Saik, A. A. Goun, J. Nanda, Koichiro Shirota, H. L. Tavernier, and M. D. Fayer pp 6696–6703 DOI: 10.1021/jp049391k

Flowing Afterglow Studies of the Temperature Dependencies for Dissociative Recombination of O2+, CH5+, C2H5+, and C6H7+ with Electrons Jason L. McLain, Viktoriya Poterya, Christopher D. Molek, Lucia M. Babcock, and Nigel G. Adams pp 6704–6708 DOI: 10.1021/jp040215l

Use of Coupled Rate Equations To Describe Nucleation-and-Branching Rate-Limited Solid-State Processes Peter J. Skrdla pp 6709–6712 DOI: 10.1021/jp0487758

Molecular Orbital Calculations of Water Clusters on Counterpoise-Corrected Potential Energy Surfaces Robert Wieczorek, Laury Haskamp, and J. J. Dannenberg pp 6713–6723 DOI: 10.1021/jp037372p Supporting Info

MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H2S A. M. Velasco and I. MartínJ. Pitarch-Ruiz and J. Sánchez-Marín pp 6724–6729 DOI: 10.1021/jp049415n

A DFT Study on Isomorphously Substituted MCM-22 Zeolite Yan Wang, Danhong Zhou, Gang Yang, Shaojun Miao, Xiancun Liu, and Xinhe Bao* pp 6730–6734 DOI: 10.1021/jp0376875

Density Functional Theory Study of the Hydrogen-Bonding Interaction of 1:1 Complexes of Alanine with Water Hai-tao Zhang, Zheng-yu Zhou, and Yun Shi pp 6735–6743 DOI: 10.1021/jp040044k

Theoretical Study of the C−F/π Interaction:  Attractive Interaction between Fluorinated Alkane and an Electron-Deficient π-System Shun-ichi Kawahara, Seiji Tsuzuki, and Tadafumi Uchimaru pp 6744–6749 DOI: 10.1021/jp047646o Supporting Info

Mechanistic Insight into the Symmetric Fission of [4Fe−4S] Analogue Complexes and Implications for Cluster Conversions in Iron−Sulfur Proteins Shuqiang Niu, Xue-Bin Wang, Xin Yang, Lai-Sheng Wang, and Toshiko Ichiye pp 6750–6757 DOI: 10.1021/jp049012n

Theoretical Investigation of the Neutral Precursor of (H2O)6-  Evgeniy M. Myshakin, Kadir Diri, and Kenneth D. Jordan pp 6758–6762 DOI: 10.1021/jp048726v

A DFT Study of the Low-Lying Singlet Excited States of the All-Trans Peridinin in vacuo Riccardo Spezia, Costantino Zazza, Amedeo Palma, Andrea Amadei, and Massimiliano Aschi pp 6763–6770 DOI: 10.1021/jp0496349

A Theoretical Study on the Potential Energy Surface of the 3C2 + NO Reaction Zhi-Gang Wei, Xu-Ri Huang, Shao-Wen Zhang, Yan-Bo Sun, Hu-Jun Qian, and Chia-Chung Sun pp 6771–6777 DOI: 10.1021/jp048868p

Molecular Structure and Thermochemistry of Tin Dibromide Monomers and Dimers. A Computational and Electron Diffraction Study Mária Kolonits, Balázs Réffy, Gábor Jancsó, and Magdolna Hargittai pp 6778–6783 DOI: 10.1021/jp048667l Supporting Info

Theoretical Study on Thermodynamic Properties of C1−C16 Alkanes:  A 3-Parameter Least-Squared Calibration Min-Hsien Liu, Cheng Chen, Chuan-Wen Liu, and Yaw-Shun Hong pp 6784–6787 DOI: 10.1021/jp0484478

Atomic Mean Dipole Moment Derivative and Anisotropic Contributions to Molecular Infrared Intensity Sums R. L. A. Haiduke, A. E. de Oliveira, and R. E. Bruns pp 6788–6796 DOI: 10.1021/jp048280i

Theoretical Studies of Ground and Excited Electronic States in a Series of Halide Rhenium(I) Bipyridine Complexes Li Yang, Ai-Min Ren, Ji-Kang Feng, Xiao-Juan Liu, Yu-Guang Ma, Ming Zhang, Xiao-Dong Liu, Jia-Cong Shen, and Hong-Xing Zhang pp 6797–6808 DOI: 10.1021/jp0357727

Issue 33

NMR Studies of 13C-Iodomethane:  Different Behavior in Thermotropic and Lyotropic Liquid Crystals Aleksan G. Shahkhatuni, Astghik A. Shahkhatuni, Henry A. Panosyan, Gregory H. J. Park, Rachel W. Martin, and Alexander Pines pp 6809–6813 DOI: 10.1021/jp047330g

A Butane Analogue, 3-Hexyne, Is Eclipsed Robert K. Bohn pp 6814–6816 DOI: 10.1021/jp0476040

First Observation of Electron Paired with Divalent and Trivalent Nonreactive Metal Cations in Water Julien Bonin, Isabelle Lampre, Behrouz Soroushian, and Mehran Mostafavi pp 6817–6819 DOI: 10.1021/jp047492c

Two-Bond Spin−Spin Coupling across a Hydrogen Bond:  X−Y Coupling in the Presence and Absence of the Proton Janet E. Del Bene pp 6820–6822 DOI: 10.1021/jp0400465

Femtosecond Photoelectron Imaging on Pyrazine:  S1 → T1 Intersystem Crossing and Rotational Coherence Transfer Masaaki TsubouchiBenjamin J. WhitakerToshinori Suzuki pp 6823–6835 DOI: 10.1021/jp0484985

Image Analysis of Defocused Single-Molecule Images for Three-Dimensional Molecule Orientation Studies Digambara Patra, Ingo Gregor, and Jörg Enderlein pp 6836–6841 DOI: 10.1021/jp048188m

Solvent-Separated Radical Ion Pairs and Free Ion Yields. 1. Effect of Temperature on Free Ion Formation in Solution Cheng Zhong, Jinwei Zhou, and Charles L. Braun pp 6842–6849 DOI: 10.1021/jp049486m

Temperature Dependence of the Alpha-Ester Rearrangement Reaction Geoffrey S. Tyndall, Andre S. Pimentel, and J. J. Orlando pp 6850–6856 DOI: 10.1021/jp048537c

Kinetic Studies of the Cl + HI Reaction Using Three Techniques Jessie Yuan, Ashutosh Misra, A. Goumri, Diane D. Shao, and Paul Marshall pp 6857–6862 DOI: 10.1021/jp047411c

Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier−Martins Pseudopotential:  Results for Ag and Au A. Alkauskas, A. Baratoff, and C. Bruder pp 6863–6868 DOI: 10.1021/jp037648t

Long-Range Effects in Oligopeptides. A Theoretical Study of the β-Sheet Structure of Glyn (n = 2−10) Viktória Horváth, Zoltán Varga, and Attila Kovács pp 6869–6873 DOI: 10.1021/jp049450u Supporting Info

Gauche/Trans Equilibria of 2,2‘-Bi-1,3-dioxepanyl and 2,2‘-Bi-1,3-dithiepanyl in Different Media - Theory and Experiment Yulin Lam, Ming Wah Wong, G. S. M. Kiruba, Hsing Hua Huang, and Eping Liang pp 6874–6878 DOI: 10.1021/jp048723i Supporting Info

The Highly Unsaturated Binuclear Chromium Carbonyl Cr2(CO)8 Se Li, R. Bruce King, and Henry F. Schaefer, III pp 6879–6885 DOI: 10.1021/jp040134p Supporting Info

Reassessment of the Level of Theory Required for the Epoxidation of Ethylene with Dioxiranes Olga Dmitrenko and Robert D. Bach pp 6886–6892 DOI: 10.1021/jp048264l Supporting Info

Quantum Chemistry Study of Actinide(III) and Lanthanide(III) Complexes with Tridentate Nitrogen Ligands Dominique Guillaumont pp 6893–6900 DOI: 10.1021/jp048550x

C, D, and E Electronic States of the SO2+ Ion Studied Using Multiconfiguration Second-Order Perturbation Theory Wen-Zuo Li and Ming-Bao Huang pp 6901–6907 DOI: 10.1021/jp048524z

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions Yan Zhao and Donald G. Truhlar pp 6908–6918 DOI: 10.1021/jp048147q Supporting Info

SiC3N:  A Promising Interstellar Molecule with Stable Cyclic Isomers Hui-ling Liu, Xu-ri Huang, Guang-hui Chen, Yi-hong Ding, and Chia-chung Sun pp 6919–6927 DOI: 10.1021/jp0484074 Supporting Info

Spin Transfer and Magnetic Interaction via Phosphorus in Nitronyl Nitroxide Radical Substituted Triphenylphosphine Derivatives Corinne Rancurel, Henrike Heise, Frank H. Köhler, Ulrich Schatzschneider, Eva Rentschler, Jose Vidal-Gancedo, Jaume Veciana, and Jean-Pascal Sutter: p 6928 DOI: 10.1021/jp0470290

Issue 34

Determination of Enantiomeric Composition by Fluorescence Anisotropy Yafei Xu and Matthew E. McCarroll pp 6929–6932 DOI: 10.1021/jp0472414

Charge Separation and Recombination in Photoexcited Oligo(p-phenylene vinylene):  Perylene Bisimide Arrays Close to the Marcus Inverted Region Edwin H. A. Beckers, Stefan C. J. Meskers, Albertus P. H. J. Schenning, Zhijian Chen, Frank Würthner, and René A. J. Janssen pp 6933–6937 DOI: 10.1021/jp048980n Supporting Info

Ultrafast Measurements of Charge and Excited-State Intramolecular Proton Transfer in Solutions of 4‘-(N,N-Dimethylamino) Derivatives of 3-Hydroxyflavone Simon Ameer-Beg, Stuart M. Ormson, Xavier Poteau, and Robert G. BrownPaolo Foggi, Laura Bussotti, and Frederik V. R. Neuwahl pp 6938–6943 DOI: 10.1021/jp048512d

Vibrational Energy Dependence of the Triplet Lifetime in Isolated, Photoexcited C60 Olof Echt, Shaoning Yao, and Rongping DengKlavs Hansen pp 6944–6952 DOI: 10.1021/jp048313u

Self-Aggregation in Pyrrole:  Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study Andrea Gómez-Zavaglia and Rui Fausto pp 6953–6967 DOI: 10.1021/jp048118f

Triplet Excited States of a d6 Ligand System in a Cubic Field Tohru Azumi and Sean P. McGlynn pp 6968–6974 DOI: 10.1021/jp0491055

Photophysical and Spectroscopic Studies of Indigo Derivatives in Their Keto and Leuco Forms J. Seixas de Melo, A. P. Moura, and M. J. Melo pp 6975–6981 DOI: 10.1021/jp049076y

IR-Induced Photoisomerization of Glycolic Acid Isolated in Low-Temperature Inert Matrices Igor D. Reva, Susana Jarmelo, Leszek Lapinski, and Rui Fausto pp 6982–6989 DOI: 10.1021/jp0483627 Supporting Info

On the Stabilization of Fullerenes by Caged Atoms:  Singly and Multiply Charged Sc3N@C78 and Sc3N@C80 Ions K. Głuch, S. Feil, S. Matt-Leubner, O. Echt, P. Scheier, and T. D. Märk pp 6990–6995 DOI: 10.1021/jp0483122

Photofragment Spectroscopy of π Complexes:  Au+(C2H4) and Pt+(C2H4) Kay L. Stringer, Murat Citir, and Ricardo B. Metz pp 6996–7002 DOI: 10.1021/jp0403691

Mechanism of Ozone-Promoted Uptake of NO2 by a Si-Rich H-Type Zeolite Arkadiy Gal', Atsushi Ogata, Shigeru Futamura, and Koichi Mizuno pp 7003–7008 DOI: 10.1021/jp049437+

Intrinsic Reactivity of Gaseous Halocarbocations toward Model Aromatic Compounds Ana E. P. M. Sorrilha, Leonardo S. Santos, Fábio C. Gozzo, Regina Sparrapan, Rodinei Augusti, and Marcos N. Eberlin pp 7009–7020 DOI: 10.1021/jp0488822

Rate Constant and Mechanism of the Reaction of OH Radicals with Acetic Acid in the Temperature Range of 229−300 K N. I. Butkovskaya, A. Kukui, N. Pouvesle, and G. Le Bras pp 7021–7026 DOI: 10.1021/jp048444v

Kinetic Study of the Gas-Phase Reactions of Cl Radicals with 3-Pentanone and 3-Hexanone Alfonso Aranda, Yolanda Díaz de Mera, Ana Rodríguez, Lorena Morales, and Ernesto Martínez pp 7027–7031 DOI: 10.1021/jp040279w

Rate Constants for the Gas-Phase Reactions of OH Radicals with a Series of Hydroxyaldehydes at 296 ± 2 K Jillian Baker, Janet Arey, and Roger Atkinson pp 7032–7037 DOI: 10.1021/jp048979o

Coupling Character between Imidazole and Imidazole Cation:  Implication for the Coupling Modes of Biomolecular Residues Shihai Yan, Yuxiang Bu, Zhaohua Cao, and Ping Li pp 7038–7049 DOI: 10.1021/jp048549y

Comparison of the AIM and Hirshfeld Totals, σ, and π Charge Distributions:  A Study of Protonation and Hydride Addition Processes Marcos Mandado, Christian Van Alsenoy, and Ricardo A. Mosquera pp 7050–7055 DOI: 10.1021/jp049338w

Resonant Capture of Low-Energy Electrons by Gas-Phase Glycine:  A Quantum Dynamics Calculation F. A. GianturcoR. R. Lucchese pp 7056–7062 DOI: 10.1021/jp049237y

Interaction between Cellooligosaccharides in Aqueous Solution from Molecular Dynamics Simulation:  Comparison of Cellotetraose, Cellopentaose, and Cellohexaose Myco Umemura, Yoshiaki Yuguchi, and Takahiro Hirotsu pp 7063–7070 DOI: 10.1021/jp049044a

Electron Affinities of Perfluoro Polycyclic Aromatic Hydrocarbon Radicals:  C6F5, C10F7, and C14F9 Qian-shu Li and Xue-jun FengYaoming Xie and Henry F. Schaefer III pp 7071–7078 DOI: 10.1021/jp040194v Supporting Info

Ion Pair SN2 Reactions at Nitrogen:  A High-Level G2M(+) Computational Study Yi Ren and San-Yan Chu pp 7079–7086 DOI: 10.1021/jp048345h Supporting Info

Trends in Stability for N18 Cages Stacie E. Sturdivant, Fredrica A. Nelson, and Douglas L. Strout pp 7087–7090 DOI: 10.1021/jp0481153

Electrophilic Attack on Sulfur−Sulfur Bonds. 1. Protonation of Various Isomers of the Homoatomic Sulfur Molecules Sn (n = 2−8) Ming Wah Wong, Tsz Sian Chwee, and Ralf Steudel pp 7091–7098 DOI: 10.1021/jp048017h

Analysis of the Production of Hydrogen from Alcohol from an Energy-Exchange Perspective Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Shigeru Kokaji pp 7099–7104 DOI: 10.1021/jp048436e Supporting Info

Isotope Effects in the Hydroformylation of Olefins with Cobalt Carbonyls as Catalysts Rina Tannenbaum and György Bor pp 7105–7111 DOI: 10.1021/jp048353y

Application of the Carr−Purcell Meiboom−Gill Pulse Sequence for the Acquisition of Solid-State NMR Spectra of Spin-1/2 Nuclei Ivan Hung, Aaron J. Rossini, and Robert W. Schurko pp 7112–7120 DOI: 10.1021/jp0401123 Supporting Info

Comment on “Phantom Activation Volumes” Sefton D. Hamann and William J. le Noble pp 7121–7123 DOI: 10.1021/jp031007g Supporting Info

Reply to “Comment on ‘Phantom Activation Volumes'” Raymond A. Firestone and Kevin A. Swiss pp 7124–7126 DOI: 10.1021/jp0310089

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 7127–7128 DOI: 10.1021/jp040467m

Issue 35

Understanding Copper-Based Atom-Transfer Radical Polymerization in Aqueous Media Géraldine Coullerez, Anna Carlmark, Eva Malmström, and Mats Jonsson pp 7129–7131 DOI: 10.1021/jp048996d Supporting Info

Ultrafast Dynamics of Pyrene Excimer Formation in Y Zeolites Karen A. W. Y. Cheng, Norman P. Schepp, and Frances L. Cozens pp 7132–7134 DOI: 10.1021/jp046935+ Supporting Info

A Woodward−Hoffmann Approach to the C60 Cluster Opening Leading to Homo[60]fullerenes Ewout Kemner, Andreas Hirsch, and Francesco Zerbetto pp 7135–7138 DOI: 10.1021/jp047580x

Dynamical Solvent Control of Electron Transfer in a Flexible, Tethered Donor−Acceptor Pair Na'il Saleh and John F. Kauffman pp 7139–7146 DOI: 10.1021/jp048279j

Rate Constant of Bimolecular Triplet Energy Transfer from Chrysene in the Higher Triplet Excited States Xichen Cai, Masanori Sakamoto, Michihiro Hara, Sachiko Tojo, Kiyohiko Kawai, Masayuki Endo, Mamoru Fujitsuka, and Tetsuro Majima pp 7147–7150 DOI: 10.1021/jp0479771

Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 1. The Local Structure in Pure Liquids A. V. Gubskaya and P. G. Kusalik pp 7151–7164 DOI: 10.1021/jp0489222

Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 2. Structure in Aqueous Solutions A. V. Gubskaya and P. G. Kusalik pp 7165–7178 DOI: 10.1021/jp048921+

Matrix Photochemistry of the Chlorocarbonyl Sulfenyl Compounds ClC(O)SY, with Y = Cl or CH3 Rosana M. Romano, Carlos O. Della Védova, and Anthony J. Downs pp 7179–7187 DOI: 10.1021/jp048756y

Origin of Size-Dependent Reactivity of Nickel Cluster Ions with Methanol Ramkuber T. Yadav, Masahiko Ichihashi, and Tamotsu Kondow pp 7188–7192 DOI: 10.1021/jp0400723

Direct Measurement of the Fast, Reversible Addition of Oxygen to Cyclohexadienyl Radicals in Nonpolar Solvents James W. Taylor, Gerhard Ehlker, Hans-Heinrich Carstensen, Leah Ruslen, Robert W. Field, and William H. Green pp 7193–7203 DOI: 10.1021/jp0379547

Rate Constant for the Reaction H + C2H5 at T = 150−295 K André S. Pimentel, Walter A. Payne, Fred L. Nesbitt, Regina J. Cody, and Louis J. Stief pp 7204–7210 DOI: 10.1021/jp040204s

What Influences Barrier Heights in Hydrogen Abstraction from Thiols by Carbon-Centered Radicals? A Curve-Crossing Study Kaitlin D. Beare and Michelle L. Coote pp 7211–7221 DOI: 10.1021/jp048092s Supporting Info

Theory of Vibrational Circular Dichroism and Infrared Absorption:  Extension to Molecules with Low-Lying Excited Electronic States Laurence A. Nafie pp 7222–7231 DOI: 10.1021/jp0499124

Selenoxides Are Better Hydrogen-Bond Acceptors than Sulfoxides:  a Crystallographic Database and Theoretical Investigation Eric Renault and Jean-Yves Le Questel pp 7232–7240 DOI: 10.1021/jp0482870

Multiconfigurational Self-Consistent Field Study of the Excited State Properties of 4-Thiouracil in the Gas Phase M. K. Shukla and Jerzy Leszczynski pp 7241–7246 DOI: 10.1021/jp049358y

Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane:  Initiation via UV Photolysis and Hydrogen Abstraction W. Sean McGivern, Hahkjoon Kim, Joseph S. Francisco, and Simon W. North pp 7247–7252 DOI: 10.1021/jp0311613 Supporting Info

Fukui Indexes Applied to the Reduced and Nonreduced Species of the Nickel(II) Tetraazadinaphtho[14]annulene Complex and Its Protonated Derivative Ángel Ríos-Escudero, Juan Costamagna, and Gloria I. Cárdenas-Jirón pp 7253–7260 DOI: 10.1021/jp049250i

Solvation of Calcium Ion in Polar Solvents:  An X-ray Diffraction and ab Initio Study Tünde Megyes, Tamás Grósz, Tamás Radnai, Imre Bakó, and Gábor Pálinkás pp 7261–7271 DOI: 10.1021/jp048838m

Vibrational Interactions in the Amide I Subspace of the Oligomers and Hydration Clusters of N-Methylacetamide Hajime Torii pp 7272–7280 DOI: 10.1021/jp048320i

