Journal of Physical Chemistry, 2003, V 107, N 19, May 15.


LETTERS

New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux Jin Yong Lee, Byung Jin Mhin, and Kwang S. Kim pp 3577 - 3579;
FEATURE ARTICLE

Exposing Solvent's Roles in Electron Transfer Reactions: Tunneling Pathway and Solvation M. B. Zimmt and D. H. Waldeck pp 3580 - 3597;
ARTICLES
DYNAMICS AND RELAXATION
Connection between Proton Abnormal Conductivity in Water and Dielectric Relaxation Time Boiko Cohen and Dan Huppert pp 3598 - 3605; Femtosecond Photolysis of HOCl(aq): Dissipation of Fragment Kinetic Energy D. Madsen, C. L. Thomsen, J. Aa. Poulsen, S. J. Knak Jensen, J. Thgersen, S. R. Keiding, and E. B. Krissinel pp 3606 - 3611; Oligo(Cyclohexylidene)s and Oligo(Cyclohexyl)s as Bridge s for Photoinduced Intramolecular Charge Separation and Recombination Wibren D. Oosterbaan, Carola Koper, Thijs W. Braam, Frans J. Hoogesteger, Jacob J. Piet, Bart A. J. Jansen, Cornelis A. van Walree, H. Johan van Ramesdonk, Marijn Goes, Jan W. Verhoeven, Wouter Schuddeboom, John M. Warman, and Leonardus W. Jenneskens pp 3612 - 3624; Kinetics of Isomerization via Photoinduced Electron Transfer. I. Spectral Analysis and Structural Reorganization of Hexamethyl Dewar Benzene Exciplexes Susanne Kiau, Guanghua Liu, Deepak Shukla, Joseph P. Dinnocenzo, Ralph H. Young, and Samir Farid pp 3625 - 3632; A Mechanical Force Accompanies Fluorescence Resonance Energy Transfer (FRET) Adam E. Cohen and Shaul Mukamel pp 3633 - 3638; Direct Measurement of Singlet-Triplet Splitting within Rodlike Photogenerated Radical Ion Pairs Using Magnetic Field Effects: Estimation of the Electronic Coupling for Charge Recombination Emily A. Weiss, Mark A. Ratner, and Michael R. Wasielewski pp 3639 - 3647;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Effect of Moisture on the Field Dependence of Mobility for Gas-Phase Ions of Organophosphorus Compounds at Atmospheric Pressure with Field Asymmetric Ion Mobility Spectrometry N. Krylova, E. Krylov, G. A. Eiceman, and J. A. Stone pp 3648 - 3654; Photoisomerization and Tunneling Isomerization of Tetrachlorohydroquinone in a Low-Temperature Argon Matrix Nobuyuki Akai, Satoshi Kudoh, and Munetaka Nakata pp 3655 - 3659; Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20 ) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations Thomas M. Halasinski, Jennifer L. Weisman, Richard Ruiterkamp, Timothy J. Lee, Farid Salama, and Martin Head-Gordon pp 3660 - 3669; Contrasting Behaviors of Metal Fullerides C60Rhx and C60Mx (M = La, Y) in the Metallofullerene Formation by Laser Ablation Qingyu Kong, Jun Zhuang, Jiong Xu, Yifeng Shen, Yufen Li, Li Zhao, and Ruifang Cai pp 3670 - 3677; NH Stretching Vibrations of Jet-Cooled Aniline and Its Derivatives in the Neutral and Cationic Ground States Masahiro Honda, Asuka Fujii, Eiji Fujimaki, Takayuki Ebata, and Naohiko Mikami pp 3678 - 3686; Hydration of Alkylammonium Ions in the Gas Phase John J. Gilligan, Frederick W. Lampe, Viet Q. Nguyen, Nancy E. Vieira, and Alfred L. Yergey pp 3687 - 3691; Electron Spin-Echo Envelope Modulation Induced by Slow Intramolecular Motion Leonid V. Kulik, Igor A. Grigor'ev, Evgenii S. Salnikov, Sergei A. Dzuba, and Yuri D. Tsvetkov pp 3692 - 3695;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Kinetics and Thermochemistry for the Gas-Phase Keto-Enol Tautomerism of Phenol 2,4-Cyclohexadienone Li Zhu and Joseph W. Bozzelli pp 3696 - 3703; A Laser Flash Photolysis Study of Diphenylphosphoryl Azide. Kinetics of Singlet and Triplet Nitrene Processes