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)