Reactivity Indices for Radical Reactions Involving Polyaromatics Karen Hemelsoet, Veronique Van Speybroeck, Guy B. Marin, Frank De Proft, Paul Geerlings, and Michel Waroquier pp 7281–7290 DOI: 10.1021/jp048743k Supporting Info

Vibrational Frequencies of Amides and Amide Dimers:  The Assessment of PW91XC Functional George V. Papamokos and Ioannis N. Demetropoulos pp 7291–7300 DOI: 10.1021/jp049563d Supporting Info

Ab Initio Study of the Photochemistry of c-C2H2Si Masae Takahashi and Kenkichi Sakamoto pp 7301–7305 DOI: 10.1021/jp048424t

Electronic States of TlX (X = As, Sb, Bi):  A Configuration Interaction Study Anjan Chattopadhyay and Kalyan Kumar Das pp 7306–7317 DOI: 10.1021/jp048398z

W-Band 17O Pulsed Electron Nuclear Double Resonance Study of Gadolinium Complexes with Water Arnold M. Raitsimring and Andrei V. AstashkinDebbie Baute and Daniela GoldfarbPeter Caravan pp 7318–7323 DOI: 10.1021/jp040306i

Recognition of Biologically and Environmentally Important Phosphate Anions by Calix[4]pyrrole:  Thermodynamic Aspects Angela F. Danil de Namor and Mohammed Shehab pp 7324–7330 DOI: 10.1021/jp031343x

Hydrogen Bonding in ROH:R‘OH (R, R‘ = H, CH3, C2H5) Heterodimers: Matrix-Dependent Structure and Infrared-Induced Isomerization S. Coussan, P. Roubin, and J. P. Perchard pp 7331–7338 DOI: 10.1021/jp048303t

Issue 36

Anomalously Slow Diffusion of Single Molecules near a Patterned Surface Erwen Mei, Alexey Sharonov, Feng Gao, James H. Ferris, and Robin M. Hochstrasser pp 7339–7346 DOI: 10.1021/jp0482161

Simulations of the Vibrational Relaxation of a Model Diatomic Molecule in a Nanoconfined Polar Solvent Shenmin Li, Tricia D. Shepherd, and Ward H. Thompson pp 7347–7355 DOI: 10.1021/jp048361e

The Crystalline Enol of 1,3-Cyclohexanedione and Its Complex with Benzene:  Vibrational Spectra, Simulation of Structure and Dynamics and Evidence for Cooperative Hydrogen Bonding Bruce S. Hudson, Dale A. Braden, Damian G. Allis, Tim Jenkins, Sergey Baronov, Chris Middleton, Robert Withnall, and Craig M. Brown pp 7356–7363 DOI: 10.1021/jp048613b

Solvation Dynamics of Large van der Waals Aniline−Arn Clusters:  Experiment and Theory T. Pino, P. Parneix, S. Douin, and Ph. Bréchignac pp 7364–7371 DOI: 10.1021/jp048217t

The Dimethyl Ether−OCS Dimer:  Rotational Spectrum, Structure, and Ab Initio Calculations Josh J. Newby, Rebecca A. Peebles, and Sean A. Peebles pp 7372–7378 DOI: 10.1021/jp0476747 Supporting Info

Gas-Phase Acidities of cis- and trans-2-tert-Butyl-1,3-dithian-5-ol Anthony Adeuya, Alexander Artau, Hilkka I. Kenttämaa, and Robert R. Squires pp 7379–7385 DOI: 10.1021/jp048812v

Kinetic Studies on the Reactions of Hydroxyl Radicals with a Series of Alkoxy Esters S. M. O'Donnell and H. W. SidebottomJ. C. WengerA. Mellouki and G. Le Bras pp 7386–7392 DOI: 10.1021/jp048782w

Relative Reaction Rates of HCHO, HCDO, DCDO, H13CHO, and HCH18O with OH, Cl, Br, and NO3 Radicals Karen L. Feilberg, Matthew S. Johnson, and Claus J. Nielsen pp 7393–7398 DOI: 10.1021/jp048329k

Photophysics of Ion Clusters Formed between [Ru(bpy)3]2+ and the Polyoxotungstate Anion [S2W18O62]4- Michael K. Seery, Liz Guerin, Robert J. Forster, Etienne Gicquel, Victoria Hultgren, Alan M. Bond, Anthony G. Wedd, and Tia E. Keyes pp 7399–7405 DOI: 10.1021/jp0482464 Supporting Info

Optical Limiting Properties of Zinc- and Platinum-Based Organometallic Compounds Alexander Baev, Oscar Rubio-Pons, Faris Gel'mukhanov, and Hans Ågren pp 7406–7416 DOI: 10.1021/jp040078s

From the Isolated Molecule to Oligomers and the Crystal:  A Static Density Functional Theory and Car−Parrinello Molecular Dynamics Study of Geometry and Potential Function Modifications of the Short Intramolecular Hydrogen Bond in Picolinic Acid N-Oxide Jarosław Panek, Jernej Stare, and Dušan Hadži pp 7417–7423 DOI: 10.1021/jp0495794

Ground State and Heat of Formation of MgB2 Edmond P. F. Lee and Timothy G. Wright pp 7424–7428 DOI: 10.1021/jp0474677

Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model Shiang-Tai Lin, Jaeeon Chang, Shu Wang, William A. Goddard III, and Stanley I. Sandler pp 7429–7439 DOI: 10.1021/jp048813n Supporting Info

Anionic States of Six-Membered Aromatic Phosphorus Heterocycles As Studied by Electron Transmission Spectroscopy and ab Initio Methods Alberto Modelli, Balázs Hajgató, John F. Nixon, and László Nyulászi pp 7440–7447 DOI: 10.1021/jp0480596

Gallium Clusters Gan (n = 1−6):  Structures, Thermochemistry, and Electron Affinities Yi Zhao, Wenguo Xu, and Qianshu LiYaoming Xie and Henry F. Schaefer, III pp 7448–7459 DOI: 10.1021/jp0402784 Supporting Info

Zero-Field Splitting, Field-Dependent Magnetization of Mixed-Valent S = 3/2 Diruthenium(II,III) Tetracarboxylates William W. Shum, Yi Liao, and Joel S. Miller pp 7460–7462 DOI: 10.1021/jp048703g

The Stability of Arylpentazoles Peter Carlqvist, Henrik Östmark, and Tore Brinck pp 7463–7467 DOI: 10.1021/jp0484480

An ab Initio Study on [1,2] Rearrangement Reactions of Silylmethanol H3SiCH2OH Yongming Yu and Shengyu Feng pp 7468–7472 DOI: 10.1021/jp048197v

Molecular Conformation and Structural Changes in Crystalline Photochromism of 3-Furylfulgide Lamia Khedhiri, Anne Corval, Roger Casalegno, and Mohamed Rzaigui pp 7473–7478 DOI: 10.1021/jp048137p Supporting Info

Issue 37

NMR Spectroscopic Evidence for an Intermediate of Formic Acid in the Water−Gas−Shift Reaction Ken Yoshida, Chihiro Wakai, Nobuyuki Matubayasi, and Masaru Nakahara pp 7479–7482 DOI: 10.1021/jp047086t

Fast Photodynamics of Aqueous Formic Acid Jan Thøgersen, Svend Knak Jensen, Ove Christiansen, and Søren R. Keiding pp 7483–7489 DOI: 10.1021/jp048593d

Cavity Size Effect on the Excited State Dynamics of Methyl 4-(Dimethylamino)benzoate−Cyclodextrin Complexes Yoshihisa Matsushita, Tadashi Suzuki, Teijiro Ichimura, and Takumi Hikida pp 7490–7496 DOI: 10.1021/jp036624j

Photoinduced Electron Transfer in Self-Assembled Dimers of 3-Fold Symmetric Donor−Acceptor Molecules Based on Perylene-3,4:9,10-bis(dicarboximide) Boris Rybtchinski, Louise E. Sinks, and Michael R. Wasielewski pp 7497–7505 DOI: 10.1021/jp048883u Supporting Info

Base-Catalyzed Hydrogen/Deuterium Exchange between Water and Acetonitrile in Anionic Water Clusters O. Petru Balaj, Chi-Kit Siu, Iulia Balteanu, Brigitte S. Fox-Beyer, Martin K. Beyer, and Vladimir E. Bondybey pp 7506–7512 DOI: 10.1021/jp047955e Supporting Info

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile Xiaopeng Xuan, Hucheng Zhang, Jianji Wang, and Hanqing Wang pp 7513–7521 DOI: 10.1021/jp047313r

Aggregation-Induced Emission of cis,cis-1,2,3,4-Tetraphenylbutadiene from Restricted Intramolecular Rotation Junwu Chen, Bin Xu, Xiaoying Ouyang, Ben Zhong Tang, and Yong Cao pp 7522–7526 DOI: 10.1021/jp048475q

Low-Temperature Reactions of OH Radicals with Propene and Isoprene in Pulsed Laval Nozzle Expansions Tim Spangenberg, Sven Köhler, Björn Hansmann, Uwe Wachsmuth, and Bernd AbelMark A. Smith pp 7527–7534 DOI: 10.1021/jp031228m

A Kinetic Analysis of the Effect of O2 on the Reactions of Atomic Bromine with Some Hydrocarbons and Ethers Lori M. Anthony and John M. Roscoe pp 7535–7547 DOI: 10.1021/jp0494640

Ionic Reactions between Formaldehyde and Hydrocarbons. H2 Transfer as a Hydrogenation Mechanism in Astrochemistry Gregory J. Francis, Paul F. Wilson, Robert G. A. R. Maclagan, Colin G. Freeman, Michael Meot-Ner (Mautner), and Murray J. McEwan pp 7548–7553 DOI: 10.1021/jp048128g

Mechanistic Investigations on the Belousov−Zhabotinsky Reaction with Oxalic Acid Substrate. 2. Measuring and Modeling the Oxalic Acid−Bromine Chain Reaction and Simulating the Complete Oscillatory System Krisztina Pelle, Maria Wittmann, Klára Lovrics, and Zoltán Noszticzius pp 7554–7562 DOI: 10.1021/jp047472a

Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics. II. A Seven-Site Fluctuating Charge and Flexible Body Water Potential Function for Liquid Water Yang Wu and Zhong-Zhi Yang pp 7563–7576 DOI: 10.1021/jp0493881

Absorption and Fluorescence of 3-Methylindole:  A Theoretical Study, Including H2O Interactions Ken R. F. Somers and Arnout Ceulemans pp 7577–7583 DOI: 10.1021/jp049648e

Radiationless Decay of Excited States of Uracil through Conical Intersections Spiridoula Matsika pp 7584–7590 DOI: 10.1021/jp048284n Supporting Info

Dependence of α-Proton Hyperfine Couplings on Free Radical Geometry Paul A. Erling and William H. Nelson pp 7591–7595 DOI: 10.1021/jp0482159

Density Functional Theory Studies on Structure, Spectra, and Electronic Properties of 3,7-Dinitrodibenzobromolium Cation and Chloride Xin Huai Zhang and Yuan Ping FengYu Zong Chen pp 7596–7602 DOI: 10.1021/jp048158j

Tautomerism in Hydroxynaphthaldehyde Anils and Azo Analogues:  a Combined Experimental and Computational Study Walter M. F. Fabian, Liudmil Antonov, Daniela Nedeltcheva, Fadhil S. Kamounah, and Peter J. Taylor pp 7603–7612 DOI: 10.1021/jp048035z Supporting Info

Computational Study of the Reactions between XO (X = Cl, Br, I) and Dimethyl Sulfide Hasan Sayin and Michael L. McKee pp 7613–7620 DOI: 10.1021/jp0479116 Supporting Info

Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics Stefan Andersson and Myrta Grüning pp 7621–7636 DOI: 10.1021/jp040448c Supporting Info

Issue 38

Copper Catalysis of the Oxidation of Iodide by [FeIII(bpy)2(CN)2]+ in Acetonitrile Xiaoguang Wang and David M. Stanbury pp 7637–7638 DOI: 10.1021/jp046782q

Unimolecular Rearrangement of trans-FONO to FNO2. A Possible Model System for Atmospheric Nitrate Formation G. Barney EllisonJohn M. Herbert and Anne B. McCoyJohn F. Stanton and Peter G. Szalay pp 7639–7642 DOI: 10.1021/jp047220+

A Connection between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates G. V. GibbsD. F. CoxK. M. Rosso pp 7643–7645 DOI: 10.1021/jp047202s

Photodissociation of Unsaturated Alcohols. Energy Distribution in the Nascent OH Radicals Suresh Dhanya, Awadhesh Kumar, Hari P. Upadhyaya, Prakash D. Naik, and Rameshwar D. Saini pp 7646–7652 DOI: 10.1021/jp047657h

Solvent Effects on the Fluorescence Depolarization Rates of Coumarins in Solution:  The Likely Influence of Site-Selective Hydrogen Bonding Taeg Gyum Kim and Michael R. Topp pp 7653–7659 DOI: 10.1021/jp048032m

Two Types of Sources of Wave Trains in a Two-Variable Chemical Model of a Bistable Reaction−Diffusion System Marcin Leda and Andrzej L. Kawczyński pp 7660–7670 DOI: 10.1021/jp0480899

Experimental and Numerical Studies of Ethanol Decomposition Reactions Juan Li, Andrei Kazakov, and Frederick L. Dryer pp 7671–7680 DOI: 10.1021/jp0480302

Substitution Patterns in Mono-BN-Fullerenes:  Cn (n = 20, 24, 28, 32, 36, and 40) Jayasree Pattanayak, Tapas Kar, and Steve Scheiner pp 7681–7685 DOI: 10.1021/jp047833m

Theoretical Study on the Rearrangement of β-OH and γ-OH in ESI Mass Spectrometry by N-Phosphorylation Zhong-Zhou Chen, Yan-Mei Li, Hai-Yan Wang, Jin-Tang Du, and Yu-Fen Zhao pp 7686–7690 DOI: 10.1021/jp040024i Supporting Info

Model Calculations about the Influence of Protic Environments on the Alkylation Step of Epoxide, Aziridine, and Thiirane Based Cysteine Protease Inhibitors Holger Helten, Tanja Schirmeister, and Bernd Engels pp 7691–7701 DOI: 10.1021/jp048784g Supporting Info

Alcoholysis of N-Methyl-1,2-Thiazetidine-1,1-Dioxide:  DFT Study of Water and Alcohol Effects Maoxia He, Dacheng Feng, Feng Zhu, and Zhengting Cai pp 7702–7708 DOI: 10.1021/jp048374s

Effects of Hydrogen Bonding on the Acidity of Uracil Derivatives Sarah R. Whittleton, Ken C. Hunter, and Stacey D. Wetmore pp 7709–7718 DOI: 10.1021/jp048318r

Resolution of Carvedilol's Conformational Surface via Gas and Solvent Phase Density Functional Theory Optimizations and NMR Spectroscopy David R. P. Almeida, Donna M. Gasparro, Tamás A. Martinek, Ferenc Fülöp, and Imre G. Csizmadia pp 7719–7729 DOI: 10.1021/jp0403240 Supporting Info

The Determination of Cis−Trans Conformations in Tetrahedral p-Phenylene Vinylene Oligomers John E. Bushnell, Paul R. Kemper, Guillermo C. Bazan, and Michael T. Bowers pp 7730–7735 DOI: 10.1021/jp0480910 Supporting Info

Theoretical Study of Molecular Structures and Properties of the Complete Series of Chlorophenols Jun Han, Richard L. Deming, and Fu-Ming Tao pp 7736–7743 DOI: 10.1021/jp047923r Supporting Info

Quantum Mechanics Calculations on Rhodamine Dyes Require Inclusion of Solvent Water for Accurate Representation of the Structure Luigi Cavallo, Madeleine H. Moore, John E. T. Corrie, and Franca Fraternali pp 7744–7751 DOI: 10.1021/jp047863p Supporting Info

Thermodynamic Properties of C1 and C2 Bromo Compounds and Radicals. A Relativistic ab Initio Study Mikhal Oren, Mark A. Iron, Alexander Burcat, and Jan M. L. Martin pp 7752–7761 DOI: 10.1021/jp0475786 Supporting Info

Anomeric Effect on Geminal and Vicinal JHH NMR Coupling Constants Cláudio F. Tormena, Roberto Rittner, Rubén H. Contreras, and Juan E. Peralta pp 7762–7768 DOI: 10.1021/jp047226z

Issue 39

Richard Bersohn Memorial Issue pp 7769–7770 DOI: 10.1021/jp040432m

Colleagues of Richard Bersohn p 7771 DOI: 10.1021/jp040433e

List of Publications of Richard Bersohn pp 7772–7777 DOI: 10.1021/jp0404697

Photoinduced Cooling of Polyatomic Molecules in an Electronically Excited State in the Presence of Dushinskii Rotations Reuven Ianconescu and Eli Pollak pp 7778–7784 DOI: 10.1021/jp037739q

Reactions of Cl Atoms with Dimethyl Sulfide:  A Theoretical Calculation and an Experimental Study with Cavity Ring-Down Spectroscopy Shinichi Enami, Yukio Nakano, Satoshi Hashimoto, and Masahiro KawasakiSimone AloisioJoseph S. Francisco pp 7785–7789 DOI: 10.1021/jp049772y Supporting Info

Photodissociation of HCl and DCl:  Polarization of Atomic Photofragments Alex BrownG. G. Balint-KurtiO. S. Vasyutinskii pp 7790–7800 DOI: 10.1021/jp0497615

Near-UV Absorption Spectrum of the Phenoxyl Radical and Kinetics of Its Reaction with CH3 Kenichi Tonokura, Teppei Ogura, and Mitsuo Koshi pp 7801–7805 DOI: 10.1021/jp049664b

Probing Excited Electronic States Using Vibrationally Mediated Photolysis:  Application to Hydrogen Iodide Jon P. Camden, Hans A. Bechtel, Davida J. Ankeny Brown, Andrew E. Pomerantz, and Richard N. ZareRobert J. Le Roy pp 7806–7813 DOI: 10.1021/jp049051z

Electric Fields on Oxidized Silicon Surfaces:  Static Polarization of PbSe Nanocrystals Chaya H. Ben-Porat, Oksana Cherniavskaya, and Louis BrusKyung-Sang Cho and Christopher B. Murray pp 7814–7819 DOI: 10.1021/jp037418e

Solvation of the Azide Anion (N3-) in Water Clusters and Aqueous Interfaces:  A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations Xin Yang, Boggavarapu Kiran, Xue-Bin Wang, and Lai-Sheng WangMartin Mucha and Pavel Jungwirth pp 7820–7826 DOI: 10.1021/jp0496396

Photodetachment Imaging Study of the Vinoxide Anion M. Shane Bowen and Robert E. Continetti pp 7827–7831 DOI: 10.1021/jp040083w

On the Cl*(2P1/2) Reactivity and the Effect of Bend Excitation in the Cl + CH4/CD4 Reactions Jingang Zhou, Jim J. Lin, Bailin Zhang, and Kopin Liu pp 7832–7836 DOI: 10.1021/jp040128t

One Pot Synthesis of Nanoparticles of Aqueous Colloidal Polyaniline and Its Au−Nanoparticle Composite from Monomer Vapor Tridib Kumar Sarma and Arun Chattopadhyay pp 7837–7842 DOI: 10.1021/jp049348x

Ultrafast Intramolecular Electronic Energy-Transfer Dynamics in a Bichromophoric Molecule Jahur A. Mondal, G. Ramakrishna, Ajay K. Singh, Hirendra N. Ghosh, M. Mariappan, Bhaskar G. Maiya, Tulsi Mukherjee, and Dipak K. Palit pp 7843–7852 DOI: 10.1021/jp049309l

Ionization Dynamics of the Small-Sized Water Clusters:  A Direct Ab Initio Trajectory Study Hiroto Tachikawa pp 7853–7862 DOI: 10.1021/jp049269l Supporting Info

Photodissociation of Nitrous Oxide Revisited by High-Resolution Photofragment Imaging:  Energy Partitioning Tatsuhiro Nishide and Toshinori Suzuki pp 7863–7870 DOI: 10.1021/jp048966a

Steady State and Multifrequency Phase Fluorometry Studies of Binding Site Flexibility in Related Antibodies Gopi S. Mohan, Philip T. Chiu, Cathrine A. Southern, and Patricia B. O'Hara pp 7871–7877 DOI: 10.1021/jp049330m

Coherent Control in Nanolithography:  Rydberg Atoms Nam A. Nguyen, Bijoy K. Dey, Moshe Shapiro, and Paul Brumer pp 7878–7888 DOI: 10.1021/jp040035b

Competing Pathways in the 248 nm Photodissociation of Propionyl Chloride and the Barrier to Dissociation of the Propionyl Radical Laura R. McCunn, Maria J. Krisch, Kana Takematsu, and Laurie J. ButlerJinian Shu pp 7889–7894 DOI: 10.1021/jp0496506

