Journal of Physical Chemistry A, 2003, V 107, N 43, October 30.

ARTICLES

DYNAMICS AND RELAXATION 
 
Kinetic Model for Determination of Reaction and Polarization
Dynamics from Chemically Induced Electron Spin Polarized
Electron Spin Resonance Spectra
Frank J. Adrian
pp 9045 - 9050; 
 
 
Vibrational Mode Coupling to Ultrafast Electron Transfer in 
[(CN)5OsCNRu(NH3)5]- Studied by Femtosecond Infrared Spectroscopy
Alexei V. Tivanski, Chengfei Wang, and Gilbert C. Walker
pp 9051 - 9058; 
 
Semiclassical Theory of Vibrational Energy Relaxation
in the Condensed Phase
Qiang Shi and Eitan Geva
pp 9059 - 9069;  
 
Vibrational Energy Relaxation in Liquid Oxygen from a 
Semiclassical Molecular Dynamics Simulation
Qiang Shi and Eitan Geva
pp 9070 - 9078; 
 
 
Photochemical Isomerization of Colchicine and Thiocolchicine
Laura Bussotti, Ivo Cacelli, Maurizio D'Auria, Paolo Foggi, 
Giordano Lesma, Alessandra Silvani, and Vincenzo Villani
pp 9079 - 9085; 
 
Electron Paramagnetic Resonance Line Shifts and Line Shape 
Changes Due to Spin Exchange between Nitroxide Free 
Radicals in Liquids. 3. Extension to Five Hyperfine Lines. 
Additional Line Shifts Due to Re-encounters
Barney L. Bales, Miroslav Peric, and Ileana Dragutan
pp 9086 - 9098; 
 
 
Solvation of Yttrium with Ammonia: An Experimental
and Theoretical Study
Benoit Simard, David M. Rayner, Emmanuel Benichou,
Norma Mireles, Francisco J. Tenorio, and Ana Martinez
pp 9099 - 9104; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS  
 
Absolute Resonance Raman Intensity Analysis of Isopropyl 
Nitrate in the Condensed Phase
Ryan P. McLaughlin, Bethany P. Nyholm, and Philip J. Reid
pp 9105 - 9112; 
 
Multidimensional Infrared Signatures of Intramolecular
Hydrogen Bonding in Malonaldehyde
Tomoyuki Hayashi and Shaul Mukamel
pp 9113 - 9131; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY  
 
Wide-Temperature-Range Kinetics of the Reactions of 
Cu with Cl2 and N2O and of CuCl with Cl2
Biljana Cosic, David P. Belyung, Jasmina Hranisavljevic, 
and Arthur Fontijn
pp 9132 - 9136; 
 
 
Determination of the Rate Constant for the Radical-Radical 
Reaction CN(X2+) + OH(X2) at 292 K
Brian K. Decker and R. Glen Macdonald
pp 9137 - 9146; 
 
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY  
 
Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, 
Transition State Geometry, and Activation 
Energy for Radical Reactions
Mark Saeys, Marie-Francoise Reyniers, Guy B. Marin, 
Veronique Van Speybroeck, and Michel Waroquier
pp 9147 - 9159; 
 
 
Manifestations of Symmetry Breaking in Self-consistent 
Field Electronic Structure Calculations
Barry D. Dunietz and Martin Head-Gordon
pp 9160 - 9167; 
 
Ab Initio Characterization of ClNO3 Isomers
Antonija Lesar, Saa Prebil, and Milan Hodoek
pp 9168 - 9174; 
 
 
Quantifying the Role of Water in Protein-Carbohydrate 
Interactions
Sarah M. Tschampel and Robert J. Woods
pp 9175 - 9181; 
 
 
The S-H Bond Dissociation Enthalpies and Acidities of 
Para and Meta Substituted Thiophenols: A Quantum Chemical Study
Asit K. Chandra, Pham-Cam Nam, and Minh Tho Nguyen
pp 9182 - 9188;
 
Gas-Phase Reactions between Silane and Ammonia: 
A Theoretical Study
Shao-Wen Hu, Yi Wang, Xiang-Yun Wang, Ti-Wei Chu, 
and Xin-Qi Liu
pp 9189 - 9196; 
 
Solvent Effects on the Energetics of the Phenol O-H Bond: 
Differential Solvation of Phenol and Phenoxy Radical 
in Benzene and Acetonitrile
R. C. Guedes, Kaline Coutinho, B. J. Costa Cabral, 
Sylvio Canuto, C. F. Correia, R. M. Borges dos Santos, 
and J. A. Martinho Simoes
pp 9197 - 9207; 
 
Conformational Analysis of Glutathione in Aqueous 
Solution with Molecular Dynamics
Outi Lampela, Andre H. Juffer, and Arvi Rauk
pp 9208 - 9220; 
 
Hydrogen Atom Addition to Cytosine, 1-Methylcytosine, 
and Cytosine-Water Complexes. A Computational 
Study of a Mechanistic Dichotomy
Frantiek Tureek and Chunxiang Yao
pp 9221 - 9231; 
 
Bifurcated Hydrogen Bonds in Crystal Structures 
of New Phosphorochromone Derivatives
Agnieszka J. Rybarczyk-Pirek, Sawomir J. Grabowski, 
and Jolanta Nawrot-Modranka
pp 9232 - 9239;  

GENERAL PHYSICAL CHEMISTRY  
 
Radical Yields in the Radiolysis of Branched Hydrocarbons: 
Tertiary C-H Bond Rupture in 2,3-Dimethylbutane, 
2,4-Dimethylpentane, and 3-Ethylpentane
Robert H. Schuler and Laszlo Wojnarovits
pp 9240 - 9247; 
 

COMMENTS

 
Comment on "Kinetics of a Diels-Alder Reaction of Maleic 
Anhydride and Isoprene in Supercritical CO2"
G. C. Alexander and M. E. Paulaitis
pp 9248 - 9248; 
 
 
Reply to Comment on "Kinetics of a Diels-Alder Reaction 
of Maleic Anhydride and Isoprene in Supercritical CO2"
Evgeni M. Glebov, Larisa G. Krishtopa, Victor Stepanov, 
and Lev N. Krasnoperov
pp 9249 - 9249; 
 
 
Comment on "Rationalizing the Strength of Hydrogen-Bonded 
Complexes. Ab Initio HF and DFT Studies"
Hans-Jorg Schneider
pp 9250 - 9250; 
 
 
Reply to Comment on "Rationalizing the Strength of 
Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies"
Oleg Lukin and Jerzy Leszczynski
pp 9251 - 9252;