Journal of Physical Chemistry, 2002, V. 106, N 50, December 19.

LETTERS


Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy
Rossend Rey, Klaus B. Miller, and James T. Hynes
pp 11993 - 11996;  

Coherent Vibrational Motion during the Excited-State Intramolecular Proton 
Transfer Reaction in o-Hydroxyacetophenone
Charlene Su, Jui-Ying Lin, Re-Ming R. Hsieh, and Po-Yuan Cheng
pp 11997 - 12001; 

ARTICLES

DYNAMICS AND RELAXATION

Predissociation and Vibrational Relaxation in the B State of I2 in a Kr Matrix
M. Gu"hr, M. Bargheer, P. Dietrich, and N. Schwentner
pp 12002 - 12011; 

Hydrogen Bond Dissociation and Reformation in Methanol Oligomers Following 
Hydroxyl Stretch Relaxation
K. J. Gaffney, Paul H. Davis, I. R. Piletic, Nancy E. Levinger, and M. D. Fayer
pp 12012 - 12023; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

Estimation of the Vibrational Contribution to the Entropy Change Associated with 
the Low- to High-Spin Transition in Fe(phen)2(NCS)2 Complexes: Results Obtained 
by IR and Raman Spectroscopy and DFT Calculations
G. Brehm, M. Reiher, and S. Schneider
pp 12024 - 12034; 

Structure and Vibrational Modes of the Cyanovinyl Radical: A Study by Time-
Resolved Fourier Transform IR Emission Spectroscopy
Laura Letendre and Hai-Lung Dai
pp 12035 - 12040; 

Stimulated Raman Scattering of Liquid Water under the Strong Focusing Condition: 
Analysis of Local Hydration Network Environments in Dilute Ethanol Solutions
Hiroharu Yui, Ken-ichiro Kanoh, Hideyuki Fujiwara, and Tsuguo Sawada
pp 12041 - 12044; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

Reaction Kinetics of NO2 with Resorcinol and 2,7-Naphthalenediol in the Aqueous 
Phase at Different pH
Lukas Gutzwiller, Christian George, Elfriede Ro"ssler, and Markus Ammann
pp 12045 - 12050; ( 

Relative Proton Affinities from Kinetic Energy Release Distributions for 
Dissociation of Proton-Bound Dimers
John J. Hache, Julia Laskin, and Jean H. Futrell
pp 12051 - 12057; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

Rotational Isomers of 1-Methoxynaphthalene: A Combined Study by Ultraviolet 
Laser Spectroscopy in a Supersonic Jet and ab Initio Theoretical Calculation
K. K. Mahato, A. Das, A. N. Panda, Tapas Chakraborty, and N. Sathyamurthy
pp 12058 - 12063; 

Ab Initio Prediction of the Equilibrium Structure and Vibrational-Rotational 
Energy Levels of Fluorofulminate
Jacek Koput
pp 12064 - 12066; 

Equilibrium Structure and Vibrational-Rotational Energy Levels of the X2A' 
SiOH/HSiO Radical System
Jacek Koput
pp 12067 - 12071; 

Activation of Methane by Neutral Transition Metal Oxides (ScO, NiO, and PdO): 
A Theoretical Study
Der-Yan Hwang and Alexander M. Mebel
pp 12072 - 12083; 

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 12084 - 12094; 

A Comprehensive Computational Study of N2H+-X (X = He, Ne, Ar, Kr, Xe,
and H2) Complexes
Yinghong Sheng and Jerzy Leszczynski
pp 12095 - 12102; 

Double-Proton Transfer in the Formamidine-Formamide Dimer. Post-Hartree-Fock 
Gas-Phase and Aqueous Solution Study
Yevgeniy Podolyan, Leonid Gorb, and Jerzy Leszczynski
pp 12103 - 12109; 

Structures of Diethynyl Sulfide and Bis(phenylethynyl) Sulfide
Adam J. Matzger, Kevin D. Lewis, Colleen E. Nathan, Sean A. Peebles,
Rebecca A. Peebles, Robert L. Kuczkowski, John F. Stanton, and Jung Jin Oh
pp 12110 - 12116; 

Time-Dependent Density Functional Theory Investigation of the Ground and Excited 
States of Coumarins 102, 152, 153, and 343
Robert J. Cave and Edward W. Castner, Jr.
pp 12117 - 12123; 

Methyl Radical Addition to C=S Double Bonds: Kinetic versus Thermodynamic 
Preferences
Michelle L. Coote, Geoffrey P. F. Wood, and Leo Radom
pp 12124 - 12138; 

Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of 
Enthalpies of Formation from Hartree-Fock Total Energy
Adrienn Ruzsinszky, Christian Van Alsenoy, and Ga'bor I. Csonka
pp 12139 - 12150; 

The Electronic Structure and Stability of the Isomers of Octamolybdate
Adam J. Bridgeman
pp 12151 - 12160; 

Structures and Energies of [Co(CO)n]m (m = 0, 1+, 1-) and HCo(CO)n: Density 
Functional Studies
Chun-Fang Huo, Yong-Wang Li, Gui-Sheng Wu, Matthias Beller, and Haijun Jiao
pp 12161 - 12169; 

Experimental Electron Density and Electrostatic Potential Analysis of 
Zinc(aspirinate)2(H2O)2 Complex: A 3d10 Metal Bonding to a Drug Ligand
Anne Spasojevi  -de Bire', Nouzha Bouhmaida, Aleksandar Kremenovi, 
Georges Morgant, and Nour Eddine Ghermani
pp 12170 - 12177; 

GENERAL PHYSICAL CHEMISTRY

On the Addition of  OH Radicals to the Ipso Positions of Alkyl-Substituted 
Aromatics: Production of 4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one in the 
Radiolytic Oxidation of p-Cresol
Robert H. Schuler, Guadalupe Albarran, Jaroslav Zajicek, M. V. George,
Richard W. Fessenden, and Ian Carmichael
pp 12178 - 12183; 

ADDITIONS AND CORRECTIONS


Absolute and Site-Specific ion Rate Coefficients for Reactions of Cl with 
CH3CH2OH, CH3CD2OH, and CD3CH2OH between 295 and 600 K
C. A. Taatjes, L. K. Christensen, M. D. Hurley, and T. J. Wallington:
pp 12184 - 12184;