Tunable Synchrotron Vacuum Ultraviolet Ionization, Time-of-Flight Investigation of the Photodissociation of trans-Crotonaldehyde at 193 nm Jinian Shu, Darcy S. Peterka, Stephen R. Leone, and Musahid Ahmed pp 7895–7902 DOI: 10.1021/jp049638d

Rotationally Resolved Infrared Spectroscopy of the Hydroxymethyl Radical (CH2OH) Lin Feng, Jie Wei, and Hanna Reisler pp 7903–7908 DOI: 10.1021/jp040101+

Imaging the Dynamics of Reactions of Chlorine Atoms with Methyl Halides Rachel L. Toomes, Alrik J. van den Brom, and Theofanis N. KitsopoulosCraig Murray and Andrew J. Orr-Ewing pp 7909–7914 DOI: 10.1021/jp040108r

The EF, GK, H1Σg+, I1Πg, and J1Δg States of HD:  Term Values and Fluorescence Lifetimes Toshio Yoshinari, Yoshihiro Ogi, and Koichi Tsukiyama pp 7915–7921 DOI: 10.1021/jp0401022

Doppler-Resolved Spectroscopy as an Assignment Tool in the Spectrum of Singlet Methylene Gregory E. Hall, Anatoly V. Komissarov, and Trevor J. Sears pp 7922–7927 DOI: 10.1021/jp0494133 Supporting Info

Photodissociation of Nitrosobenzene and Decomposition of Phenyl Radical Cheng-Ming Tseng, Y. M. Choi, Cheng-Liang Huang, Chi-Kung Ni, Yuan T. Lee, and M. C. Lin pp 7928–7935 DOI: 10.1021/jp049425o

Photodissociation Dynamics of Dimethyl Sulfide Following Excitation within the First Absorption Band Jonathan Barr, Inmaculada Torres, Enrique Verdasco, Luis Bañares, and F. J. AoizBruno Martínez-Haya pp 7936–7948 DOI: 10.1021/jp049344s

I*(2P1/2) and Cl*(2P1/2) Production from Chloroiodobenzenes in the Ultraviolet Dulal Senapati, Sandip Maity, and Puspendu K. Das pp 7949–7953 DOI: 10.1021/jp049345k

Photodissociation Dynamics of Cl2O:  Interpretation of Electronic Transitions Melanie Roth, Christof Maul, and Karl-Heinz Gericke pp 7954–7964 DOI: 10.1021/jp049334r

O(3PJ) Alignment from the Photodissociation of SO2 at 193 nm M. Brouard, R. Cireasa, A. P. Clark, T. J. Preston, and C. VallanceG. C. GroenenboomO. S. Vasyutinskii pp 7965–7976 DOI: 10.1021/jp049328v

Observation of the Direct S2 → S0 Two-Photon Fluorescence between 370 and 480 nm and the Hyperpolarizability of Crystal Violet (CV) from Spectrally Resolved Hyper-Rayleigh Scattering Measurement Yi Rao, Xun-min Guo, Yi-Song Tao, and Hong-fei Wang pp 7977–7982 DOI: 10.1021/jp049326a

Theoretical Study of Oxygen Isotope Exchange and Quenching in the O(1D) + CO2 Reaction A. M. Mebel, M. Hayashi, V. V. Kislov, and S. H. Lin pp 7983–7994 DOI: 10.1021/jp049315h Supporting Info

Energy Dependence of Oxygen Isotope Exchange and Quenching in the O(1D) + CO2 Reaction:  A Crossed Molecular Beam Study Mark J. Perri, Annalise L. Van Wyngarden, Jim J. Lin, Yuan T. Lee, and Kristie A. Boering pp 7995–8001 DOI: 10.1021/jp0485845

Hydrogen Atom Formation in the Photolysis of Acetone at 193 nm Kenshi Takahashi, Tomoki Nakayama, and Yutaka MatsumiYoshihiro Osamura pp 8002–8008 DOI: 10.1021/jp049320l

Collisional Energy Transfer between Hot Pyrazine and Cold CO:  A Classical Trajectory Study Cortney J. Higgins and Sally Chapman pp 8009–8018 DOI: 10.1021/jp040140l

Distances in Molecular Graphs Wataru Katouda, Takashi Kawai, Tetsuhiko Takabatake, and Akio TanakaMalcolm Bersohn and Daniel Gruner pp 8019–8026 DOI: 10.1021/jp049300j

Photodissociation Dynamics of Cyclohexyl Cyanide and Cyclohexyl Isocyanide at 193 nm Tae Yeon Kang, Hyun Soon Choi, Seung Keun Shin, and Hong Lae Kim pp 8027–8031 DOI: 10.1021/jp040145i

Resonance Raman Study of the Short-Time Photodissociation Dynamics of the A-Band Absorption of Cyclopropyl Iodide in Cyclohexane Solution Xuming Zheng, Yun-Liang Li, and David Lee Phillips pp 8032–8039 DOI: 10.1021/jp0492772

Characterization of the External Surface of Silicalites Employing Electron Paramagnetic Resonance, Zhiqiang Liu, M. Francesca Ottaviani, Lloyd Abrams, Xuegong Lei, and Nicholas J. Turro pp 8040–8047 DOI: 10.1021/jp049275h Supporting Info

UV Photodissociation Dynamics of CD3SOCD3:  Photofragment Translational and Internal Energy Distribution G. A. Pino, I. Torres, G. A. Amaral, F. J. Aoiz, and L. Bañares pp 8048–8057 DOI: 10.1021/jp0492873

Applications of Molecular Theory of Sum-Frequency Generations To Study Molecular Chirality M. Hayashi, S. H. Lin, and Y. R. Shen pp 8058–8076 DOI: 10.1021/jp0492467 Supporting Info

High-Resolution Ion-Imaging Studies of the Photodissociation of the BrCl+ Cation N. Hendrik Nahler, Olivier P. J. Vieuxmaire, Josephine R. Jones, and Michael N. R. AshfoldAndré T. J. B. EppinkA. Marcela Coriou and David H. Parker pp 8077–8083 DOI: 10.1021/jp049238q

Collisional Depolarization in Laser-Induced Fluorescence of OH Elizabeth A. Brinkman and David R. Crosley pp 8084–8088 DOI: 10.1021/jp040155j

Intramolecular Dynamics in the Photofragmentation of Initially Vibrationally Excited CH2Cl2 Ran Marom, Amir Golan, Salman Rosenwaks, and Ilana Bar pp 8089–8095 DOI: 10.1021/jp049217w

Equilibrium Constants of the Reaction of Cl with O2 in the Formation of ClOO Kohsuke Suma, Yoshihiro Sumiyoshi, and Yasuki EndoShinichi Enami, Simone Aloisio, Satoshi Hashimoto, and Masahiro KawasakiSatoshi Nishida and Yutaka Matsumi pp 8096–8099 DOI: 10.1021/jp049124e

Slicing Using a Conventional Velocity Map Imaging Setup:  O2, I2, and I2+ Photodissociation Dmitri A. Chestakov, Shiou-Min Wu, Guorong Wu, and David H. ParkerAndré T. J. B. EppinkTheofanis N. Kitsopoulos pp 8100–8105 DOI: 10.1021/jp0491111

DC Slice Imaging of CH3Cl Photolysis at 193.3 nm Dave Townsend, Suk Kyoung Lee, and Arthur G. Suits pp 8106–8114 DOI: 10.1021/jp0490756

Action Spectroscopy and Photodissociation of Vibrationally Excited Methanol J. Matthew Hutchison, Robert J. Holiday, Andreas Bach, Shizuka Hsieh, and F. Fleming Crim pp 8115–8118 DOI: 10.1021/jp049074d

Photodissociation of Water Dimer at 205 nm Masahiro Kawasaki, Akihiro Sugita, and Christopher RamosYutaka MatsumiHiroto Tachikawa pp 8119–8124 DOI: 10.1021/jp048857w

Photodissociation of the tert-butyl Radical, C4H9 M. Zierhut, W. Roth, and I. Fischer pp 8125–8130 DOI: 10.1021/jp048792x

Termolecular Collisions:  Comparison between Analytical Expression and Trajectory Calculations Victor Bernshtein and Izhack Oref pp 8131–8133 DOI: 10.1021/jp0486393

Photodissociation of Vibrationally Excited Pernitric Acid:  HO2NO2 (2ν1) + 390 nm Jamie Matthews, Ramesh Sharma, and Amitabha Sinha pp 8134–8139 DOI: 10.1021/jp040285s

Issue 40

Shock Tube Kinetic Study for the Reaction of H Atoms with SO2: Comparison between Experiments and Theory Yoshinori Murakami, Shouichi Onishi, and Nobuyuki Fujii pp 8141–8144 DOI: 10.1021/jp0403700

Electronic Structure and Bonding in Rhodium Monophosphide Runhua Li and Walter J. Balfour pp 8145–8146 DOI: 10.1021/jp046373u

Transient Absorption Spectra and Lifetimes of Benzophenone Ketyl Radicals in the Excited State Masanori Sakamoto, Xichen Cai, Michihiro Hara, Sachiko Tojo, Mamoru Fujitsuka, and Tetsuro Majima pp 8147–8150 DOI: 10.1021/jp047058a

Dynamics of Intermolecular Hydrogen Bonds in the Excited States of 4‘-Dialkylamino-3-hydroxyflavones. On the Pathway to an Ideal Fluorescent Hydrogen Bonding Sensor Vasyl V. Shynkar, Andrey S. Klymchenko, Etienne Piémont, Alexander P. Demchenko, and Yves Mély pp 8151–8159 DOI: 10.1021/jp047990l

Biomolecular Springs:  Low-Frequency Collective Helical Vibrations of Ace-Glyn-NHMe (n = 3−8). A DFT Study Employing the PW91XC Functional George V. Papamokos and Ioannis N. Demetropoulos pp 8160–8169 DOI: 10.1021/jp049551s Supporting Info

Electronic and Structural Evidences for Charge Transfer and Localization in Iodine-Doped Pentacene M. Brinkmann, V. S. Videva, A. Bieber, J. J. André, and P. TurekL. Zuppiroli, P. Bugnon, M. Schaer, and F. NueschR. Humphry-Baker pp 8170–8179 DOI: 10.1021/jp048343x

Identifiability of the Model of the Intermolecular Excited-State Proton Exchange Reaction in the Presence of pH Buffer Noël Boens and Nikola BasarićEugene NovikovLuis Crovetto, Angel Orte, Eva M. Talavera, and Jose M. Alvarez-Pez pp 8180–8189 DOI: 10.1021/jp0402941

Fluorescence Quenching in Electron-Donating Solvents. 2. Solvent Dependence and Product Dynamics Ana Morandeira, Alexandre Fürstenberg, and Eric Vauthey pp 8190–8200 DOI: 10.1021/jp048048c

Photoinduced Multistep Electron Transfer in an Oligoaniline−Oligo(p-phenylene Vinylene)−Perylene Diimide Molecular Array Alicia Marcos Ramos, Edwin H. A. Beckers, Ton Offermans, Stefan C. J. Meskers, and René A. J. Janssen pp 8201–8211 DOI: 10.1021/jp048971e

Protolytic Photodissociation and Proton-Induced Quenching of 1-Naphthol and 2-Octadecyl-1-Naphthol in Micelles Kyril M. Solntsev, Sami Abou Al-Ainain, Yuri V. Il'ichev, and Michael G. Kuzmin pp 8212–8222 DOI: 10.1021/jp040201f

Study of Charge Transfer Interactions of a Resorcin[4]arene with [60]- and [70]Fullerenes by the Absorption Spectrometric Method Avijit Saha, Sandip K. Nayak, Subrata Chattopadhyay, and Asok K. Mukherjee pp 8223–8228 DOI: 10.1021/jp048573b

Optical Spectroscopy of Long Polyenes Ronald L. Christensen, Arij Faksh, and John A. MeyersIfor D. W. Samuel and Phillip WoodRichard R. Schrock and Kai C. Hultzsch pp 8229–8236 DOI: 10.1021/jp048421g

Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate:  Optical Spectroscopy and Quantum Mechanical Calculations Wutharath Chin, Michel Mons, François Piuzzi, Benjamin Tardivel, Iliana Dimicoli, Leonid Gorb, and Jerzy Leszczynski pp 8237–8243 DOI: 10.1021/jp048492f

Synthesis, Optical Absorption, and Site-Selective Excitation of the 3P0 Levels in Y4Al2O9:Pr3+ Y. Rabinovitch, O. K. Moune, D. Tétard, and M. D. Faucher pp 8244–8255 DOI: 10.1021/jp048123j

Matrix-Isolation FTIR Spectroscopy of Benzil:  Probing the Flexibility of the C−C Torsional Coordinate S. Lopes, A. Gómez-Zavaglia, L. Lapinski, N. Chattopadhyay, and R. Fausto pp 8256–8263 DOI: 10.1021/jp047116s Supporting Info

Infrared Spectra of (CS2)2- Anion in Solid Neon and Argon Liang Yu, Aihua Zeng, Qiang Xu, and Mingfei Zhou pp 8264–8268 DOI: 10.1021/jp047630y

Binding Energy of the Benzene−Water Cluster Cation:  An Ar-Mediated IR Photodissociation Study Mitsuhiko Miyazaki, Asuka Fujii, and Naohiko Mikami pp 8269–8272 DOI: 10.1021/jp047723f

Infrared Photodissociation Spectroscopy of the Benzoic Acid Radical Cation in a Quadrupole Trap Jos Oomens, Gert von Helden, and Gerard Meijer pp 8273–8278 DOI: 10.1021/jp047532c

Excited States of Bridged [14]Annulenes Laura Moroni, Cristina Gellini, and Pier Remigio SalviEmanuel Vogel pp 8279–8286 DOI: 10.1021/jp0474780

Pulse Radiolysis Study on the Estimation of Radiolytic Yields of Water Decomposition Products in High-Temperature and Supercritical Water:  Use of Methyl Viologen as a Scavenger Mingzhang Lin, Yosuke Katsumura, Yusa Muroya, Hui He, Guozhong Wu, Zhenhui Han, Toyoaki Miyazaki, and Hisaaki Kudo pp 8287–8295 DOI: 10.1021/jp048854j

Some Observations Concerning Detailed Balance in Association/Dissociation Reactions James A. Miller and Stephen J. Klippenstein pp 8296–8306 DOI: 10.1021/jp040287c

Wavelength-Dependent Photolysis of n-Hexanal and n-Heptanal in the 280−330-nm Region Yongxin Tang and Lei Zhu pp 8307–8316 DOI: 10.1021/jp0403442

High-Temperature Shock Tube Studies Using Multipass Absorption:  Rate Constant Results for OH + CH3, OH + CH2, and the Dissociation of CH3OH L. N. Krasnoperov and J. V. Michael pp 8317–8323 DOI: 10.1021/jp040343+ Supporting Info

Thermodynamic Properties of Polychlorinated Biphenyls in the Gas Phase Olga V. Dorofeeva, Natalia F. Moiseeva, and Vladimir S. Yungman pp 8324–8332 DOI: 10.1021/jp0477710 Supporting Info

Drastic Changes in the Lifetime and Electron Transfer and Energy Transfer Reactivity of the Triplet Excited State of p-Benzoquinone by Complex Formation with Scandium Ion Salts Junpei Yuasa, Kei Ohkubo, Dirk M. Guldi, and Shunichi Fukuzumi pp 8333–8340 DOI: 10.1021/jp047748e Supporting Info

A Mechanism for the Destruction of CFC-12 in a Nonthermal, Atmospheric Pressure Plasma Claire L. Ricketts, Anna E. Wallis, J. Christopher Whitehead, and Kui Zhang pp 8341–8345 DOI: 10.1021/jp047546i

Competitive Threshold Collision-Induced Dissociation:  Gas-Phase Acidity and O−H Bond Dissociation Enthalpy of Phenol Laurence A. Angel and Kent M. Ervin pp 8346–8352 DOI: 10.1021/jp0474529

Thermochemical Properties, Rotation Barriers, Bond Energies, and Group Additivity for Vinyl, Phenyl, Ethynyl, and Allyl Peroxides Nadia Sebbar, Joseph W. Bozzelli, and Henning Bockhorn pp 8353–8366 DOI: 10.1021/jp031067m Supporting Info

Theoretical Survey of the Potential Energy Surface of Ethylenediamine + Cu+ Reactions Manuel Alcamí, Alberto Luna, Otilia Mó, and Manuel YáñezJeanine Tortajada pp 8367–8372 DOI: 10.1021/jp048915d Supporting Info

Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide M. Merced Montero-Campillo, Jesús Rodríguez-Otero, and Enrique M. Cabaleiro-Lago pp 8373–8377 DOI: 10.1021/jp048672p Supporting Info

Crystalline Effects on the Properties of the Dative Bond:  A Computational Study of HCN−BF3 Gerhard Venter and Jan Dillen pp 8378–8384 DOI: 10.1021/jp048319j Supporting Info

Atomic Charges Are Measurable Quantum Expectation Values:  A Rebuttal of Criticisms of QTAIM Charges Richard F. W. Bader and Chérif F. Matta pp 8385–8394 DOI: 10.1021/jp0482666

Potential Energy Surfaces for the Reactions Si + O2 Ivana Adamovic and Mark S. Gordon pp 8395–8399 DOI: 10.1021/jp040360z

NaSCN:  Striking Differences between Its Gas-Phase and Crystal-Phase Structure: A Theoretical Study Julianna Oláh, Christian Van Alsenoy, and Tamás Veszprémi pp 8400–8406 DOI: 10.1021/jp0478662

Structure and Coordination Modes in the Interaction between Cd2+ and 3-Mercaptopropionic Acid Marcella Belcastro, Tiziana Marino, Nino Russo, and Emilia Sicilia pp 8407–8410 DOI: 10.1021/jp047867u

The 5-Dehydro-m-xylylene Triradical and Its Nitrogen and Phosphorus Derivatives:  Open-Shell Doublet versus Quartet Ground State Hue Minh Thi Nguyen, G. Gopakumar, Jozef Peeters, and Minh Tho Nguyen pp 8411–8418 DOI: 10.1021/jp047768g Supporting Info

Computational Study of the Oxygen Initiated Decomposition of 2-Oxepinoxy Radical:  A Key Intermediate in the Oxidation of Benzene John K. Merle and Christopher M. Hadad pp 8419–8433 DOI: 10.1021/jp047317w Supporting Info

Explanation of the Anomalous Complexation of Silver(I) with Ammonia in Terms of the Poor Affinity of the Ion for Water Michael Antolovich, Leonard F. Lindoy, and Jeffrey R. Reimers pp 8434–8438 DOI: 10.1021/jp0495545

Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization Sergio Madurga and Eudald Vilaseca pp 8439–8447 DOI: 10.1021/jp0491358

Hydrogen Shift Isomerization Study of Doubly Bonded Compounds between Heavy Group 15 Elements HXYH (X,Y = As, Sb, and Bi) Ming-Der Su, Chin-Hung Lai, Mu-Jeng Cheng, and San-Yan Chu pp 8448–8455 DOI: 10.1021/jp0402636

GIAO-MP2/SCF/DFT Calculated NMR Chemical Shift Relationships in Isostructural Onium Ions Containing Hypercoordinate Boron, Carbon, Aluminum, and Silicon Atoms Golam Rasul, G. K. Surya Prakash, and George A. Olah pp 8456–8459 DOI: 10.1021/jp040322f

Activation of H−H, C−H, C−C, and C−Cl Bonds by Pd(0). Insight from the Activation Strain Model Axel Diefenbach and F. Matthias Bickelhaupt pp 8460–8466 DOI: 10.1021/jp047986+

Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes G. Fronzoni, M. Stener, A. Reduce, and P. Decleva pp 8467–8477 DOI: 10.1021/jp047953u

Calculation of Static (Hyper)polarizabilities for π-Conjugated Donor/Acceptor Molecules and Block Copolymers by the Elongation Finite-Field Method S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki pp 8478–8484 DOI: 10.1021/jp047935c

Theoretical Investigation of Gas-Phase Thermal Reactions between Carbon Monoxide and Water Shao-Wen Hu, Shan-Mou Lü, and Xiang-Yun Wang pp 8485–8494 DOI: 10.1021/jp047486g Supporting Info

Assessment of Handy−Cohen Optimized Exchange Density Functional (OPTX) Xin Xu and William A. Goddard III pp 8495–8504 DOI: 10.1021/jp047428v Supporting Info

13C NMR Study of the Self-Association of Chloroquine, Amodiaquine, and Quinine Leah B. Casabianca and Angel C. de Dios pp 8505–8513 DOI: 10.1021/jp047361b

