Journal of Physical Chemistry, 2002, V 106, N 47, November 28.
ARTICLES
DYNAMICS AND RELAXATION
Photodissociation of Acetaldehyde, CH3CHO CH4 + CO: Direct ab Initio Dynamics
Study
Yuzuru Kurosaki and Keiichi Yokoyama
pp 11415 - 11421;
Water-Induced Quenching of Salicylic Anion Fluorescence
Hem C. Joshi, Cees Gooijer, and Gert van der Zwan
pp 11422 - 11430;
Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band
Gap Semiconductors
Martin J. Paterson, Lluis Blancafort, Sarah Wilsey, and Michael A. Robb
pp 11431 - 11439;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Interactions between Molecular Hydrogen and Alkali Halide Ion-Pairs in Neon
Matrices
Ray L. Sweany, Lan Vuong, and James Bishara
pp 11440 - 11445;
Density Functional Analysis of Anharmonic Contributions to Adenine Matrix
Isolation Spectra
Simon E. Lappi, William Collier, and Stefan Franzen
pp 11446 - 11455;
Ammonia Activation by Early Transition Metal Atoms (Sc, Ti, and V). Matrix
Isolation Infrared Spectroscopic and Density Functional Theory Studies
Mohua Chen, Hao Lu, Jian Dong, Lei Miao, and Mingfei Zhou
pp 11456 - 11464;
Dehydrogenation of Simple Hydrocarbons on Platinum Cluster Ions
Tetsu Hanmura, Masahiko Ichihashi, and Tamotsu Kondow
pp 11465 - 11469;
One- and Two-Photon Spectroscopy of Donor-Acceptor-Donor Distyrylbenzene
Derivatives: Effect of Cyano Substitution and Distortion from Planarity
Stephanie J. K. Pond, Mariacristina Rumi, Michael D. Levin, Timothy C. Parker,
David Beljonne, Michael W. Day, Jean-Luc Bredas, Seth R. Marder, and Joseph W.
Perry
pp 11470 - 11480;
Structural and Conformational Properties of 2-Propenylphosphine (Allylphosphine)
as Studied by Microwave Spectroscopy Supplemented by Quantum Chemical
Calculations
Harald Mllendal, Jean Demaison, and Jean-Claude Guillemin
pp 11481 - 11487;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Temperature Dependence of the Acid Dissociation Constant of the Hydroxyl Radical
G. A. Poskrebyshev, P. Neta, and R. E. Huie
pp 11488 - 11491;
Formation and Atmospheric Reactions of 4,5-Dihydro-2-methylfuran
Pilar Martin, Ernesto C. Tuazon, Sara M. Aschmann, Janet Arey, and Roger
Atkinson
pp 11492 - 11501;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
Thermochemical Properties for Small Halogenated Molecules Calculated by the
Infinite Basis Extrapolation Method
Yannis G. Lazarou, Vassileios C. Papadimitriou, Alexandros V. Prosmitis, and
Panos Papagiannakopoulos
pp 11502 - 11517;
Hydrogen Bonding of Phenols or Their Radical Cations with Water or Ammonia:
Substituent Effects and the Influence on Phenol Oxidation
Yong Feng, Lei Liu, Ying Fang, and Qing-Xiang Guo
pp 11518 - 11525;
Theoretical Study on the Aromaticity of Benzenes Annelated to Small Rings
Shogo Sakai
pp 11526 - 11532;
The Bonding Nature of Some Simple Sigmatropic Transition States from the
Topological Analysis of the Electron Localization Function
Eduardo Chamorro, Juan C. Santos, Badhin Gomez, Renato Contreras, and Patricio
Fuentealba
pp 11533 - 11539;
Stacked Structure of the Glycine Dimer Is More Stable than the Cyclic Planar