Gamal A. Gohar and Matthew S. Platz pp 3704 - 3707; Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociation Reactions of Interest in Organometallic Vapor-Phase Epitaxy (OMVPE) B. H. Cardelino, C. E. Moore, C. A. Cardelino, S. D. McCall, D. O. Frazier, and K. J. Bachmann pp 3708 - 3718; Time-Resolved Fluorescence Study on Liquid Oligo(ethylene oxide)s: Coumarin 153 in Poly(ethylene glycol)s and Crown Ethers Hideaki Shirota and Hiroshi Segawa pp 3719 - 3727; The Reaction of HCCO + O2: Experimental Evidence of Prompt CO2 by Time-Resolved Fourier Transform Spectroscopy David L. Osborn pp 3728 - 3732; Absolute Reaction Rates of Chlorine Atoms with CF3CH2OH, CHF2CH2OH, and CH2FCH2OH V. C. Papadimitriou, A. V. Prosmitis, Y. G. Lazarou, and P. Papagiannakopoulos pp 3733 - 3740; Influence of Superfluidity on Recombination Reactions of H + T HT and T + T T2 in 3He-4He Quantum Media under Saturated Vapor Pressure at 1.6 K Yasuyuki Aratono, Kazunari Iguchi, Kenji Okuno, and Takayuki Kumada pp 3741 - 3746; Kinetic Study of the Recombination Reaction of Gas Phase Pd(a1S0) with O2 from 294 to 523 K Mark L. Campbell and John M. C. Plane pp 3747 - 3751; A Theoretical Study on the Kinetics of Hydrogen ion Reactions of Methyl or Hydroxyl Radicals with Hydrogen Sulfide S. Hosein Mousavipour, Mohammad A. Namdar-Ghanbari, and Lila Sadeghian pp 3752 - 3758; Intramolecular Charge-Transfer Dynamics in p-Dimethylaminobenzonitrile·Acetonitrile Clusters. A New Twist Hiroyuki Saigusa, Eijiro Iwase, and Masashi Nishimura pp 3759 - 3763; Spectroscopy of Hydrothermal Reactions. 24. Kinetics of Alkyl Azide Decomposition Channels and N3- Behavior in Water above 200 C at 275 Bar Davide Miksa and Thomas B. Brill pp 3764 - 3768; Steady-State Distributions of O2 and OH in the High Atmosphere and Implications in the Ozone Chemistry A. J. C. Varandas pp 3769 - 3777; Thermochemical and Kinetic Analysis of the Formyl Methyl Radical + O2 Reaction System Jongwoo Lee and Joseph W. Bozzelli pp 3778 - 3791;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
Information Theoretic Approach to Fluctuations and Electron Flows between Molecular Fragments Roman F. Nalewajski pp 3792 - 3802; ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems Adri C. T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, and William A. Goddard, III pp 3803 - 3811; Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1-4) Koichi Mogi, Yoshiko Sakai, Takaaki Sonoda, Qiang Xu, and Yoshie Souma pp 3812 - 3821; Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions A. Toniolo, G. Granucci, and Todd J. Marti'nez pp 3822 - 3830; Chemical Reactivity in the {N, NS, v(r)} Space Junia Melin, F. Aparicio, M. Galva'n, P. Fuentealba, and R. Contreras pp 3831 - 3835; Ab Initio Studies of ClOx Radical Reactions: V. Evidence for a New Path in the Cl + ClOOCl Reaction R. S. Zhu and M. C. Lin pp 3836 - 3840; Ab Initio Studies of ClOx Reactions: VI. Theoretical Prediction of Total Rate Constant and Product Branching Probabilities for the HO2 + ClO Reaction Z. F. Xu, R. S. Zhu, and M. C. Lin pp 3841 - 3850; Large Phosphorus Hyperfine Coupling as a Sensitive Tool for Studying Molecular Dynamics: ESR and Molecular Mechanics Studies of Ring Interconversion in the cis-2,5-Diphosphoryl-2,5-dimethyl-pyrrolidinoxyl Radical Antal Rockenbauer, Anouk Gaudel-Siri, Didier Siri, Yves Berchadsky, Franc,ois Le Moigne, Gilles Olive, and Paul Tordo pp 3851 - 3857; Time-Resolved Resonance Raman Study of Triplet Arylnitrenes and Their Dimerization Reaction Shing Yau Ong, Pik Ying Chan, Peizhi