Improving the Accuracy of Density-Functional Theory Calculation:  The Statistical Correction Approach XiuJung Wang, LaiHo Wong, LiHong Hu, ChakYu Chan, Zhongmin Su, and GuanHua Chen pp 8514–8525 DOI: 10.1021/jp047263q Supporting Info

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution−Electron Transfer Branching Ratio in CH2O•- + CH3Cl Jie Li, Xiaosong Li, Sason Shaik, and H. Bernhard Schlegel pp 8526–8532 DOI: 10.1021/jp046827n

Toward Understanding the Hofmeister Series. 1. Effects of Sodium Salts of Some Anions on the Molecular Organization of H2O Yoshikata Koga, Peter Westh, James V. Davies, Kumiko Miki, Keiko Nishikawa, and Hideki Katayanagi pp 8533–8541 DOI: 10.1021/jp040295t Supporting Info

Comment on “Gas-Phase Flow and Diffusion Analysis of the Droplet-Train/Flow-Reactor Technique for the Mass Accommodation Process” D. R. Worsnop, L. R. Williams, and C. E. KolbM. MozurkewichM. Gershenzon and P. Davidovits pp 8542–8543 DOI: 10.1021/jp036517p Supporting Info

Reply to “Comment on ‘Gas-Phase Flow and Diffusion Analysis of the Droplet-Train/Flow-Reactor Technique for the Mass Accommodation Processes'” Akihiro MoritaMasakazu SugiyamaSeiichiro Koda pp 8544–8545 DOI: 10.1021/jp0311759

Comment on “The NH3 Mass Accommodation Coefficient for Uptake onto Sulfuric Acid Solution” D. R. Worsnop, L. R. Williams, and C. E. KolbM. MozurkewichM. Gershenzon and P. Davidovits pp 8546–8548 DOI: 10.1021/jp036519+ Supporting Info

Reply to “Comment on ‘The NH3 Mass Accommodation Coefficient for Uptake onto Sulfuric Acid Solutions'” D. R. Hanson and E. Kosciuch pp 8549–8551 DOI: 10.1021/jp0311761

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 p 8552 DOI: 10.1021/jp040476v

Issue 41

Biography of Gert D. Billing p 8553 DOI: 10.1021/jp0404798

Scientific Contributions of Gert Due Billing Michael Baer, Cecilia Coletti, George C. Schatz, Sren Toxvaerd, Lichang Wang pp 8554–8558 DOI: 10.1021/jp040488g

Awards, Honors, and Activities of Gert D. Billing p 8559 DOI: 10.1021/jp0404549

Students and Colleagues of Gert D. Billing p 8560 DOI: 10.1021/jp040453g

Publications of Gert D. Billing pp 8561–8570 DOI: 10.1021/jp040452o

Role of Surface Relaxation in the Eley−Rideal Formation of H2 on a Graphite Surface S. Morisset, F. Aguillon, M. Sizun, and V. Sidis pp 8571–8579 DOI: 10.1021/jp049969q

Constrained Adiabatic Trajectory Method Georges Jolicard, David Viennot, and John P. Killingbeck pp 8580–8589 DOI: 10.1021/jp0499373

Vector−Algebra Approach To Obtain Molecular Fields from Conical Intersections:  Numerical Applications to H + H2 and Na + H2 Á. Vibók, T. Vértesi, E. Bene, G. J. Halász, and M. Baer pp 8590–8598 DOI: 10.1021/jp049706w

Resonance Features in the Isotopic Branching Ratios for the F + HD Reaction Haya Kornweitz and Avigdor Persky pp 8599–8604 DOI: 10.1021/jp040144q

Structures of Platinum Clusters:  Planar or Spherical? Li Xiao and Lichang Wang pp 8605–8614 DOI: 10.1021/jp0485035 Supporting Info

MRCI Calculations of the Lowest Potential Energy Surface for CH3OH and Direct ab Initio Dynamics Simulations of the O(1D) + CH4 Reaction Hua-Gen Yu and James T. Muckerman pp 8615–8623 DOI: 10.1021/jp049642p

The n → π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study Jacob Kongsted, Anders Osted, Thomas Bondo Pedersen, and Kurt V. MikkelsenOve Christiansen pp 8624–8632 DOI: 10.1021/jp049540z

Attachment and Solvation of the H- Dopant:  Structures of NenH- and ArnH- Clusters from Energy-Optimizing Calculations F. Sebastianelli and F. A. Gianturco pp 8633–8640 DOI: 10.1021/jp0492164

Droplet Formation in a Ternary-Fluid Mixture:  Spontaneous Emulsion and Micelle Formation S. Toxvaerd pp 8641–8645 DOI: 10.1021/jp049112t

Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods Anders Osted, Jacob Kongsted, Kurt V. Mikkelsen, and Ove Christiansen pp 8646–8658 DOI: 10.1021/jp048910g

A Theoretical Study of the Reaction between CH3S(OH)CH3 and O2 A. Gross, I. Barnes, R. M. Sørensen, J. Kongsted, and K. V. Mikkelsen pp 8659–8671 DOI: 10.1021/jp048852z

Theoretical Reaction Dynamics Study of the Effect of Vibrational Excitation of CO on the OH + CO → H + CO2 Reaction Rosendo Valero and Geert-Jan Kroes pp 8672–8681 DOI: 10.1021/jp048855b

Structure and Energetics of LiBH4 and Its Surfaces:  A First-Principles Study Qingfeng Ge pp 8682–8690 DOI: 10.1021/jp048829d

Correlation Function Quantum Monte Carlo Study of the Excited Vibrational States of H5O2+  Hyung Min Cho and Sherwin J. Singer pp 8691–8702 DOI: 10.1021/jp0484175

Axially Nonadiabatic Channel Treatment of Low-Energy Capture in Ion-Rotating Diatom Collisions E. I. Dashevskaya, I. Litvin, E. E. Nikitin, I. Oref, and J. Troe pp 8703–8712 DOI: 10.1021/jp040084o

The JWKB Method in Central-Field Problems. Planar Radial Wave Equation and Resolution of Kramers' Dilemma Jens P. Dahl and Wolfgang P. Schleich pp 8713–8720 DOI: 10.1021/jp049616r

Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces:  The Role of Vibrational Excitation Dora M. Silveira, Pedro J. S. B. Caridade, and António J. C. Varandas pp 8721–8730 DOI: 10.1021/jp049575z

Long-Range Interaction in Some Simple Open-Shell Systems, Including Rare-Gas Sulfides:  Features of Post-Adiabatic Potentials and Couplings Mikhail B. Sevryuk and Lev Yu. RusinSimonetta Cavalli and Vincenzo Aquilanti pp 8731–8742 DOI: 10.1021/jp040099m

Determination of the Van Hove Spectrum of Liquid He(4):  An Application of the Feynman−Kleinert Linearized Path Integral Methodology Jens Aage Poulsen and Gunnar NymanPeter J. Rossky pp 8743–8751 DOI: 10.1021/jp049281d

A Full Dimensional Quasiclassical Trajectory Study of Cl + CH4 Rate Coefficients Ernesto Garcia, Carlos Sánchez, Amaia Saracibar, and Antonio Laganà pp 8752–8758 DOI: 10.1021/jp049154h

Quantum Scattering Calculations of the H + O2 → O + OH Reaction Renat A. Sultanov and N. Balakrishnan pp 8759–8764 DOI: 10.1021/jp049144g

Mixed Quantum−Classical Scattering Dynamics of CF3Br Nikola Marković and Andreas Bäck pp 8765–8771 DOI: 10.1021/jp049138k

Importance of Intersystem Crossing in the S(3P, 1D) + H2 → SH + H Reaction Biswajit Maiti and George C. SchatzGyörgy Lendvay pp 8772–8781 DOI: 10.1021/jp049143o

Investigation of Ergodic Character of Quantized Vibrational Motion Andreas Bäck, Sture Nordholm, and Gunnar Nyman pp 8782–8794 DOI: 10.1021/jp049113l

The Static Polarizability and Second Hyperpolarizability of Fullerenes and Carbon Nanotubes Lasse JensenPer-Olof ÅstrandKurt V. Mikkelsen pp 8795–8800 DOI: 10.1021/jp049109+

Effects of Alkyl-Group Substitution on the Proton-Transfer Barriers in Ammonium and Hydroxylammonium Nitrate Salts Saman Alavi and Donald L. Thompson pp 8801–8809 DOI: 10.1021/jp040189r

Adsorption Site and Surface Temperature Effects in CO Formation on Pt(111):  A New Semiclassical Study M. Cacciatore, E. Christoffersen, and M. Rutigliano pp 8810–8818 DOI: 10.1021/jp040188z

Multiple Configuration Quantum/Classical Studies of the Photodissociation Dynamics of Ar−H2O Feng Chen and Anne B. McCoy pp 8819–8826 DOI: 10.1021/jp0490958

Full Quantum Dynamics of Atom−Diatom Chemical Reactions in Hyperspherical Elliptic Coordinates Hideyuki Kamisaka, Oleg I. Tolstikhin, and Hiroki Nakamura pp 8827–8839 DOI: 10.1021/jp049102s

Suppressing the Spreading of Continuum Wave Packets via Chirped Laser Pulses Corneliu Manescu, Jeffrey L. Krause, Klaus B. Møller, and Niels E. Henriksen pp 8840–8847 DOI: 10.1021/jp049077q

Generalized Sturmian Solutions for Many-Particle Schrödinger Equations John Avery and James Avery pp 8848–8851 DOI: 10.1021/jp040225m

Control of Bond Excitation and Dissociation in HCN Using Laser Pulses Richard Brezina and Wing-Ki Liu pp 8852–8859 DOI: 10.1021/jp0489370 Supporting Info

Properties of the Baranger Thawed Gaussian Propagator M. S. Child, P. Sherratt, and Y. K. Sturdy pp 8860–8865 DOI: 10.1021/jp040208x

Statistical Mechanics of Mean Field Ehrenfest Quantum/Classical Molecular Dynamics:  The Damped Harmonic Oscillator Günter Käb pp 8866–8877 DOI: 10.1021/jp048891a

Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces:  The BeFH System Michael J. McGuire, Piotr Piecuch, Karol Kowalski, Stanisław A. Kucharski, and Monika Musiał pp 8878–8893 DOI: 10.1021/jp048880h Supporting Info

Hyperspherical Harmonics for Tetraatomic Systems. 2. The Weak Interaction Region Aron Kuppermann pp 8894–8904 DOI: 10.1021/jp048874l

Analysis of the Ultraviolet Absorption Cross Sections of Six Isotopically Substituted Nitrous Oxide Species Using 3D Wave Packet Propagation Shinkoh Nanbu and Matthew S. Johnson pp 8905–8913 DOI: 10.1021/jp048853r

Sulfuric Acid and Sulfuric Acid Hydrates in the Gas Phase:  A DFT Investigation Anas Al Natsheh, Alexey B. Nadykto, Kurt V. Mikkelsen, Fangqun Yu, and Juhani Ruuskanen pp 8914–8929 DOI: 10.1021/jp048858o

On the Coupling of Vibrational Relaxation with the Dissociation−Recombination Kinetics:  From Dynamics to Aerospace Applications M. Capitelli, G. Colonna, and F. Esposito pp 8930–8934 DOI: 10.1021/jp048847v

Application of the END Theory to the H + D2 → HD + D Reaction R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin pp 8935–8940 DOI: 10.1021/jp0488517

Electronic Interaction Anisotropy between Atoms in Arbitrary Angular Momentum States R. V. KremsG. C. GroenenboomA. Dalgarno pp 8941–8948 DOI: 10.1021/jp0488416

Systematics of Collision-Induced Light Emission from Hot Matter A. Gross, Mikael Kjellberg, and R. D. Levine pp 8949–8953 DOI: 10.1021/jp0487915

Approaches to Wave Packet Imaging Using Femtosecond Ionization Spectroscopy S. Gräfe, D. Scheidel, and V. EngelN. E. Henriksen and K. B. Møller pp 8954–8960 DOI: 10.1021/jp040230q

Sign Change of Hyperpolarizabilities of Solvated Water, Revised:  Effects of Equilibrium and Nonequilibrium Solvation Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, Patrick Norman, Dan Jonsson, and Hans Ågren pp 8961–8965 DOI: 10.1021/jp048697o

Kinetic Isotope Effects in the Reactions of D Atoms with CH4, C2H6, and CH3OH: Quantum Dynamics Calculations Boutheïna Kerkeni and David C. Clary pp 8966–8972 DOI: 10.1021/jp048440q

The Effect of the Atomic Dynamics in a Crystalline Catalyst on the Rate Constant for a Catalyzed Chemical Reaction F. Y. Hansen pp 8973–8979 DOI: 10.1021/jp040290w

A Global ab Initio Potential Energy Surface for Formaldehyde Xiubin Zhang, Shengli Zou, Lawrence B. Harding, and Joel M. Bowman pp 8980–8986 DOI: 10.1021/jp048339l

Scattering and Bound States:  A Lorentzian Function-Based Spectral Filter Approach Amrendra VijayDonald J. KouriDavid K. Hoffman pp 8987–9003 DOI: 10.1021/jp040356n

Issue 42

Reorganization Energies of the Individual Copper Centers in Dissimilatory Nitrite Reductases:  Modulation and Control of Internal Electron Transfer Ole Farver, Robert R. Eady, and Israel Pecht pp 9005–9007 DOI: 10.1021/jp046206u

Infrared Spectrum of the Protonated Water Dimer in the Gas Phase Travis D. FridgenTerry B. McMahonLuke MacAleese, Joel Lemaire, and Philippe Maitre pp 9008–9010 DOI: 10.1021/jp040486w

Laser-Light Scattering from a Multibubble System for Sonochemistry Toru Tuziuti, Kyuichi Yasui, Yasuo Iida, and Manickam SivakumarShinobu Koda pp 9011–9013 DOI: 10.1021/jp046758c

Ions at the Liquid/Vapor Interface of Methanol Liem X. Dang pp 9014–9017 DOI: 10.1021/jp0405052

13C NMR Line Shapes in the Study of Dynamics of Perdeuterated Methyl Groups Piotr Bernatowicz, Jozef Kowalewski, Danuta Kruk, and Lawrence G. Werbelow pp 9018–9025 DOI: 10.1021/jp049854m

Intramolecular Energy Transfer in Molecular Dyads Comprising Free-base Porphyrin and Ruthenium(II) Bis(2,2‘:6‘,2‘ ‘-terpyridine) Termini Andrew C. Benniston, Glen M. Chapman, Anthony Harriman, and Maryam Mehrabi pp 9026–9036 DOI: 10.1021/jp047400j Supporting Info

Light-Controlled Ion Switching:  Direct Observation of the Complete Nanosecond Release and Microsecond Recapture Cycle of an Azacrown-Substituted [(bpy)Re(CO)3L]+ Complex Jared D. Lewis, Robin N. Perutz, and John N. Moore pp 9037–9047 DOI: 10.1021/jp0469214 Supporting Info

Excitation-Wavelength-Dependent Fluorescence Behavior of Some Dipolar Molecules in Room-Temperature Ionic Liquids Prasun K. Mandal, Moloy Sarkar, and Anunay Samanta pp 9048–9053 DOI: 10.1021/jp047250c

Vibrational Substructure in the OH Stretching Transition of Water and HOD Zhaohui Wang, Andrei Pakoulev, Yoonsoo Pang, and Dana D. Dlott pp 9054–9063 DOI: 10.1021/jp048545t

Study of Host−Guest Interaction of [70]Fullerene with Substituted Calix[6]arenes by Absorption Spectrometric Method Sumanta Bhattacharya, Sandip K. Nayak, Abha Semwal, Subrata Chattopadhyay, and Manas Banerjee pp 9064–9068 DOI: 10.1021/jp0481106

Vapor-Phase Vibrational Spectrum of Glycolic Acid, CH2OHCOOH, in the Region 2000−8500 cm-1 Daniel K. Havey, Karl J. Feierabend, and Veronica Vaida pp 9069–9073 DOI: 10.1021/jp0474881

Gas Phase Spectroscopic Studies of Hydroquinone Dimer N. Biswas, S. Chakraborty, and S. Wategaonkar pp 9074–9081 DOI: 10.1021/jp0470501 Supporting Info

On the Mechanism for Nitrate Formation via the Peroxy Radical + NO Reaction Jieyuan Zhang, Tim Dransfield, and Neil M. Donahue pp 9082–9095 DOI: 10.1021/jp048096x Supporting Info

Ozonolysis Fragment Quenching by Nitrate Formation:  The Pressure Dependence of Prompt OH Radical Formation Albert A. Presto and Neil M. Donahue pp 9096–9104 DOI: 10.1021/jp047162s

Light-Induced Temperature Jump Causes Power-Dependent Ultrafast Kinetics of Electrons Generated in Multiphoton Ionization of Liquid Water Robert A. Crowell, Rui Lian, Ilya A. Shkrob, Jun Qian, Dmitri A. Oulianov, and Stanislas Pommeret pp 9105–9114 DOI: 10.1021/jp048074a Supporting Info

Kinetics of Electron Transfer and Oxygen Evolution in the Reaction of [Ru(bpy)3]3+ with Colloidal Iridium Oxide Natalie D. Morris, Masahiro Suzuki, and Thomas E. Mallouk pp 9115–9119 DOI: 10.1021/jp0480145

Reaction Kinetics of PO2Cl-, PO2Cl2-, POCl2-, and POCl3- with O2 and O3 from 163 to 400 K Abel I. Fernandez, Anthony J. Midey, Thomas M. Miller, and A. A. Viggiano pp 9120–9125 DOI: 10.1021/jp047545q

Dominant Role of the π Framework in Cyclobutadiene Borislav Kovaević, Danijela Barić, Zvonimir B. Maksić, and Thomas Müller pp 9126–9133 DOI: 10.1021/jp0489626

Electronic Diabatic Framework:  Restrictions Due to Quantization of the Nonadiabatic Coupling Matrix M. Baer, T. Vértesi, G. J. Halász, and Á. Vibók pp 9134–9142 DOI: 10.1021/jp0487051

Wire-Length Dependence of the Conductance of Oligo(p-phenylene) Dithiolate Wires:  A Consideration from Molecular Orbitals Masakazu Kondo, Tomofumi Tada, and Kazunari Yoshizawa pp 9143–9149 DOI: 10.1021/jp038018u

Intramolecular Electron Transfer from Dipole-Bound to Valence Orbitals:  Uracil and 5-Chlorouracil Thomas Sommerfeld pp 9150–9154 DOI: 10.1021/jp049082u

π-Stacking Behavior of Selected Nitrogen-Containing PAHs Fabien Tran, Bassam Alameddine, Titus A. Jenny, and Tomasz A. Wesolowski pp 9155–9160 DOI: 10.1021/jp048713h

Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds Tapas Kar and Steve Scheiner pp 9161–9168 DOI: 10.1021/jp048546l

Theoretical Determination of the Electronic Mechanisms of 1,3-Dipolar Cycloaddition Reactions of Fulminic Acid and Diazomethane Shogo Sakai and Minh Tho Nguyen pp 9169–9179 DOI: 10.1021/jp048275e Supporting Info

Ab Initio Molecular Orbital Study on the Electronic Structures and Reactivity of Boron-Substituted Carbon Xianxian Wu and Ljubisa R. Radovic pp 9180–9187 DOI: 10.1021/jp048212w

Chemical Bonding to N, P, and As in Ylides and Their Boron Analogues Angel Sánchez-González, Henar Martínez-García, Santiago Melchor, and Jose A. Dobado pp 9188–9195 DOI: 10.1021/jp047555r Supporting Info

Origin of Conformational Restriction in Complexes of Formyl Compounds with Boron Lewis Acids and Their Related Systems Yong Feng, Lei Liu, Su-Wen Zhao, Jin-Ti Wang, and Qing-Xiang Guo pp 9196–9204 DOI: 10.1021/jp047390m Supporting Info

Cooperative Hydrogen-Bonding in Models of Antiparallel β-Sheets Raji Viswanathan, Amparo Asensio, and J. J. Dannenberg pp 9205–9212 DOI: 10.1021/jp047404o Supporting Info

Harmonic Vibrational Frequencies:  Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets Pankaj SinhaScott E. Boesch, Changming Gu, and Ralph A. WheelerAngela K. Wilson pp 9213–9217 DOI: 10.1021/jp048233q Supporting Info

Formation of Silicon Analogues of Thio-isocyanic Acid, HNSiS, and Its Isomers by Neutral−Neutral Reactions of the Fragments:  A Computational Study P. Raghunath, K. Bhanuprakash, and R. Srinivas pp 9218–9225 DOI: 10.1021/jp0478211 Supporting Info

Time-Dependent Wave Packet Split Operator Calculations on a Three-Dimensional Fourier Grid in Radau Coordinates Applied to the OClO Photoelectron Spectrum Zhigang Sun and Nanquan LouGunnar Nyman pp 9226–9232 DOI: 10.1021/jp0477203