Geometry with Two O-H···O Hydrogen Bonds: Concerted Action of Empirical, High-
Level Nonempirical ab Initio, and Experimental Studies
Jana Chocholouova, Jaroslav Vacek, Friedrich Huisken, Olav Werhahn, and Pavel Hobza
pp 11540 - 11549;
A Quantitative Structure-Property Relationship Analysis of logP for
Disubstituted Benzenes
Jian-Wei Zou, Wen-Na Zhao, Zhi-Cai Shang, Mei-Lan Huang, Ming Guo, and Qing-Sen
Yu
pp 11550 - 11557;
The Gas-Phase Reaction of Silylene with Acetaldehyde. 2. Theoretical
Calculations of Isotope Effects for SiH2 versus SiD2 Addition
Rosa Becerra, J. Pat Cannady, and Robin Walsh
pp 11558 - 11564;
Activities of -COOH vs -COOH in N-Phosphoryl Amino Acids: A Theoretical Study
Zhong-Zhou Chen, Yan-Mei Li, Jing Ma, Bo Tan, Satoshi Inagaki, and Yu-Fen Zhao
pp 11565 - 11569;
Reactions of 2-Propanol with Cu+ in the Gas Phase: A Density Functional Theory Study
Mu-Jeng Cheng, Ching-Han Hu, and Chen-Sheng Yeh
pp 11570 - 11580;
One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab
Initio Electronic Structure Theory
Eric J. Bylaska, David A. Dixon, Andrew R. Felmy, and Paul G. Tratnyek
pp 11581 - 11593;
Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with
Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122-] (A
= B, Al, and Ga)
Oleg P. Charkin, Nina M. Klimenko, Damian Moran, Alexander M. Mebel, Dmitry O.
Charkin, and Paul v. R. Schleyer
pp 11594 - 11602;
Computational Study of the Reactions of H Atoms with Chlorinated Alkanes.
Isodesmic Reactions for Transition States
Vadim D. Knyazev
pp 11603 - 11615;
Comparative Study of Identity Proton-Transfer Reactions between Simple Atoms or
Groups by VB Methods
Wei Wu, Sason Shaik, and William H. Saunders, Jr.
pp 11616 - 11622;
Unimolecular Dissociation of Formyl Halides HXCO CO + HX (X= F, Cl): An Ab
Initio Direct Classical Trajectory Study
Smriti Anand and H. Bernhard Schlegel
pp 11623 - 11629;
Energetics of Concerted Two-Electron Transfer and Metal-Metal Bond Cleavage in
Phosphido-Bridged Molybdenum and Tungsten Carbonyl Complexes
Darrell Uhrhammer and Franklin A. Schultz
pp 11630 - 11636;
Density Functional Theory Study of Alkali Metal-Noble Metal Diatomic Molecules
G. S.-M. Tong and A. S.-C. Cheung
pp 11637 - 11643;
Effect of the Silyl Substitution on Structure and Vibrational Spectra of
Hydrogen-Bonded Networks in Dimers, Cyclic Trimers, and Tetramers
Igor S. Ignatyev, F. Partal, and J. J. Lopez Gonzalez
pp 11644 - 11652;
Isomers of Protonated Octane, C8H19+
Christa Seitz and Allan L. L. East
pp 11653 - 11662;
C-H···O and O-H···O Hydrogen Bonding in Formic Acid Dimer Structures: A QM/MM
Study Confirms the Common Origin of Their Different Spectroscopic Behavior
Weili Qian and Samuel Krimm
pp 11663 - 11671;
Bridged and Open Carbocation Structures as a Function of the Correlation Level
in ab Initio Calculations: The 4-Methyl-2-pentyl Cation
Dan Frcaiu, Povilas Lukinskas, and Sudhakar V. Pamidighantam
pp 11672 - 11675;
GENERAL PHYSICAL CHEMISTRY
Chemical Wave Packet Propagation, Reflection, and Spreading
Lingfa Yang and Irving R. Epstein
pp 11676 - 11682;