Zhu, King Hung Leung, and David Lee Phillips pp 3858 - 3865; 7Li Solid-State Nuclear Magnetic Resonance as a Probe of Lithium Species in Microporous Carbon Anodes Sophia E. Hayes, Ronald A. Guidotti, William R. Even, Jr., Paula J. Hughes, and Hellmut Eckert pp 3866 - 3876; Model Valence-Bond Studies of Aspects of Electron Conduction along a Linear Chain of Lithium Atoms Richard D. Harcourt and Michelle L. Styles pp 3877 - 3883; Theoretical Investigation of the Kinetics for the Reactions of Atomic Hydrogen with GeH(4-n)Cln (n = 0, 1, 2, 3) Qingzhu Zhang, Yueshu Gu, and Shaokun Wang pp 3884 - 3890; Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies A. J. Lopes Jesus, Ma'rio T. S. Rosado, M. Lui'sa P. Leita~o, and Jose' S. Redinha pp 3891 - 3897; Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3 Benjamin J. Lynch and Donald G. Truhlar pp 3898 - 3906; Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Acetonitrile: I. Accurate Molecular Properties in the Gas Phase and Susceptibilities of the Liquid in Onsager's Reaction-Field Model H. Reis, M. G. Papadopoulos, and A. Avramopoulos pp 3907 - 3917; N-H··· nteractions in Indole···Benzene-h6,d6 and Indole ···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations Julian Braun, Hans Ju"rgen Neusser, and Pavel Hobza pp 3918 - 3924; Catalytic Model Reactions for the HCN Isomerization. I. Theoretical Characterization of Some Water-Catalyzed Mechanisms Fabrice Gardebien and Alain Sevin pp 3925 - 3934; Catalytic Model Reactions for the HCN Isomerization. II. Theoretical Investigation of an Anionic Pathway Fabrice Gardebien and Alain Sevin pp 3935 - 3941; Large Off-Diagonal Contribution to the Second-Order Optical Nonlinearities of -Shaped Molecules Mingli Yang and Benoi^t Champagne pp 3942 - 3951; Influence of Stacking Interactions on NMR Chemical Shielding Tensors in Benzene and Formamide Homodimers as Studied by HF, DFT and MP2 Calculations Ji i' Czernek pp 3952 - 3959; Flexible Molecular Model of Methanol for a Molecular Dynamics Study of Liquid and Supercritical Conditions Tetsuo Honma, Chee Chin Liew, Hiroshi Inomata, and Kunio Arai pp 3960 - 3965; Determination of Long-Range 13C-13C Dipolar Couplings Using a 13C Labeled Liquid Crystal Chibing Tan and B. M. Fung pp 3966 - 3969; Charge Hopping in Molecular Wires as a Sequence of Electron-Transfer Reactions Yuri A. Berlin, Geoffrey R. Hutchison, Pawel Rempala, Mark A. Ratner, and Josef Michl pp 3970 - 3980; Ab Initio Prediction of the Potential Energy Surface and Vibrational-Rotational Energy Levels of X2A' BeOH Jacek Koput and Kirk A. Peterson pp 3981 - 3986;
GENERAL PHYSICAL CHEMISTRY
An Extension of the Hammond Postulate. Structural Effects on the Classification of Chemical Reactions Felipe A. Bulat and Alejandro Toro-Labbe' pp 3987 - 3994; Spectroscopically Probing Microscopic Solvent Properties of Room-Temperature Ionic Liquids with the Addition of Carbon Dioxide Jie Lu, Charles L. Liotta, and Charles A. Eckert pp 3995 - 4000; Attempts To Observe Spin Catalysis by Paramagnetic Particles in the Photolysis of 7-Silanorbornadiene in Solution Olga S. Volkova, Marc B. Taraban, Victor F. Plyusnin, Tatyana V. Leshina, Michael P. Egorov, and Oleg M. Nefedov pp 4001 - 4005;
COMMENTS

Reduced Mass in the One-Dimensional Treatment of Tunneling Donald G. Truhlar and Bruce C. Garrett pp 4006 - 4007; (Comment)
ADDITIONS AND CORRECTIONS

Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems Gae'tan Weck, Anne Milet, Robert Moszynski, and Elise Kochanski: pp 4008 - 4008; (Addition/Correction)