Theoretical Interpretation of the Fragments Generated from a Glycine Radical Cation Hsiu-Feng Lu, Feng-Yin Li, and S. H. Lin pp 9233–9243 DOI: 10.1021/jp047687k

Valence One-Electron and Shake-Up Ionization Bands of Polycyclic Aromatic Hydrocarbons. III. Coronene, 1.2,6.7-Dibenzopyrene, 1.12-Benzoperylene, Anthanthrene Michael S. Deleuze pp 9244–9259 DOI: 10.1021/jp047224e

First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers Denis Jacquemin pp 9260–9266 DOI: 10.1021/jp0471195

CaF2 As a Quasilinear Molecule:  the Vibrational−Rotational Energy Levels Predicted by Ab Initio Quantum Chemistry Approach Jacek Koput and Agnieszka Roszczak pp 9267–9273 DOI: 10.1021/jp046682k

Photoinduced Electron Transfer in Ruthenium Bipyridyl Complexes:  Evidence for the Existence of a Cage with Molecular Oxygen Eylon Yavin, Lev Weiner, Rina Arad-Yellin, and Abraham Shanzer pp 9274–9282 DOI: 10.1021/jp048235a Supporting Info

Distonic Isomers and Tautomers of the Adenine Cation Radical in the Gas Phase and Aqueous Solution Xiaohong Chen, Erik A. Syrstad, Minh Tho Nguyen, Pascal Gerbaux, and František Tureek pp 9283–9293 DOI: 10.1021/jp046575q Supporting Info

Solvent Effects on Electronic Transitions of Highly Dipolar Dyes:  A Comparison of Three Approaches Richard S. Moog, Daniel D. Kim, Jessica J. Oberle, and Sara G. Ostrowski pp 9294–9301 DOI: 10.1021/jp0486088

Avoided Level Crossing Muon Spectroscopy of Free Radicals Formed by Muonium Addition to the Constituents of DNA Penny L. Hubbard, Vasily S. Oganesyan, Nail Sulaimanov, Julea N. Butt, and Upali A. Jayasooriya pp 9302–9309 DOI: 10.1021/jp0475335

A Strong Acid that Does Not Protonate Water Evgenii S. Stoyanov, Kee-Chan Kim, and Christopher A. Reed pp 9310–9315 DOI: 10.1021/jp047409l

Comment on “Time-Dependent Density Functional Study of Electroluminescent Polymers” Young-Kyu Han pp 9316–9317 DOI: 10.1021/jp037746e

Reply to “Comment on ‘Time-Dependent Density Functional Study of Electroluminescent Polymers'” Jen-Shiang K. YuChin-Hui Yu p 9318 DOI: 10.1021/jp040319w

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 9319–9322 DOI: 10.1021/jp046260a

Issue 43

Surface Generalized Born Method:  A Simple, Fast, and Precise Implicit Solvent Model beyond the Coulomb Approximation Alexey N. Romanov, Sergey N. Jabin, Yaroslav B. Martynov, Alexey V. Sulimov, Fedor V. Grigoriev, and Vladimir B. Sulimov pp 9323–9327 DOI: 10.1021/jp046721s

Re-examination of the Solvolysis of Acyl Chlorides. Rethinking the Role of Both Carbonyl and Chloride Mark A. Zottola and Roger A. Klein pp 9328–9330 DOI: 10.1021/jp046370h

Ground and Excited State Hydrogen Atom Transfer Reactions and Cyclization of 2-Acetylbenzoic Acid L. Santos, A. Vargas, M. Moreno, B. R. Manzano, J. M. Lluch, and A. Douhal pp 9331–9341 DOI: 10.1021/jp048330j

Shock Induced Reaction Observed via Ultrafast Infrared Absorption in Poly(vinyl nitrate) Films S. D. McGrane, D. S. Moore, and D. J. Funk pp 9342–9347 DOI: 10.1021/jp048464x

Comparative OHD-RIKES and THz-TDS Probes of Ultrafast Structural Dynamics in Molecular Liquids Matthew C. Beard, William T. Lotshaw, Timothy M. Korter, and Edwin J. HeilweilDale McMorrow pp 9348–9360 DOI: 10.1021/jp047547a

Transient Phenomena of Polyphenyls in the Higher Triplet Excited State Xichen Cai, Masanori Sakamoto, Michihiro Hara, Sachiko Tojo, Kiyohiko Kawai, Masayuki Endo, Mamoru Fujitsuka, and Tetsuro Majima pp 9361–9364 DOI: 10.1021/jp047184e

Molecular Origins of Selectivity in the Reduction of NOx by NH3 Donghai Sun, William F. Schneider, James B. Adams, and Debasis Sengupta pp 9365–9374 DOI: 10.1021/jp049079a

Crystals Formed at 293 K by Aqueous Sulfate−Nitrate−Ammonium−Proton Aerosol Particles Julie C. Schlenker, Adam Malinowski, Scot T. Martin, Hui-Ming Hung, and Yinon Rudich pp 9375–9383 DOI: 10.1021/jp047836z

Aggregation of a Benzoporphyrin Derivative in Water/Organic Solvent Mixtures:  A Mechanistic Proposition Fernanda Ibanez Simplicio, Rafael Ribeiro da Silva Soares, Florângela Maionchi, Ourides Santin Filho, and Noboru Hioka pp 9384–9389 DOI: 10.1021/jp048542g

B3LYP Investigation of HPO2, trans-HOPO, cis-HOPO, and Their Radical Anions Nicole R. Brinkmann and Ian Carmichael pp 9390–9399 DOI: 10.1021/jp0402176

Additivity of Cation−π Interactions:  An ab Initio Computational Study on π−Cation−π Sandwich Complexes Tong Liu, Weiliang Zhu, Jiandu Gu, Jianhua Shen, Xiaomin Luo, Gang Chen, Chum Mok Puah, Israel Silman, Kaixian Chen, Joel L. Sussman, and Hualiang Jiang pp 9400–9405 DOI: 10.1021/jp0476850 Supporting Info

Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate:  Synthon-Assisted Short Oacid−H···Owater Hydrogen Bonds in a Multicenter Array Peddy Vishweshwar, N. Jagadeesh Babu, Ashwini Nangia, Sax A. Mason, Horst Puschmann, Raju Mondal, and Judith A. K. Howard pp 9406–9416 DOI: 10.1021/jp0476848 Supporting Info

Electronically Excited States of Methylenecycloalkanes Kenneth B. Wiberg and Yi-gui Wang pp 9417–9422 DOI: 10.1021/jp0404450 Supporting Info

Cation−π versus Anion−π Interactions:  Energetic, Charge Transfer, and Aromatic Aspects Carolina Garau, Antonio Frontera, David Quiñonero, Pablo Ballester, Antoni Costa, and Pere M. Deyà pp 9423–9427 DOI: 10.1021/jp047534x

Do Linear-Chain Perfluoroalkanes Bind an Electron? Ankan Paul, Chaitanya S. Wannere, and Henry F. Schaefer III pp 9428–9434 DOI: 10.1021/jp0312417

Time-Dependent Density Functional Calculations on the Electronic Absorption Spectra of an Asymmetric Meso-Substituted Porphyrin and Its Zinc Complex Oana Cramariuc, Terttu I. Hukka, and Tapio T. Rantala pp 9435–9441 DOI: 10.1021/jp048291b

On the Accuracy of Theoretically and Experimentally Determined Electron Densities of Polar Bonds Julian Henn, Dagmar Ilge, Dirk Leusser, Dietmar Stalke, and Bernd Engels pp 9442–9452 DOI: 10.1021/jp047840a

Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene Jian Wan, Yanliang Ren, Jianming Wu, and Xin Xu pp 9453–9460 DOI: 10.1021/jp047219a

Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3:  A Constraint Ab Initio Molecular Dynamics Study Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov, and Tom Ziegler pp 9461–9468 DOI: 10.1021/jp046954j

Ab Initio MRD-CI Study of the Electronic Spectrum of BrNO2 and Photofragmentation Antonija Lesar, Saša Kovai, Milan Hodošek, Max Mühlhäuser, and Sigrid D. Peyerimhoff pp 9469–9474 DOI: 10.1021/jp046599x

Issue 44

Homogeneous Chiral Autocatalysis:  A Simple, Purely Stochastic Kinetic Model Gábor Lente pp 9475–9478 DOI: 10.1021/jp046413u Supporting Info

Rotational Dynamics of Coumarin 153 in Supercritical Fluoroform Noritsugu Kometani, Yuji Hoshihara, and Yoshiro YonezawaOkitsugu KajimotoKimihiko HaraNaoki Ito pp 9479–9483 DOI: 10.1021/jp047854g

Vibrational Population Relaxation of the −N=C=N− Antisymmetric Stretching Mode of Carbodiimide Studied by the Infrared Transient Grating Method Hiroaki Maekawa, Kaoru Ohta, and Keisuke Tominaga pp 9484–9491 DOI: 10.1021/jp047870d

O−H Stretch Overtone Excitation in Methyl and Ethyl Hydroperoxides Sarah C. Homitsky, Sonia M. Dragulin, Laura M. Haynes, and Shizuka Hsieh pp 9492–9499 DOI: 10.1021/jp047455l

Thermal and Photolytic Reactions of Group 12 Metal Atoms in HCl-Doped Argon Matrixes:  Formation and Characterization of the Hydride Species HMCl (M = Zn, Cd, or Hg) Victoria A. Macrae, Jennifer C. Green, Tim M. Greene, and Antony J. Downs pp 9500–9509 DOI: 10.1021/jp040010c

Persistent Spectral Hole Burning in Substituted Tetraazabacteriochlorin in Organic Polymer and Inorganic Silicate Xerogel Jean-Pierre Galaup, Serguei M. Arabei, Konstantin N. Solovyov, Tatiana A. Pavich, and Elena A. Makarova pp 9510–9515 DOI: 10.1021/jp040095h

Structural Distribution of Lennard-Jones Clusters Containing 562 to 1000 Atoms Yuhong Xiang, Longjiu Cheng, Wensheng Cai, and Xueguang Shao pp 9516–9520 DOI: 10.1021/jp047807o Supporting Info

Reactions of Silicon Atoms with NO. Experimental and Theoretical Characterization of Molecules Containing Si, N, and O Mingfei Zhou, Ling Jiang, and Qiang Xu pp 9521–9526 DOI: 10.1021/jp047057i

Charge-Transfer Induced Large Nonlinear Optical Properties of Small Al Clusters:  Al4M4 (M = Li, Na, and K) Ayan Datta and Swapan K. Pati pp 9527–9530 DOI: 10.1021/jp047204c

Microwave Measurements of 14N and D Quadrupole Coupling for (Z)-2-Hydroxypyridine and 2-Pyridone Tautomers Chakree Tanjaroon, Ranga Subramanian, Chandana Karunatilaka, and Stephen G. Kukolich pp 9531–9539 DOI: 10.1021/jp046949f

Chiroptical Properties of Organic Radical Cations. The Electronic and Vibrational Circular Dichroism Spectra of α-Tocopherol Derivatives and Sterically Hindered Chiral Hydroquinone Ethers Tadashi Mori, Hiroshi Izumi, and Yoshihisa Inoue pp 9540–9549 DOI: 10.1021/jp0463520 Supporting Info

Methane + Propane Structure II Hydrate Formation Kinetics Ramesh A. Kini, Steven F. Dec, and E. Dendy Sloan, Jr. pp 9550–9556 DOI: 10.1021/jp040301l Supporting Info

Development of a Novel Mesoporous Catalyst UDCaT-6:  Kinetics of Synthesis of tert-Amyl Methyl Ether (TAME) from tert-Amyl Alcohol and Methanol Ganapati D. Yadav and Ambareesh D. Murkute pp 9557–9566 DOI: 10.1021/jp0482060

An Elementary Reaction Kinetic Model of the Gas-Phase Formation of Polychlorinated Dibenzofurans from Chlorinated Phenols Lavrent Khachatryan, Ruben Asatryan, and Barry Dellinger pp 9567–9572 DOI: 10.1021/jp047762r

Consistency of a Reaction Dataset Ryan Feeley, Pete Seiler, Andrew Packard, and Michael Frenklach pp 9573–9583 DOI: 10.1021/jp047524w

Remote Control on the Photochemical Rearrangement of 1,6-(N-Aryl)aza-[60]fulleroids to 1,2-(N-Arylaziridino)-[60]fullerenes by N-Substituted Aryl Groups Akihiko Ouchi, Bahlul Z. S. Awen, Ryota Hatsuda, Reiko Ogura, Tadahiro Ishii, Yasuyuki Araki, and Osamu Ito pp 9584–9592 DOI: 10.1021/jp0472717 Supporting Info

Theoretical Study of the Acidity and Basicity of the Cytosine Tautomers and Their 1:1 Complexes with Water Asit K. Chandra, Danuta Michalska, Rafat Wysokiñsky, and Thérèse Zeegers-Huyskens pp 9593–9600 DOI: 10.1021/jp040206c

Conformational Study of the Structure of Free 12-Crown-4 A. A. El-Azhary and A. A. Al-Kahtani pp 9601–9607 DOI: 10.1021/jp047944l

NMR Study of Optically Active Monosubstituted Cryptophanes and Their Interaction with Xenon J. Gaspard Huber, Lionel Dubois, Hervé Desvaux, Jean-Pierre Dutasta, Thierry Brotin, and Patrick Berthault pp 9608–9615 DOI: 10.1021/jp0472055

Ab Initio Investigation of the Structures and Properties of Polyaminoborane Denis Jacquemin, Eric A. Perpète, Valérie Wathelet, and Jean-Marie André pp 9616–9624 DOI: 10.1021/jp0465027 Supporting Info

Issue 45

Personal and Professional History of Tomas Baer pp 9625–9626 DOI: 10.1021/jp0405761

Why I Love Science:  A Personal Statement pp 9627–9628 DOI: 10.1021/jp040577t

Colleagues of Tomas Baer p 9629 DOI: 10.1021/jp040578l

Publications of Tomas Baer pp 9630–9636 DOI: 10.1021/jp040579d

Vacuum Ultraviolet (VUV) Pulsed Field Ionization−Photoelectron and VUV−IR Photoinduced Rydberg Ionization Study of trans-Dichloroethene H. K. Woo, P. Wang, K. C. Lau, X. Xing, and C. Y. Ng pp 9637–9644 DOI: 10.1021/jp040250s

State-Selective Production of Vibrationally Excited NO2+ by Double-Resonant Photoionization Patrice Bell, F. Aguirre, E. R. Grant, and S. T. Pratt pp 9645–9651 DOI: 10.1021/jp0400364

Collisional Stabilization and Thermal Dissociation of Highly Vibrationally Excited C9H12+ Ions from the Reaction O2+ + C9H12 → O2 + C9H12+ Abel I. Fernandez, A. A. Viggiano, Thomas M. Miller, S. Williams, I. Dotan, J. V. Seeley, and J. Troe pp 9652–9659 DOI: 10.1021/jp048132s

Is Spin Conserved in Heavy Metal Systems? Experimental and Theoretical Studies of the Reaction of Re+ with Methane Matthew M. Armentrout, Feng-Xia Li, and P. B. Armentrout pp 9660–9672 DOI: 10.1021/jp0486447

Self-Assembled Monolayers of Hexapeptides on Gold:  Surface Characterization and Orientation Distribution Analysis Xingu Wen, Richard W. Linton, Fernando Formaggio, Claudio Toniolo, and Edward T. Samulski pp 9673–9681 DOI: 10.1021/jp047922z

Conformational Switching of Molecular Brushes in Response to the Energy of Interaction with the Substrate Frank Sun, Sergei S. Sheiko, Martin Möller, Kathryn Beers, and Krzysztof Matyjaszewski pp 9682–9686 DOI: 10.1021/jp047929g

Fragmentation Mechanisms of Glycine-Cu+ in the Gas Phase. An Experimental and Theoretical Study Yannik Hoppilliard, Gilles Ohanessian, and Sophie Bourcier pp 9687–9696 DOI: 10.1021/jp047905+

Combined Quantum Chemical/RRKM-ME Computational Study of the Phenyl + Ethylene, Vinyl + Benzene, and H + Styrene Reactions I. V. Tokmakov and M. C. Lin pp 9697–9714 DOI: 10.1021/jp049950n Supporting Info

Infrared Depletion Spectroscopy and Structure of the 2-Aminopyridine Dimer Ronghu Wu and Bernhard Brutschy pp 9715–9720 DOI: 10.1021/jp048505p

Single and Double Photoelectron Spectroscopy of Atomic Mercury John H. D. Eland and Raimund FeifelDavid Edvardsson pp 9721–9725 DOI: 10.1021/jp040332g

Entropy Changes in the Dissociation of Proton-Bound Complexes:  A Variational RRKM Study Julie A. D. Grabowy and Paul M. Mayer pp 9726–9732 DOI: 10.1021/jp0483829

Use of a Flowing Afterglow SIFT Apparatus To Study the Reactions of Ions with Organic Radicals Xu Zhang, Shuji Kato, Veronica M. Bierbaum, Mark R. Nimlos, and G. Barney Ellison pp 9733–9741 DOI: 10.1021/jp047792u

Photodissociation Dynamics of ArNO Clusters Bradley F. Parsons and David W. ChandlerElizabeth C. Sklute, Sissi L. Li, and Elisabeth A. Wade pp 9742–9749 DOI: 10.1021/jp047433z

Negative Ion Photoelectron Spectroscopy of SiN-  Giovanni Meloni, Sean M. Sheehan, Michael J. Ferguson, and Daniel M. Neumark pp 9750–9754 DOI: 10.1021/jp047910d

Activation of Methane by MH+ (M = Fe, Co, and Ni):  A Combined Mass Spectrometric and DFT Study Qiang Zhang and Michael T. Bowers pp 9755–9761 DOI: 10.1021/jp047943t Supporting Info

Theoretical Survey of the Potential Energy Surfaces Associated with the N+(3P,1D) + C2H4 Reactions in the Gas Phase Inés Corral, Otilia Mó, and Manuel Yáñez pp 9762–9767 DOI: 10.1021/jp048253s Supporting Info

Computer Simulation Studies of Water States in Perfluoro Polyether Reverse Micelles:  Effects of Changing the Counterion Sanjib Senapati and Max L. Berkowitz pp 9768–9776 DOI: 10.1021/jp048954p

Kinetic Energy Release Distributions for Tropylium and Benzylium Ion Formation from the Toluene Cation D. Fati, A. J. Lorquet, R. Locht, J. C. Lorquet, and B. Leyh pp 9777–9786 DOI: 10.1021/jp048058d

Electrocatalysis in Nucleic Acid Molten Salts Anthony M. Leone, Dominic O. Hull, Wei Wang, H. Holden Thorp, and Royce W. Murray pp 9787–9793 DOI: 10.1021/jp048995l Supporting Info

Hyperthermal Reactions of O+(4S3/2) with CD4 and CH4:  Theory and Experiment Dale J. Levandier, Yu-Hui Chiu, and Rainer A. DresslerLipeng Sun and George C. Schatz pp 9794–9804 DOI: 10.1021/jp047993y

Laser Plasma Production of Metal and Metal Compound Complexes with Polycyclic Aromatic Hydrocarbons T. M. Ayers, B. C. Westlake, and M. A. Duncan pp 9805–9813 DOI: 10.1021/jp0480753

Heterogeneous Motion of Secretory Vesicles in the Actin Cortex of Live Cells:  3D Tracking to 5-nm Accuracy Michael C. Konopka and James C. Weisshaar pp 9814–9826 DOI: 10.1021/jp048162v

Gas-Phase Reactions of the Iodide Ion with Chloromethane and Bromomethane:  Competition between Nucleophilic Displacement and Halogen Abstraction Laurence A. Angel and Kent M. Ervin pp 9827–9833 DOI: 10.1021/jp048605v

Early Unfolding Response of a Stable Protein Domain to Environmental Changes Lalith Perera, Thomas A. Darden, Robert E. Duke, Divi Venkateswarlu, and Lee G. Pedersen pp 9834–9840 DOI: 10.1021/jp048385l

Photoexcitation of NO2 in Hen Droplets above the Gas-Phase Dissociation Threshold D. Stolyarov, E. Polyakova, and C. Wittig pp 9841–9846 DOI: 10.1021/jp040310u

Photodissociation of the Hydroxymethyl Radical from the 22A‘ ‘(3pz) State:  H2CO and HCOH Products Lin Feng and Hanna Reisler pp 9847–9852 DOI: 10.1021/jp0479769

Low Energy Dissociation Processes of Ionized Cyclohexene:  A Theoretical Insight, Guy Bouchoux, Jean-Yves Salpin, and Manuel Yáñez pp 9853–9862 DOI: 10.1021/jp0480697 Supporting Info

A PM3-SRP + Analytic Function Potential Energy Surface Model for O(3P) Reactions with Alkanes. Application to O(3P) + Ethane Tianying Yan, Charles Doubleday, and William L. Hase pp 9863–9875 DOI: 10.1021/jp048150+

Reaction Dynamics of H2O+ (D2O+) + NH3 Studied with Crossed Molecular Beams and Density Functional Theory Calculations Yue Li and James M. Farrar pp 9876–9886 DOI: 10.1021/jp0481310 Supporting Info

Deuterium Kinetic Isotope Effects in the Gas-Phase SN2 Reactions of Solvated Fluoride Ions with Methyl Halides Shuji Kato, Jale Hacaloglu, Gustavo E. Davico, Charles H. DePuy, and Veronica M. Bierbaum pp 9887–9891 DOI: 10.1021/jp040362j

Blackbody Infrared Radiative Dissociation of Partially Solvated Mixed Ligand Ru(II) Complex Ions Stanley M. Stevens, Jr., Robert C. Dunbar, William D. Price, Marcelo Sena, Clifford H. Watson, Linda S. Nichols, Jose M. Riveros, David E. Richardson, and John R. Eyler pp 9892–9900 DOI: 10.1021/jp0484377

Light Scattering Study of Polydimethyl Siloxane in Liquid and Supercritical Carbon Dioxide Pascal André, Sarah L. Folk, Mireille Adam, Michael Rubinstein, and Joseph M. DeSimone pp 9901–9907 DOI: 10.1021/jp0481308 Supporting Info

Structure of the Acetylene−Magnesium Binary Complex from Infrared Laser Spectroscopy in Helium Nanodroplets D. T. Moore and R. E. Miller pp 9908–9915 DOI: 10.1021/jp0403238

Velocity Imaging Studies on Ion-Pair Dissociation of CH3Br + hνVUV → CH3+ + Br- as a Function of Wavelength Dadong Xu, Jianhua Huang, Roosevelt J. Price, and William M. Jackson pp 9916–9923 DOI: 10.1021/jp048063h

State-Selective Predissociation Spectroscopy of HCl+ and DCl+ Ions Michael Michel, Mikhail V. Korolkov, and Karl-Michael Weitzel pp 9924–9930 DOI: 10.1021/jp048042n

Protonated Benzene:  A Case for Structural Memory Effects? Detlef Schröder, Jessica Loos, Helmut Schwarz, Roland Thissen, and Odile Dutuit pp 9931–9937 DOI: 10.1021/jp0479973

[Ru(bpy)2dppz]2+ Light-Switch Mechanism in Protic Solvents as Studied through Temperature-Dependent Lifetime Measurements Matthew K. Brennaman, Thomas J. Meyer, and John M. Papanikolas pp 9938–9944 DOI: 10.1021/jp0479670

Vibrational Mode Effects as a Probe of Inter-channel Coupling in the Reactions of Formaldehyde Cation with Ammonia and Water Jianbo Liu, Brady Uselman, Brian Van Devener, and Scott L. Anderson pp 9945–9956 DOI: 10.1021/jp040352i

Effect of Phosphine Substitution on the Electronic Structure of Cobalt Tricarbonyl Nitrosyl Zsolt Gengeliczki, Andras Bodi, and Bálint Sztáray pp 9957–9961 DOI: 10.1021/jp047939h

Dynamics of the Acetyloxyl Radical Studied by Dissociative Photodetachment of the Acetate Anion Zhou Lu and Robert E. Continetti pp 9962–9969 DOI: 10.1021/jp040355v

Pulsed-Field-Ionization Zero-Kinetic-Energy (PFI-ZEKE) Photoelectron Spectroscopic Study of the Renner−Teller Effect in the Ã+ 2Π State of OCS+  M. Sommavilla and F. Merkt pp 9970–9978 DOI: 10.1021/jp0478458

Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited Branko Ruscic, Reinhardt E. Pinzon, Melita L. Morton, Gregor von Laszevski, Sandra J. Bittner, Sandeep G. Nijsure, Kaizar A. Amin, Michael Minkoff, and Albert F. Wagner pp 9979–9997 DOI: 10.1021/jp047912y

15N+ + CD4 and O+ + 13CO2 State-Selected Ion−Molecule Reactions Relevant to the Chemistry of Planetary Ionospheres Christian Alcaraz, Christophe Nicolas, Roland Thissen, Jan Zabka, and Odile Dutuit pp 9998–10009 DOI: 10.1021/jp0477755

Higher Vibrationally Excited Levels of the 3pπ 2Π Rydberg State of HCO K. Prentice, R. Nicodemus, B. Rajaram, and E. R. Grant pp 10010–10018 DOI: 10.1021/jp040413c

Kinetics and Product Studies for Ozonolysis Reactions of Organic Particles Using Aerosol CIMS John D. Hearn and Geoffrey D. Smith pp 10019–10029 DOI: 10.1021/jp0404145

Cluster Phase Reactions:  Alkylation of Triphosphate and DNA Anions with Alkylammonium Cations Robert Hodyss, Heather A. Cox, and J. L. Beauchamp pp 10030–10034 DOI: 10.1021/jp0475032

Issue 46

Rovibrationally Selected and Resolved Pulsed Field Ionization-Photoelectron Study of Ethylene Peng Wang, Xi Xing, Sun Jong Baek, and C. Y. Ng pp 10035–10038 DOI: 10.1021/jp0464268

Inverse Heavy-Atom Kinetic Isotope Effects in Chloroalkanes Jason R. Green and R. Graham Cooks pp 10039–10043 DOI: 10.1021/jp046228g

How Inorganic Anions Affect the Inclusion of Hexanoic and Decanoic Acid in β-Cyclodextrin Sérgio Lima, Brian J. Goodfellow, and José J. C. Teixeira-Dias pp 10044–10049 DOI: 10.1021/jp046882w

Vibrational and Electronic Spectroscopy of a Donor−Acceptor Substituted Distyrylbenzene and Its Covalent Dimers Weinan Leng, Jason Grunden, Glenn P. Bartholomew, Guillermo C. Bazan, and Anne Myers Kelley pp 10050–10059 DOI: 10.1021/jp047280f

Ultrafast Excited-State Deprotonation and Electron Transfer in Hydroxyquinoline Derivatives Taeg Gyum Kim and Michael R. Topp pp 10060–10065 DOI: 10.1021/jp0471655

Case Study of a Prototypical Elementary Insertion Reaction:  C(1D) + H2 → CH + H Shi Ying Lin and Hua Guo pp 10066–10071 DOI: 10.1021/jp046039y

Ultrafast Quenching of the Xanthone Triplet by Energy Transfer:  New Insight into the Intersystem Crossing Kinetics H. Satzger, B. Schmidt, C. Root, W. Zinth, B. Fierz, F. Krieger, T. Kiefhaber, and P. Gilch pp 10072–10079 DOI: 10.1021/jp047583+

Gas-Phase Reactions between Urea and Ca2+:  The Importance of Coulomb Explosions Inés Corral, Otilia Mó, Manuel Yáñez, Jean-Yves Salpin, Jeanine Tortajada, and Leo Radom pp 10080–10088 DOI: 10.1021/jp046624z Supporting Info

Photoelectron Spectroscopy of Free Polyoxoanions Mo6O192- and W6O192- in the Gas Phase Xin Yang, Tom Waters, Xue-Bin Wang, Richard A. J. O'Hair, Anthony G. Wedd, Jun Li, David A. Dixon, and Lai-Sheng Wang pp 10089–10093 DOI: 10.1021/jp047592i

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate Bruce S. AultAlex Balboa and David TevaultMargaret Hurley pp 10094–10098 DOI: 10.1021/jp046518x Supporting Info

The Use of 19F NMR to Interpret the Structural Properties of Perfluorocarboxylate Acids:  A Possible Correlation with Their Environmental Disposition David A. Ellis, Kerri A. Denkenberger, Timothy E. Burrow, and Scott A. Mabury pp 10099–10106 DOI: 10.1021/jp049372a

Intermolecular Spectrum of Liquid Biphenyl Studied by Optical Kerr Effect Spectroscopy Justin Rajesh Rajian, Byung-Ryool Hyun, and Edward L. Quitevis pp 10107–10115 DOI: 10.1021/jp047415h

Argon Cluster-Mediated Trapping and Vibrational Spectroscopic Characterization of an OH-·HCH2• Intermediate in the O•- + CH4 Reaction Eric G. Diken, Gary H. Weddle, Jeffrey M. Headrick, J. Mathias Weber, and Mark A. Johnson pp 10116–10121 DOI: 10.1021/jp0404403

Detailed Kinetic Modeling of Silicon Nanoparticle Formation Chemistry via Automated Mechanism Generation Hsi-Wu Wong, Xuegeng Li, Mark T. Swihart, and Linda J. Broadbelt pp 10122–10132 DOI: 10.1021/jp049591w

Excited-State Electron Transfer in Anthocyanins and Related Flavylium Salts Palmira Ferreira da Silva, João C. Lima, Frank H. Quina, and Antonio L. Maçanita pp 10133–10140 DOI: 10.1021/jp047300d

The Rate Constant Ratio k1(Cl + C2H6)/k2(Cl + CH4) from 250 to 700 K E. W. Kaiser and T. J. WallingtonY. Hashikawa and M. Kawasaki pp 10141–10146 DOI: 10.1021/jp046952z

Low-Molecular-Weight and Oligomeric Components in Secondary Organic Aerosol from the Ozonolysis of Cycloalkenes and α-Pinene Song Gao, Melita Keywood, Nga L. Ng, Jason Surratt, Varuntida Varutbangkul, Roya Bahreini, Richard C. Flagan, and John H. Seinfeld pp 10147–10164 DOI: 10.1021/jp047466e Supporting Info

H Atom and H2 Elimination from Y + C2H2 Eric D. Glendening pp 10165–10172 DOI: 10.1021/jp031027i

Conformational Analysis and Derivation of Molecular Mechanics Parameters for Esters and Thioesters Peter I. Nagy, Frederick R. Tejada, Jeffrey G. Sarver, and William S. Messer, Jr. pp 10173–10185 DOI: 10.1021/jp0490251 Supporting Info

Reactivity of trans- and cis-Phenyldiazene Induced by the Internal Rotation of the Phenyl Group Jenny Zevallos, Jorge R. Letelier, and Alejandro Toro-Labbé pp 10186–10193 DOI: 10.1021/jp040321n

Structural Isomers of Dihalosilanones. Theoretical Determination of Their Geometries, Spectroscopic Constants, and Potential Energy Surfaces Magdolna Hargittai and Balázs Réffy pp 10194–10199 DOI: 10.1021/jp046854d

Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations Mutasem Omar Sinnokrot and C. David Sherrill pp 10200–10207 DOI: 10.1021/jp0469517 Supporting Info

Semiempirical and Ab Initio Studies of the Structure and Spectroscopy of the Azo Dye Direct Blue 1:  Comparison with Experiment Laurence C. Abbott, Stephen N. Batchelor, John Oakes, John R. Lindsay Smith, and John N. Moore pp 10208–10218 DOI: 10.1021/jp047234f Supporting Info

Proton Transfer of Formamide + nH2O (n = 0−3):  Protective and Assistant Effect of the Water Molecule Wanchun Liang, Haoran Li, Xingbang Hu, and Shijun Han pp 10219–10224 DOI: 10.1021/jp047248l Supporting Info

The Vibronic Structure of Electronic Absorption Spectra of Large Molecules:  A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange Marc Dierksen and Stefan Grimme pp 10225–10237 DOI: 10.1021/jp047289h Supporting Info

Theoretical Study on the Photochemical Behavior of Diphenylacetylene in the Low-Lying Excited States Yoshiaki Amatatsu and Masaru Hosokawa pp 10238–10244 DOI: 10.1021/jp047308n

Theoretical Study of TiO-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid Der-Yan Hwang and Alexander M. Mebel pp 10245–10251 DOI: 10.1021/jp047424q Supporting Info

Quasiclassical State-Selected Trajectory Study of O + H3+ Reaction Richard E. Cook and Charles W. Eaker pp 10252–10257 DOI: 10.1021/jp047712m

Structures and Energetics of Adenosine Radicals: (2‘-dAdo − H)• Francesco A. Evangelista and Henry F. Schaefer III pp 10258–10269 DOI: 10.1021/jp040361r Supporting Info

An Orbital-Based Definition of Radical and Multiradical Character Anthony D. Dutoi, Yousung Jung, and Martin Head-Gordon pp 10270–10279 DOI: 10.1021/jp047979l

Quantum-Chemical Study of Ion Association in Electrolyte Systems Containing LiAsF6 Sergey E. Popov, Anatoliy E. Nikiforov, Olga V. Bushkova, and Vladimir M. Zhukovsky pp 10280–10287 DOI: 10.1021/jp049646u

Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide Using Density Functional Theory Ping Li and Yuxiang Bu pp 10288–10295 DOI: 10.1021/jp048527b

Quantum Chemical Analysis of the Chemical Bonds in Tris(8-hydroxyquinolinato)aluminum as a Key Emitting Material for OLED Jingping Zhang and Gernot Frenking pp 10296–10301 DOI: 10.1021/jp0489774

Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory Theodorus J. M. de Bruin, François Lorant, Hervé Toulhoat, and William A. Goddard III pp 10302–10310 DOI: 10.1021/jp0372486

Magnitude of Interaction between n-Alkane Chains and Its Anisotropy:  High-Level ab Initio Calculations of n-Butane, n-Petane, and n-Hexane Dimers Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, and Masuhiro Mikami pp 10311–10316 DOI: 10.1021/jp048403z Supporting Info

Ab Initio MR-CISD Study of Gas-Phase Basicity of Formamide in the First Excited Singlet State Ivana Antol, Mirjana Eckert-Maksic, and Hans Lischka pp 10317–10325 DOI: 10.1021/jp048087o Supporting Info

Thermochemistry and Electronic Structure of the Pyrrolyl Radical Adam J. Gianola, Takatoshi Ichino, Rebecca L. Hoenigman, Shuji Kato, Veronica M. Bierbaum, and W. Carl Lineberger pp 10326–10335 DOI: 10.1021/jp047790+ Supporting Info

Intermolecular Force Fields of Large Molecules by the Fragmentation Reconstruction Method (FRM):  Application to a Nematic Liquid Crystal Marco Bizzarri, Ivo Cacelli, Giacomo Prampolini, and Alessandro Tani pp 10336–10341 DOI: 10.1021/jp047693g

Computational Investigation of SO3−NH3-nXn (n = 0−3; X = F, Cl) Interactions Mohammad SolimannejadAbderrahim Boutalib pp 10342–10345 DOI: 10.1021/jp047516f

Theoretical Study on the Thermochemistry of Chlorinated and Fluorinated Germanes and Their Radical Fragments Liming Wang and Jingsong Zhang pp 10346–10353 DOI: 10.1021/jp047036o

Ab Initio Studies on Acid−Base Equilibria of Substituted Phenols Joanna Makowska, Mariusz Makowski, and Lech Chmurzyński pp 10354–10358 DOI: 10.1021/jp046990i

High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method P. Bultinck, R. Vanholme, P. L. A. Popelier, F. De Proft, and P. Geerlings pp 10359–10366 DOI: 10.1021/jp046928l Supporting Info

Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:  Time-Dependent Density Functional Theory (TD-DFT) Study M. K. Shukla and Jerzy Leszczynski pp 10367–10375 DOI: 10.1021/jp0468962

Calculation of the Ionization Potentials of the DNA Bases in Aqueous Medium David M. Close pp 10376–10379 DOI: 10.1021/jp046660y

Issue 47

Virial Expansion Providing of the Linearity for a Unit Compressibility Factor E. M. Apfelbaum, V. S. Vorob'ev, and G. A. Martynov pp 10381–10385 DOI: 10.1021/jp046417z Supporting Info

Reducing Power of Photogenerated α-Hydroxy Radicals. Proton-Coupled Electron Transfer Deepak Shukla, Ralph H. Young, and Samir Farid pp 10386–10394 DOI: 10.1021/jp0466340

Experimental Investigation by Laser Flash Photolysis To Reveal the Optical and Electron-Donating Properties of Benzothiazole Derivatives and a Theoretical Approach by Using Time-Dependent Density Functional Theory S. K. Pal, T. Sahu (nee Bhattacharya), T. Misra, P. K. Mallick, M. N. Paddon-Row, and T. Ganguly pp 10395–10404 DOI: 10.1021/jp047445k Supporting Info

Remarkable Accelerating Effects of Ammonium Cations on Electron-Transfer Reactions of Quinones by Hydrogen Bonding with Semiquinone Radical Anions Ken Okamoto, Kei Ohkubo, Karl M. Kadish, and Shunichi Fukuzumi pp 10405–10413 DOI: 10.1021/jp046078+ Supporting Info

Electron Photodetachment from Aqueous Anions. 2. Ionic Strength Effect on Geminate Recombination Dynamics and Quantum Yield for Hydrated Electron Myran C. Sauer, Jr., Ilya A. Shkrob, Rui Lian, Robert A. Crowell, and David M. BartelsXiyi Chen, Diana Suffern, and Stephen E. Bradforth pp 10414–10425 DOI: 10.1021/jp047435j Supporting Info

Conformational Behavior of Serine:  An Experimental Matrix-Isolation FT-IR and Theoretical DFT(B3LYP)/6-31++G** Study Bert Lambie, Riet Ramaekers, and Guido Maes pp 10426–10433 DOI: 10.1021/jp047192v

Gas-Phase Reactions of O- and OH-Containing Cr Cluster Ions with Ethylene Molecules:  Isolation of Reaction Sites of Cr-Containing Catalysts for Ethylene Polymerization Tetsu Hanmura, Masahiko Ichihashi, Takashi Monoi, Kazuo Matsuura, and Tamotsu Kondow pp 10434–10440 DOI: 10.1021/jp0402582

Infrared Spectroscopic Studies of Mono-, Di-, and Trihydrido C−H Insertion Complexes Formed in Reaction of Ethylene with Laser-Ablated Hafnium Atoms and Isolated in a Solid Argon Matrix Han-Gook Cho and Lester Andrews pp 10441–10447 DOI: 10.1021/jp0477957

Gas-Phase Complexes Containing the Uranyl Ion and Acetone Michael J. Van Stipdonk, Winnie Chien, Victor Anbalagan, and Kellis BulleighDorothy HannaGary S. Groenewold pp 10448–10457 DOI: 10.1021/jp046565p

Reactions of Methyl- and Ethylperoxy Radicals with NO Studied by Time-Resolved Negative Ionization Mass Spectrometry Jia-Hua Xing, Yoko Nagai, Masayuki Kusuhara, and Akira Miyoshi pp 10458–10463 DOI: 10.1021/jp0480347

Temperature-Dependent Kinetics of the Gas-Phase Reactions of OH with Cl2, CH4, and C3H8 Mikhail G. Bryukov, Vadim D. Knyazev, Slawomir M. Lomnicki, Cheri A. McFerrin, and Barry Dellinger pp 10464–10472 DOI: 10.1021/jp047340h Supporting Info

Interaction of Gas-Phase Ozone at 296 K with Unsaturated Self-Assembled Monolayers:  A New Look at an Old System Yael Dubowski, John Vieceli, Douglas J. Tobias, Anthony Gomez, Ao Lin, Sergey A. Nizkorodov, Theresa M. McIntire, and Barbara J. Finlayson-Pitts pp 10473–10485 DOI: 10.1021/jp046604x

Experimental and Theoretical Studies on the Complex Formed between H2S and O2- Andrew J. Bell and Timothy G. Wright pp 10486–10490 DOI: 10.1021/jp045930+

Effect of Diffusional Film on Formation of Hydrogen Peroxide in Photocatalytic Reactions Fumihide Shiraishi and Chinami Kawanishi pp 10491–10496 DOI: 10.1021/jp047873q

Accurate Determination of the Absolute Quantum Yield for O(1D) Formation in the Photolysis of Ozone at 308 nm Kenshi Takahashi, Shinsuke Hayashi, Takayuki Suzuki, and Yutaka Matsumi pp 10497–10501 DOI: 10.1021/jp0469259

Clusters of II−VI Materials:  CdiXi, X = S, Se, Te, i ≤ 16 Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, and Jesus M. Ugalde pp 10502–10508 DOI: 10.1021/jp037195s

Electron Delocalization in Aminoguanidine:  A Computational Study P. V. Bharatam, P. Iqbal, A. Malde, and R. Tiwari pp 10509–10517 DOI: 10.1021/jp049366e Supporting Info

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional Julius T. Su, Xin Xu, and William A. Goddard III pp 10518–10526 DOI: 10.1021/jp047502+ Supporting Info

AIM Studies on Reactions FNCX → FXCN (X = O, S, and Se) Yanli Zeng, Shijun Zheng, and Lingpeng Meng pp 10527–10534 DOI: 10.1021/jp0472865

First-Principles Infrared Spectrum of Nitric Acid and Nitric Acid Monohydrate Crystals Delia Fernández-Torre and Rafael EscribanoTom Archer, J. M. Pruneda, and Emilio Artacho pp 10535–10541 DOI: 10.1021/jp047249d

Molecular Modeling Studies on the Photochemical Stability of Azo Dyes John O. Morley, Owen J. Guy, and Michael H. Charlton pp 10542–10550 DOI: 10.1021/jp047001o

A Solid-State NMR and Computational Study of Sodium and Potassium Tetraphenylborates:  23Na and 39K NMR Signatures for Systems Containing Cation−π Interactions Alan Wong, Robert D. Whitehead, Zhehong Gan, and Gang Wu pp 10551–10559 DOI: 10.1021/jp0468051

Optimization of Structures and LJ Parameters of 1-Chloro-1,2,2-trifluorocyclobutane and 1,2-Dichlorohexafluorocyclobutane Alexander C. Saladino and Pei Tang pp 10560–10564 DOI: 10.1021/jp046662i Supporting Info

Electronic Spectra and DFT Calculations of Hexanuclear Chalcocyanide Rhenium Clusters S. G. Kozlova, S. P. Gabuda, K. A. Brylev, Yu. V. Mironov, and V. E. Fedorov pp 10565–10567 DOI: 10.1021/jp046753f

Push−Pull Electronic Effects in Charge-Transfer Complexes:  The Case of N−H and N−Me Lactams A. El Firdoussi, M. Esseffar, W. Bouab, J.-L. M. Abboud, O. Mó, and M. Yáñez pp 10568–10577 DOI: 10.1021/jp048878q Supporting Info

Computational Investigation of the Solvation of Nitric Acid:  Formation of the NO3- and H3O+ Ion Pair Jill R. Scott and J. B. Wright pp 10578–10585 DOI: 10.1021/jp047633a Supporting Info

Direct Combined ab Initio/Transition State Theory Study of the Kinetics of the Abstraction Reactions of Halogenated Methanes with Hydrogen Atoms Florent Louis, Carlos A. Gonzalez, and Jean-Pierre Sawerysyn pp 10586–10593 DOI: 10.1021/jp047305a Supporting Info

Jahn−Teller Effect versus Spin−Orbit Coupling in X2E CH3S:  An ab Initio Study by the Equation-of-Motion Coupled Cluster Method and Multiconfiguration Quasi-Degenerate Second-Order Perturbation Theory Aleksandr V. Marenich and James E. Boggs pp 10594–10601 DOI: 10.1021/jp040443f

Theoretical Study on Structures and Stabilities of [H3,Si,C,N] Isomers Qiang Wang, Yi-hong Ding, and Chia-chung Sun pp 10602–10608 DOI: 10.1021/jp046933p

Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine Lluís Blancafort and Michael A. Robb pp 10609–10614 DOI: 10.1021/jp045985b Supporting Info

Comment on “Kinetics and Mechanism of Nitrite Oxidation by HOBr/BrO- in Atmospheric Water and Comparison with Oxidation by HOCl/ClO-” Robert H. Becker, Kara E. Huff Hartz, and Dale W. Margerum pp 10615–10616 DOI: 10.1021/jp036101b

Reply to “Comment on ‘Kinetics and Mechanism of Nitrite Oxidation by HOBr/BrO- in Atmospheric Water and Comparison with Oxidation by HOCI/CIO-' ” Nazafarin Lahoutifard and Susannah L. Scott pp 10617–10618 DOI: 10.1021/jp0311456

Issue 48

Photochemically Reversible Luminescence Lifetime Switching in Metal−Organic Systems Denis V. Kozlov and Felix N. Castellano pp 10619–10622 DOI: 10.1021/jp045818b

Photophysics of 1,8-Bis(dimethylamino)naphthalene in Solution:  Internal Charge Transfer with a Twist Anna Szemik-Hojniak, Grzegorz Balkowski, George W. H. Wurpel, Jurek Herbich, Joan H. van der Waals, and Wybren J. Buma pp 10623–10631 DOI: 10.1021/jp047947y

Spin Dynamics of a “Parachute” Shaped Fullerene−Porphyrin Dyad Tamar Galili, Ayelet Regev, Haim Levanon, David I. Schuster, and Dirk M. Guldi pp 10632–10639 DOI: 10.1021/jp0462310

Photochemistry of 2-(2‘-Hydroxyphenyl)benzothiazole Encapsulated in Nanosized Zeolites S. Mintova, V. De Waele, M. Hölzl, U. Schmidhammer, B. Mihailova, E. Riedle, and T. Bein pp 10640–10648 DOI: 10.1021/jp047924j

Photoinduced Charge Separation and Charge Recombination of Oligothiophene−Viologen Dyads in Polar Solvent Yasuyuki Araki, Hongxia Luo, Takumi Nakamura, Mamoru Fujitsuka, Osamu Ito, Hiroki Kanato, Yoshio Aso, and Tetsuo Otsubo pp 10649–10655 DOI: 10.1021/jp048364r Supporting Info

Infrared Spectroscopy of Size-Selected Benzene−Water Cluster Cations [C6H6−(H2O)n]+ (n = 1−23): Hydrogen Bond Network Evolution and Microscopic Hydrophobicity Mitsuhiko Miyazaki, Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 10656–10660 DOI: 10.1021/jp045823f

Photodissociation Spectroscopy of Zn+−Formaldehyde Wenyun Lu, Y. Abate, T.-H. Wong, and P. D. Kleiber pp 10661–10666 DOI: 10.1021/jp040514a

Chemical Kinetics of the Interaction of H2O Vapor with Soot in the Range 190 K ≤ T ≤ 300 K:  A Diffusion Tube Study C. Alcala-Jornod and M. J. Rossi pp 10667–10680 DOI: 10.1021/jp040365w

Kinetics of the Reaction of CH3O2 + NO:  A Temperature and Pressure Dependence Study with Chemical Ionization Mass Spectrometry Asan Bacak, Max W. Bardwell, M. Teresa Raventos, Carl J. Percival, Gabriela Sanchez-Reyna, and Dudley E. Shallcross pp 10681–10687 DOI: 10.1021/jp047764b

OH/OD Initiated Oxidation of Isoprene in the Presence of O2 and NO Jiho Park, Candice G. Jongsma, Renyi Zhang, and Simon W. North pp 10688–10697 DOI: 10.1021/jp040421t Supporting Info

Ligand Exchange Reactions of Sodium Cation Complexes Examined Using Guided Ion Beam Mass Spectrometry:  Relative and Absolute Dissociation Free Energies and Entropies Jay C. AmicangeloP. B. Armentrout pp 10698–10713 DOI: 10.1021/jp0466284 Supporting Info

Reactivity Extrapolation from Small to Large Molecular Systems via Isodesmic Reactions for Transition States Vadim D. Knyazev pp 10714–10722 DOI: 10.1021/jp046953r Supporting Info

Theoretical Study on Structures and Stability of NC3S Isomers Guang-tao Yu, Yi-hong Ding, Xu-ri Huang, Guang-hui Chen, and Au-chin Tang pp 10723–10739 DOI: 10.1021/jp047107j Supporting Info

Multiple Hydrogen-Bond Accepting Capacities of Polybasic Molecules:  The Case of Cotinine Virginie Arnaud, Jean-Yves Le Questel, Monique Mathé-Allainmat, Jacques Lebreton, and Michel Berthelot pp 10740–10748 DOI: 10.1021/jp046836w

Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol Alessandra Lattanzi, Rosario G. Viglione, Arrigo Scettri, and Riccardo Zanasi pp 10749–10753 DOI: 10.1021/jp047053d

Computational Study of Enthalpies of Formation of OXO (X = Cl, Br, and I) and Their Anions Sang Yeon Lee pp 10754–10761 DOI: 10.1021/jp0467550

Issue 49

50-fs Photoinduced Intramolecular Charge Separation in Triphenylmethane Lactones Tanja Bizjak, Jerzy Karpiuk, Stefan Lochbrunner, and Eberhard Riedle pp 10763–10769 DOI: 10.1021/jp0473772

Product State Distributions of Vibrationally Excited CO(v) for the CH(X2Π) and CH(A2Δ) Channels of the C2H + O(3P) Reaction Viktor Chikan, Boris Nizamov, and Stephen R. Leone pp 10770–10782 DOI: 10.1021/jp040317b

Spectrophotometric Studies of Complexation of Safranine T and Safranine O with [60]- and [70]Fullerenes and Other Electron Acceptors Sumanta Bhattacharya, Subhas Chandra Bhattacharya, and Manas Banerjee pp 10783–10788 DOI: 10.1021/jp046390j

Electronic Spectra of Jet-Cooled 3-Methyl-7-azaindole Dimer. Symmetry of the Lowest Excited Electronic State and Double-Proton Transfer Akihiko Hara, Yusuke Komoto, Kenji Sakota, Riko Miyoshi, Yoshiya Inokuchi, Kazuhiko Ohashi, Kanji Kubo, Emi Yamamoto, Akira Mori, Nobuyuki Nishi, and Hiroshi Sekiya pp 10789–10793 DOI: 10.1021/jp0465480

Ab Initio Modeling of Amide Vibrational Bands in Solution Nicholas A. Besley pp 10794–10800 DOI: 10.1021/jp046073c

Anomalous Exciton Diffusion in the Conjugated Polymer MEH−PPV Measured Using a Three-Pulse Pump−Dump−Probe Anisotropy Experiment Kevin M. Gaab and Christopher J. Bardeen pp 10801–10806 DOI: 10.1021/jp0464472

Heterogeneous Reaction of NO2 with Hydrocarbon Flame Soot Stéphane Lelièvre, Yuri Bedjanian, Gérard Laverdet, and Georges Le Bras pp 10807–10817 DOI: 10.1021/jp0469970

Oxidation of Heterocycles in the Atmosphere:  Kinetic Study of Their Reactions with NO3 Radical Beatriz Cabañas, M. Teresa Baeza, Sagrario Salgado, Pilar Martín, Raul Taccone, and Ernesto Martínez pp 10818–10823 DOI: 10.1021/jp046524t

Data Analysis with the Vogel−Fulcher−Tammann−Hesse Equation João F. Mano and Eduardo Pereira pp 10824–10833 DOI: 10.1021/jp0484433

Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho−para Method Sílvia G. Estácio, P. Cabral do Couto, Benedito J. Costa Cabral, Manuel E. Minas da Piedade, and José A. Martinho Simões pp 10834–10843 DOI: 10.1021/jp0473422 Supporting Info

Exploring the Multiple Reaction Pathways for the H + cyc-C3H6 Reaction Hua-Gen Yu and James T. Muckerman pp 10844–10849 DOI: 10.1021/jp0458194 Supporting Info

A Theoretical Study on the Gas Phase Reactions of the Anions NbO3-, NbO5-, and NbO2(OH)2- with H2O and O2 J. R. Sambrano, L. Gracia, J. Andrés, S. Berski, and A. Beltrán pp 10850–10860 DOI: 10.1021/jp047229b

Gas-Phase Zwitterions in the Absence of a Net Charge Ryan R. Julian and Martin F. Jarrold pp 10861–10864 DOI: 10.1021/jp047369l Supporting Info

Properties of the C−H···H Dihydrogen Bond:  An ab Initio and Topological Analysis Paweł Lipkowski, Sławomir J. Grabowski, Teri L. Robinson, and Jerzy Leszczynski pp 10865–10872 DOI: 10.1021/jp048562i

The Agreement between Clar Structures and Nucleus-Independent Chemical Shift Values in Pericondensed Benzenoid Polycyclic Aromatic Hydrocarbons:  An Application of the Y-Rule Yosadara Ruiz-Morales pp 10873–10896 DOI: 10.1021/jp040179q

Complexation of Gas-Phase Metal Ions with Furan:  Experimental and Quantum Chemical Binding Energies Ronald L. Grimm, John B. Mangrum, and Robert C. Dunbar pp 10897–10905 DOI: 10.1021/jp047121w

Electronic Structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) Molecules by Density Functional Theory Z. J. Wu, H. L. Li, H. J. Zhang, and J. Meng pp 10906–10910 DOI: 10.1021/jp046821y

Cage Isomers of N14 and N16:  Nitrogen Molecules That Are Not a Multiple of Six Douglas L. Strout pp 10911–10916 DOI: 10.1021/jp046496e

Intramolecular Hydrogen Bonding in the S1(ππ*) Excited State of Anthranilic Acid and Salicylic Acid:  TDDFT Calculation of Excited-State Geometries and Infrared Spectra Andrzej L. Sobolewski and Wolfgang Domcke pp 10917–10922 DOI: 10.1021/jp046428s

Issue 50

A New Vibrational Spectroscopic Tool for the Determination of Peptide Conformation:  The Isotope-Edited CαHα Stretch Mode Noemi G. Mirkin and Samuel Krimm pp 10923–10924 DOI: 10.1021/jp040642z

Hydroxyl Radical's Role in the Remediation of a Common Herbicide, 2,4-Dichlorophenoxyacetic Acid (2,4-D) Julie Peller, Olaf Wiest, and Prashant V. Kamat pp 10925–10933 DOI: 10.1021/jp046450l

Multistep Thermal Relaxation of Photoisomers in Polyphotochromic Molecules Jérôme Berthet, Jean-Claude Micheau, Anatoli Metelitsa, Gaston Vermeersch, and Stéphanie Delbaere pp 10934–10940 DOI: 10.1021/jp046864e Supporting Info

Competitive Marcus-Type Electron Transfer and Energy Transfer from the Higher Triplet Excited State Masanori Sakamoto, Xichen Cai, Michihiro Hara, Sachiko Tojo, Mamoru Fujitsuka, and Tetsuro Majima pp 10941–10948 DOI: 10.1021/jp046892x Supporting Info

A Curve-Crossing Model for Oxidative Decarboxylation. Kinetics of Anilino Carboxylate Fragmentations Ian R. GouldJerome R. Lenhard and Samir Farid pp 10949–10956 DOI: 10.1021/jp040536x

Watching Hydrogen Bonds Break:  A Transient Absorption Study of Water Tobias Steinel, John B. Asbury, Junrong Zheng, and M. D. Fayer pp 10957–10964 DOI: 10.1021/jp046711r

O + CnH2n Products Detected via IR Emission. 1. O + C2H4 James A. Dodd, Eunsook S. Hwang, Karen J. Castle, and Gary D. DeBoer pp 10965–10972 DOI: 10.1021/jp047304i

Recombination and Reaction Dynamics Following Photodissociation of CH3OCl in Solution Christopher G. Elles, M. Jocelyn Cox, George L. Barnes, and F. Fleming Crim pp 10973–10979 DOI: 10.1021/jp046627b

Sequential Forward S2−S2 and Back S1−S1 (Cyclic) Energy Transfer in a Novel Azulene−Zinc Porphyrin Dyad Edwin K. L. Yeow, Marcin Ziolek, Jerzy Karolczak, Sergey V. Shevyakov, Alfred E. Asato, Andrzej Maciejewski, and Ronald P. Steer pp 10980–10988 DOI: 10.1021/jp0465175

Infrared Cavity Ringdown Spectroscopy of Jet-Cooled Nucleotide Base Clusters and Water Complexes Raphael N. Casaes, Joshua B. Paul, R. Patrick McLaughlin, and Richard J. SaykallyTanja van Mourik pp 10989–10996 DOI: 10.1021/jp040302d

Gas-Phase Metallation Reactions of Porphyrins with Metal Monocations S. Kazazić, L. Klasinc, S. P. McGlynn, D. Srzić, and M. G. H. Vicente pp 10997–11000 DOI: 10.1021/jp0478514

Pressure-Enhanced C−H···O Interactions in Aqueous tert-Butyl Alcohol Hai-Chou Chang, Jyh-Chiang Jiang, Chih-Chia Su, Li-Chuan Lu, Chia-Jung Hsiao, Ching-Wei Chuang, and Sheng Hsien Lin pp 11001–11005 DOI: 10.1021/jp046964k

Infrared Spectra of Zn and Cd Hydride Molecules and Solids Xuefeng Wang and Lester Andrews pp 11006–11013 DOI: 10.1021/jp046414m

Infrared Spectra and Density Functional Calculations of the BCS and B(CS)2 Molecules in Solid Argon Mingfei Zhou, Qingyu Kong, Xi Jin, Aihua Zeng, Mohua Chen, and Qiang Xu pp 11014–11018 DOI: 10.1021/jp045978n

Kinetics of the Gas-Phase Reactions of OH and NO3 Radicals with Dimethylphenols Lars P. Thüner, Perla Bardini, Gerard J. Rea, and John C. Wenger pp 11019–11025 DOI: 10.1021/jp046358p

Revising the Mechanism of the Permanganate/Oxalate Reaction Krisztián A. Kovács, Pál Gróf, László Burai, and Miklós Riedel pp 11026–11031 DOI: 10.1021/jp047061u

One-Electron Oxidation of Methionine in Peptide Environments:  The Effect of Three-Electron Bonding on the Reduction Potential of the Radical Cation Patrick Brunelle and Arvi Rauk pp 11032–11041 DOI: 10.1021/jp046626j Supporting Info

Molecular Structures and Potential Energy Surfaces for IHI-·Arn (n = 1−7) Ivana Adamovic and Mark S. Gordon pp 11042–11048 DOI: 10.1021/jp040477n

Theoretical Investigation of the Ground-State Properties of DMTTF−CA:  A Step toward the Understanding of Charge Transfer Complexes Undergoing the Neutral-to-Ionic Phase Transition Vincent OisonPhilippe RabillerClaudine Katan pp 11049–11055 DOI: 10.1021/jp047353v

Temperature Dependence of Water Vibrational Spectrum:  A Molecular Dynamics Simulation Study Matej Praprotnik, Dušanka Janeži, and Janez Mavri pp 11056–11062 DOI: 10.1021/jp046158d

Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations Stanley M. Smith, Alexei N. Markevitch, Dmitri A. Romanov, Xiaosong Li, Robert J. Levis, and H. Bernhard Schlegel pp 11063–11072 DOI: 10.1021/jp048864k

Thermodynamic Theory of Freezing and Melting of Water and Aqueous Solutions Vitaly I. KhvorostyanovJudith A. Curry pp 11073–11085 DOI: 10.1021/jp048099+

Efficient Computation of Density-Functional Orbitally Resolved Reactivity Indices Tzonka Mineva and Thomas Heine pp 11086–11091 DOI: 10.1021/jp048000z

Systematic Coupled Cluster, Brueckner Coupled Cluster, G3, CBS-QB3, and DFT Investigation of SX Diatomics; X = First- or Second-Row Atom Pablo A. Denis pp 11092–11100 DOI: 10.1021/jp047834e

Theoretical Study of the Interaction between Methyl Fluoride, Methyl Chloride, and Methyl Bromide with Hydrogen Peroxide Hue Minh Thi Nguyen, Minh Tho Nguyen, Jozef Peeters, and Thérèse Zeegers-Huyskens pp 11101–11108 DOI: 10.1021/jp0404044

Theoretical Study of Intramolecular SN2 Reactions of 3-Halogen or 3-Hydroxypropanamides To Obtain β-Lactams Pablo Campomanes, M. Isabel Menéndez, and Tomás L. Sordo pp 11109–11115 DOI: 10.1021/jp047429n Supporting Info

Quantum Dynamical Study of β-Hydrogen Transfer in Two Selected Late-Transition-Metal Complexes Maik Bittner and Horst Köppel pp 11116–11126 DOI: 10.1021/jp0472820

Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species Aristotle Papakondylis, Ioannis S. K. Kerkines, and Aristides Mavridis pp 11127–11131 DOI: 10.1021/jp040504+

Theoretical Study of the Structures and Stabilities of Small CaCn, CaCn+, and CaCn- (n = 1−8) Cyclic Clusters Pilar Redondo, Carmen Barrientos, and Antonio Largo pp 11132–11140 DOI: 10.1021/jp0465534

Liquid and Ice Water and Glycerol/Water Glasses Compared by Infrared Spectroscopy from 295 to 12 K Bogumil Zelent, Nathaniel V. Nucci, and Jane M. Vanderkooi pp 11141–11150 DOI: 10.1021/jp0475584

Issue 51

Covalent Functionalization of Single-Walled Carbon Nanotubes for Materials Applications Christopher A. Dyke and James M. Tour pp 11151–11159 DOI: 10.1021/jp046274g

S2 and S1 States Deactivation of Thiocoumarin in n-Hexane and Acetonitrile Studied by Femtosecond Fluorescence Upconversion and Transient Absorption Spectroscopies Gotard Burdzinski, Marcin Ziolek, Jerzy Karolczak, and Andrzej Maciejewski pp 11160–11164 DOI: 10.1021/jp047373x

Fifth-Order Raman Spectroscopy of Excited-State Molecules Satoru Fujiyoshi, Taka-aki Ishibashi, and Hiroshi Onishi pp 11165–11171 DOI: 10.1021/jp0461899

Proton Spin−Lattice Relaxation of Tunneling Methyl Groups:  Calculation of the Time Dependent Correlation Functions L. Latanowicz pp 11172–11182 DOI: 10.1021/jp047668a

Dual Fluorescence from Two Polar Excited States in One Molecule. Structurally Additive Photophysics of Crystal Violet Lactone Jerzy Karpiuk pp 11183–11195 DOI: 10.1021/jp0474935 Supporting Info

Vibrational Coherence Transfer and Trapping as Sources for Long-Lived Quantum Beats in Polarized Emission from Energy Transfer Complexes Jeffrey A. Cina and Graham R. Fleming pp 11196–11208 DOI: 10.1021/jp047015u

Vibrational Relaxation Dynamics of Azide in Ionic and Nonionic Reverse Micelles Gerald M. Sando, Kevin Dahl, and Jeffrey C. Owrutsky pp 11209–11217 DOI: 10.1021/jp0463363

Methyl and Ethyl Cation Affinities of Rare Gas Atoms and N2 A. Cunje and A. C. HopkinsonS. YamabeK. Hiraoka, F. Nakagawa, M. Ishida, K. Fujita, K. Takao, A. Wada, and K. Hiizumi pp 11218–11222 DOI: 10.1021/jp040133x Supporting Info

Electron−Phonon Interactions in the Monoanions of Polycyanodienes Takashi Kato and Tokio Yamabe pp 11223–11233 DOI: 10.1021/jp0404753

Structure of the Dimethyl Ether−CO2 van der Waals Complex from Microwave Spectroscopy Josh J. Newby, Rebecca A. Peebles, and Sean A. Peebles pp 11234–11240 DOI: 10.1021/jp0464573 Supporting Info

Tautomerism and Reactivity in Heterocyclic N-Oxides. A Spectroscopic and Theoretical Study of Benzimidazole N-Oxide Derivatives (N-Hydroxybenzimidazoles) Mariana Boiani, Hugo Cerecetto, Mercedes González, Oscar E. Piro, and Eduardo E. Castellano pp 11241–11248 DOI: 10.1021/jp046826v Supporting Info

Fluoride Ion Receptors Based on Dipyrrolyl Derivatives Bearing Electron-Withdrawing Groups:  Synthesis, Optical and Electrochemical Sensing, and Computational Studies Tamal Ghosh and Bhaskar G. MaiyaMing Wah Wong pp 11249–11259 DOI: 10.1021/jp0464223 Supporting Info

Endohedral and Exohedral Complexes of Polyhedral Double Four-Membered-Ring (D4R) Units with Atomic and Ionic Impurities Sung Soo Park, Chuanyun Xiao, and Frank HagelbergDelwar Hossain, Charles U. Pittman, Jr., and Svein Saebo pp 11260–11272 DOI: 10.1021/jp046136r Supporting Info

Matrix Isolation Infrared Spectroscopic and Theoretical Studies on the Reactions of Manganese and Iron Monoxides with Methane Guanjun Wang, Mohua Chen, and Mingfei Zhou pp 11273–11278 DOI: 10.1021/jp046324h Supporting Info

A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System E. Bustos, G. Granucci, M. Persico, A. M. Velasco, I. Martín, and C. Lavín pp 11279–11284 DOI: 10.1021/jp046924g

Phase-Delay Rabi-Flopping Spectroscopy:  A Method Sensitive to Rydberg Species at Surfaces Leif Holmlid pp 11285–11291 DOI: 10.1021/jp046288m

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy of Bis(η6-benzene)chromium and Its Benzene and Ar Clusters Kyo-Won Choi and Sang Kyu KimDoo-Sik Ahn and Sungyul Lee pp 11292–11295 DOI: 10.1021/jp0462714

Photodissociation Processes in Transition-Metal Cation Complexes with Cyclooctatetraene T. D. Jaeger and M. A. Duncan pp 11296–11301 DOI: 10.1021/jp0462557

Spectroscopy of AuO:  Identification of the [10.7] Π3/2 to X2Π3/2 Transition Leah C. O'Brien, Sarah C. Hardimon, and James J. O'Brien pp 11302–11306 DOI: 10.1021/jp045812m

Photoelectron Spectroscopy of AuO- and AuS- Takatoshi Ichino, Adam J. Gianola, Django H. Andrews, and W. Carl Lineberger pp 11307–11313 DOI: 10.1021/jp045791w

Uptake of Acetic Acid on Thin Ammonium Nitrate Films as a Function of Temperature and Relative Humidity John E. Shilling and Margaret A. Tolbert pp 11314–11320 DOI: 10.1021/jp046135z

Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine Ewald Pauwels, Veronique Van Speybroeck, and Michel Waroquier pp 11321–11332 DOI: 10.1021/jp049251a Supporting Info

Atmospheric Chemistry of CF3CFHCF2OCF3 and CF3CFHCF2OCF2H:  Reaction with Cl Atoms and OH Radicals, Degradation Mechanism, and Global Warming Potentials T. J. Wallington and M. D. HurleyO. J. Nielsen and M. P. Sulbaek Andersen pp 11333–11338 DOI: 10.1021/jp046454q

Kinetics and Thermochemistry of the Reaction of 2-Chloroallyl Radicals with Molecular Oxygen Alexander A. Shestov and Vadim D. Knyazev pp 11339–11344 DOI: 10.1021/jp046380i Supporting Info

The Silicon Hydride Clusters Si3Hn (n ≤ 8) and Their Anions:  Structures, Thermochemistry, and Electron Affinities WenGuo Xu, JuCai Yang, and WenSheng Xiao pp 11345–11353 DOI: 10.1021/jp046987z

CF3CFHO versus CH3CH2O:  An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O2 Jonathan E. Stevens, Reem A. Jabo Khayat, Olga Radkevich, and Jessica Brown pp 11354–11361 DOI: 10.1021/jp0468509

Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions:  A DFT Study Pham-Cam Nam, Minh Tho Nguyen, and Asit K. Chandra pp 11362–11368 DOI: 10.1021/jp0467752

Vibrational Analysis of the Inelastic Neutron Scattering Spectrum of Tetramethylammonium Borohydride by Molecular Dynamics Simulations and Electronic Structure Calculations Juergen Eckert, Thomas D. Sewell, Joel D. Kress, Edward M. Kober, Lily L.Wang, and Glenn Olah pp 11369–11374 DOI: 10.1021/jp048479v

Theoretical Study of Stable Intermolecular Complexes of Furan with Hydrogen Halides Dong-Mei Huang and Yi-Bo WangLisa M. Visco and Fu-Ming Tao pp 11375–11380 DOI: 10.1021/jp047636n

Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons Iwona Anusiewicz, Joanna Berdys, Monika Sobczyk, Piotr Skurski, and Jack Simons pp 11381–11387 DOI: 10.1021/jp047389n

Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite:  An ab Initio Study T. Bucko, J. Hafner, and L. Benco pp 11388–11397 DOI: 10.1021/jp0471103

Conformation and Hydrogen Bonding Properties of an Aziridinyl Peptide:  X-ray Structure Analysis, Raman Spectroscopy and Theoretical Investigations Tanja Schirmeister, Alexander Breuning, Alexander Murso, Dietmar Stalke, Milena Mladenovic, Bernd Engels, Adriana Szeghalmi, Michael Schmitt, Wolfgang Kiefer, and Jürgen Popp pp 11398–11408 DOI: 10.1021/jp047026n Supporting Info

Structure and Properties of Fe4 with Different Coverage by C and CO G. L. Gutsev and M. D. MochenaC. W. Bauschlicher, Jr. pp 11409–11418 DOI: 10.1021/jp046635s

Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods Jie Song and Mark S. GordonCarol A. DeakyneWencui Zheng pp 11419–11432 DOI: 10.1021/jp0406013 Supporting Info

Exploration of C6H6 Potential Energy Surface:  A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers T. C. Dinadayalane, U. Deva Priyakumar, and G. Narahari Sastry pp 11433–11448 DOI: 10.1021/jp0467696 Supporting Info

Raman, Infrared, and Theoretical Studies of Fluorofullerene C60F20 Alexey A. Popov, Alexey A. Goryunkov, Ilya V. Goldt, Ivan E. Kareev, Igor V. Kuvychko, Wolf-Dietrich Hunnius, Konrad Seppelt, Steven H. Strauss, and Olga V. Boltalina pp 11449–11456 DOI: 10.1021/jp046214a

Computational Study of the Reactivity of N-Phenylacetamides in the Alkaline Hydrolysis Reaction Boris Galabov, Diana Cheshmedzhieva, Sonia Ilieva, and Boriana Hadjieva pp 11457–11462 DOI: 10.1021/jp046199+

Hydronium Ion Complex of 18-Crown-6:  Theory Confirms Three “Normal” Linear Hydrogen Bonds Michael Bühl, Ralf Ludwig, Rachel Schurhammer, and Georges Wipff pp 11463–11468 DOI: 10.1021/jp045879+ Supporting Info

Issue 52

A Fond Farewell p 11469 DOI: 10.1021/jp0406316

Photodissociation Dynamics of 1,3-Butadiene at 157 nm Xiaolan Mu, I-Chung Lu, Shih-Huang Lee, Xiuyan Wang, and Xueming Yang pp 11470–11476 DOI: 10.1021/jp047239c

Photoionization Dynamics of Glycine:  The First 10 Picoseconds Dorit Shemesh, Galina M. Chaban, and R. Benny Gerber pp 11477–11484 DOI: 10.1021/jp040331o

Frequency and Time-Resolved Triply Vibrationally Enhanced Four-Wave Mixing Spectroscopy Kent A. Meyer and John C. WrightDavid E. Thompson pp 11485–11493 DOI: 10.1021/jp046137j

Theoretical Studies of the Reductive C−S Bond Cleavage in Complexes of the Form [M(9S3)2]2+ (M = Re, Tc, and Ru; 9S3 = 1,4,7-Trithiacyclononane) Patrick Maurer, Alessandra Magistrato, and Ursula Rothlisberger pp 11494–11499 DOI: 10.1021/jp045615n Supporting Info

Metal Dihydride (MH2) and Dimer (M2H4) Structures in Solid Argon, Neon, and Hydrogen (M = Ca, Sr, and Ba):  Infrared Spectra and Theoretical Calculations Xuefeng Wang and Lester Andrews pp 11500–11510 DOI: 10.1021/jp046046m

Infrared Spectra of Magnesium Hydride Molecules, Complexes, and Solid Magnesium Dihydride Xuefeng Wang and Lester Andrews pp 11511–11520 DOI: 10.1021/jp046410h

Assignment of Electronic Transitions and Electron−Phonon Coupling of Er3+ Doped into Y2O3 Peter A. Tanner, Xianju Zhou, and Fengyi Liu pp 11521–11525 DOI: 10.1021/jp046217n

Unimolecular Dissociation of Formyl Radical, HCO → H + CO, Studied over 1−100 Bar Pressure Range Lev N. Krasnoperov and Evgeni N. ChesnokovHarald Stark and A. R. Ravishankara pp 11526–11536 DOI: 10.1021/jp0403994

Carbon Kinetic Isotope Effects in the Gas Phase Reactions of Light Alkanes and Ethene with the OH Radical at 296 ± 4 K Rebecca S. Anderson, Lin Huang, Richard Iannone, Alexandra E. Thompson, and Jochen Rudolph pp 11537–11544 DOI: 10.1021/jp0472008

Spectroscopic Studies of the Intermediates in the Conversion of 1,4,11,12-Tetrahydro-9,10-anthraquinone to 9,10-Anthraquinone by Reaction with Oxygen under Basic Conditions Saba M. Mattar, Abdul H. Emwas, and Larry A. Calhoun pp 11545–11553 DOI: 10.1021/jp040280v Supporting Info

Thermal Unimolecular Elimination of Water from tert-Butyl Alcohol:  Deuterium Kinetic Isotope Effects, Transition Structure, Reaction Path, and Mechanism Bansi L. Kalra and David K. LewisStephanie R. Singer, Anuradha S. Raghavan, and John E. BaldwinB. Andes Hess, Jr. pp 11554–11558 DOI: 10.1021/jp046020v Supporting Info

Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr Aerosol:  Evidence for Interface Chemistry S. W. Hunt, M. Roeselová, W. Wang, L. M. Wingen, E. M. Knipping, D. J. Tobias, D. Dabdub, and B. J. Finlayson-Pitts pp 11559–11572 DOI: 10.1021/jp0467346

Adsorption of Atmospherically Relevant Gases at the Air/Water Interface:  Free Energy Profiles of Aqueous Solvation of N2, O2, O3, OH, H2O, HO2, and H2O2 Robert Vácha, Petr Slavíek, Martin Mucha, Barbara J. Finlayson-Pitts, and Pavel Jungwirth pp 11573–11579 DOI: 10.1021/jp046268k

UV Resonance Raman Spectra and Molecular Orbital Calculations of Salicylic and Phthalic Acids Complexed to Al3+ in Solution and on Mineral Surfaces Chad C. Trout and James D. Kubicki pp 11580–11590 DOI: 10.1021/jp036598p

Oxyhalogen−Sulfur Chemistry:  Kinetics and Mechanism of Oxidation of Guanylthiourea by Acidified Bromate1 Edward Chikwana, Adenike Otoikhian, and Reuben H. Simoyi pp 11591–11599 DOI: 10.1021/jp045897r

Deliquescence and Crystallization of Ammonium Sulfate Particles Internally Mixed with Water-Soluble Organic Compounds Matthew T. Parsons, Daniel A. Knopf, and Allan K. Bertram pp 11600–11608 DOI: 10.1021/jp0462862

Sonochemical Efficiency during Single-Bubble Cavitation in Water Shinobu Koda, Kazuya Tanaka, Hiroki Sakamoto, Tatsuro Matsuoka, and Hiroyasu Nomura pp 11609–11612 DOI: 10.1021/jp0461908

Muonium Formation as a Probe of Radiation Chemistry in Sub- and Supercritical Carbon Dioxide Khashayar Ghandi, Michael D. Bridges, Donald J. Arseneau, and Donald G. Fleming pp 11613–11625 DOI: 10.1021/jp046166u

Kinetics of Surface-Bound Benzo[a]pyrene and Ozone on Solid Organic and Salt Aerosols Nana-Owusua A. Kwamena, Joel A. Thornton, and Jonathan P. D. Abbatt pp 11626–11634 DOI: 10.1021/jp046161x

Mechanisms and Kinetics of Acetaldehyde Reaction in Supercritical Water:  Noncatalytic Disproportionation, Condensation, and Decarbonylation Yasuharu Nagai, Saiko Morooka, Nobuyuki Matubayasi, and Masaru Nakahara pp 11635–11643 DOI: 10.1021/jp046117h

Ab Initio/RRKM Study of the O(1D) + NH3 Reaction:  Prediction of Product Branching Ratios Ling Wang, Alexander M. Mebel, Xueming Yang, and Xiuyan Wang pp 11644–11650 DOI: 10.1021/jp0458452

Unimolecular Decomposition of β-Hydroxyethylperoxy Radicals in the HO•-Initiated Oxidation of Ethene:  A Theoretical Study Santiago Olivella and Albert Solé pp 11651–11663 DOI: 10.1021/jp045944f Supporting Info

Molecular Applications of a State-Specific Multireference Coupled Electron-Pair Approximation (SS-MRCEPA)-like Method Sudip ChattopadhyayUttam Sinha Mahapatra pp 11664–11678 DOI: 10.1021/jp048638a

Molecular Prototypes for Simple SiO2 Potentials A. R. Al-Derzi, M. G. Cory, K. Runge, and S. B. Trickey pp 11679–11683 DOI: 10.1021/jp047666q

Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations José R. B. Gomes and Manuel A. V. Ribeiro da Silva pp 11684–11690 DOI: 10.1021/jp046993v

On the Delocalization of Electrons in Atoms and Molecules Robert L. Fulton pp 11691–11702 DOI: 10.1021/jp0479825

Conformational Effects on Glycine Ionization Energies and Dyson Orbitals Bárbara Herrera, O. Dolgounitcheva, V. G. Zakrzewski, Alejandro Toro-Labbé, and J. V. Ortiz pp 11703–11708 DOI: 10.1021/jp040307a

Density Functional Theory Studies on Transimination of Vitamin B6 Analogues through Geminal Diamine Formation Antoni Salvà, Josefa Donoso, Juan Frau, and Francisco Muñoz pp 11709–11714 DOI: 10.1021/jp047258m

Formation of the cyclo-Pentazolate N5- Anion by High-Energy Dissociation of Phenylpentazole Anions Leonid Belau, Yehuda Haas, and Shmuel Zilberg pp 11715–11720 DOI: 10.1021/jp0469057

Tri-s-triazine and Its Nitrogen Isoelectronic Equivalents:  An ab Initio Study Wenxu Zheng, Ning-Bew Wong, Wai-Kee Li, and Anmin Tian pp 11721–11727 DOI: 10.1021/jp046909b

Visualizing Degrees of Aromaticity for Different Barbaralane Systems Barbara Kirchner and Daniel Sebastiani pp 11728–11732 DOI: 10.1021/jp0467705

D5h C50 Fullerene:  A Building Block for Oligomers and Solids? Lyuben Zhechkov, Thomas Heine, and Gotthard Seifert pp 11733–11739 DOI: 10.1021/jp046318l

Conformational Preferences in the Transition States and Tetrahedral Intermediates of Transacylations. Relationships to Enzyme-Bound Conformations of Phosphonate Inhibitors of Lipases and Esterases Yu Takano and K. N. Houk pp 11740–11751 DOI: 10.1021/jp045889a Supporting Info

Chiroptical Properties of Some Monoazapentahelicenes France Lebon, Giovanna Longhi, Fabrizio Gangemi, Sergio Abbate, Jan Priess, Markus Juza, Cristina Bazzini, Tullio Caronna, and Andrea Mele pp 11752–11761 DOI: 10.1021/jp0456537 Supporting Info

Predicted Signs of One-Bond Spin−Spin Coupling Constants (1hJH-Y) across X−H−Y Hydrogen Bonds for Complexes with Y = 15N, 17O, and 19F Janet E. Del Bene and José Elguero pp 11762–11767 DOI: 10.1021/jp040544d

Structure of Solvated Fe(CO)5:  A Concerted XAFS, FTIR, and DFT Study of Solvation in Fluorinated Arenes Taewoo Lee, Emma Welch, and Christoph G. Rose-Petruck pp 11768–11778 DOI: 10.1021/jp047504u

Orientation Dependence of the Reaction of K + CH3Cl Robert G. A. R. Maclagan pp 11779–11782 DOI: 10.1021/jp0462759

Dependence of Calculated NMR Proton Chemical Shifts on Electron Density Properties in Proton-Transfer Processes on Short Strong Hydrogen Bonds Luis F. Pacios and Pedro C. Gómez pp 11783–11792 DOI: 10.1021/jp0466892

Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 1. Interpretation of Tunneling Kinetic Isotopic Effects Philip M. Kiefer and James T. Hynes pp 11793–11808 DOI: 10.1021/jp040497p

Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 2. Comparison with an Electronically Diabatic Description Philip M. Kiefer and James T. Hynes pp 11809–11818 DOI: 10.1021/jp040498h

Understanding the Effects of Concentration on the Solvation Structure of Ca2+ in Aqueous Solution. II:  Insights into Longer Range Order from Neutron Diffraction Isotope Substitution Yaspal S. Badyal, Adrian C. Barnes, Gabriel J. Cuello, and John M. Simonson pp 11819–11827 DOI: 10.1021/jp046476c Supporting Info

Theoretical Study on the Structures and Stability of SiC3P Isomers Hui-ling Liu, Xu-ri Huang, Guang-hui Chen, Yi-hong Ding, and Chia-chung Sun pp 11828–11837 DOI: 10.1021/jp046348o Supporting Info

Behavior of the Local Reactivity Descriptors during Complexation:  A Case Study of BXX‘X‘ ‘NH3 (X, X‘, X‘‘ = H, F) Akhilesh Tanwar and Sourav Pal pp 11838–11845 DOI: 10.1021/jp045924d Supporting Info

1:2 Formic Acid/Acetylene Complexes:  Ab Initio and Matrix Isolation Studies of Weakly Interacting Systems Elsa Sánchez-García, Lisa George, Luis A. Montero, and Wolfram Sander pp 11846–11854 DOI: 10.1021/jp0485082

Comment on “Qualitative Characterization of the P−C Bonds in Ylides of Phosphorus” Robert L. Fulton pp 11855–11856 DOI: 10.1021/jp047981c