Journal of Physical Chemistry, 2004, V 108, N 4, January 29.

 
LETTERS 

 Isomerization of Simple Alkoxyl Radicals: New 
 Temperature-Dependent Rate Data and Structure 
 Activity Relationship
David Johnson, Paola Cassanelli, and R. Anthony Cox
pp 519 - 523;

ARTICLES

DYNAMICS AND RELAXATION 
 
Quenching Mechanism of Excited Coronene by a Nitroxide 
Radical Studied by Probing Dynamic Electron Polarization
Masaaki Mitsui, Yasuhiro Kobori, Akio Kawai, and Kinichi Obi
pp 524 - 531; 
 
Molecular Dynamics Simulations of Normal Mode Vibrational 
Energy Transfer in Liquid Nitromethane
Vinayak N. Kabadi and Betsy M. Rice
pp 532 - 540; 
 
A Molecular Tetrad Allowing Efficient Energy Storage for 1.6 s at 163 K
Dirk M. Guldi, Hiroshi Imahori, Koichi Tamaki, Yukiyasu Kashiwagi, 
Hiroko Yamada, Yoshiteru Sakata, and Shunichi Fukuzumi
pp 541 - 548;
 
Ultrafast Spectroscopic Investigation of the Charge Recombination 
Dynamics of Ion Pairs Formed upon Highly Exergonic 
Bimolecular Electron-Transfer Quenching: Looking 
for the Normal Region
Stephane Pages, Bernhard Lang, and Eric Vauthey
pp 549 - 555;
 
Mechanism and Dynamics of Interligand Electron Transfer in 
fac-[Re(MQ+)(CO)3(dmb)]2+. An Ultrafast Time-Resolved 
Visible and IR Absorption, Resonance Raman, and Emission 
Study (dmb = 4,4'-Dimethyl-2,2'-bipyridine, MQ+ = N-Methyl-4,4'-bipyridinium)
Davina J. Liard, Michael Busby, Ian R. Farrell, 
Pavel Matousek, Michael Towrie, and Antonin Vlek, Jr.
pp 556 - 567; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Vibronic Coupling between Soret and Higher Energy Excited 
States in Iron(II) Porphyrins: Raman Excitation Profiles 
of A2g Modes in the Soret Region
Tsuyoshi Egawa, Noriyuki Suzuki, Takashi Dokoh, 
Tsunehiko Higuchi, Hideo Shimada, Teizo Kitagawa, 
and Yuzuru Ishimura
pp 568 - 577;  
 
Transient Spectroscopic Study of a Non-Kekule Molecule 
Generated by Photochemical -Hydrogen ion of 
Ethyl 4-Formyl-1,3-dimethylpyrazole-5-carboxylate
Prakriti Ranjan Bangal, Naoto Tamai, 
Yasushi Yokoyama, and Hideyuki Tukada
pp 578 - 585;
 
11B Chemical Shift Anisotropies in Borates from 11B MAS, 
MQMAS, and Single-Crystal NMR Spectroscopy
Michael Ryan Hansen, Thomas Vosegaard, 
Hans J. Jakobsen, and Jrgen Skibsted
pp 586 - 594; 
 
Valence-State Atoms in Molecules. 7. Influence of Polarization 
and Bond-Charge on Spectroscopic Constants of Diatomic Molecules
Kelling J. Donald, Willem H. Mulder, and Laszlo von Szentpaly
pp 595 - 606;

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Theoretical Study on the Reaction of OH Radicals
with Polychlorinated Dibenzo-p-dioxins
Jung Eun Lee, Wonyong Choi, Byung Jin Mhin, 
and Krishnan Balasubramanian
pp 607 - 614; 
 
Atmospheric Chemistry of Perfluorinated Carboxylic Acids: 
Reaction with OH Radicals and Atmospheric Lifetimes
M. D. Hurley, M. P. Sulbaek Andersen, T. J. Wallington, 
D. A. Ellis, J. W. Martin, and S. A. Mabury
pp 615 - 620; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Development of an Accurate and Robust Polarizable 
Molecular Mechanics Force Field from ab Initio 
Quantum Chemistry
George A. Kaminski, Harry A. Stern, B. J. Berne, 
and Richard A. Friesner
pp 621 - 627; 
 
Metallo-Antiaromatic Al4Na4 and Al4Na3- Compounds: 
A Theoretical Investigation
Sharan Shetty, Dilip G. Kanhere, and Sourav Pal
pp 628 - 631; 
 
Generalized Hybrid Orbital (GHO) Method for Combining 
Ab Initio Hartree-Fock Wave Functions with 
Molecular Mechanics
Jingzhi Pu, Jiali Gao, and Donald G. Truhlar
pp 632 - 650; 
 
Computational Investigation of HIO and HIO2 Isomers
Neboja Begovi, Zoran Markovi, Slobodan Ani, 
and Ljiljana Kolar-Ani
pp 651 - 657;
 
Regioselectivity in the Chemical Reactions between
Molecules and Protons: A Quantum Fluid Density 
Functional Study
P. K. Chattaraj and B. Maiti
pp 658 - 664;
 
Theoretical Study of Nitrogen-Rich BeN4 Compounds
Li Ping Cheng and Qian Shu Li
pp 665 - 670;
 
Variable Electronic Coupling in Phenylacetylene Dendrimers: 
The Role of Forster, Dexter, and Charge-Transfer Interactions
Alexis L. Thompson, Kevin M. Gaab, Jianjun Xu, 
Christopher J. Bardeen, and Todd J. Martinez
pp 671 - 682; 

Noble Gas Clusters Doped with a Metal Ion I: Ab Initio
Studies of Na+Arn
Takeshi Nagata, Mutsumi Aoyagi, and Suehiro Iwata
pp 683 - 690; 
 
Interplay of Conformational States and Nonbonded 
Interactions in Substituted Bithiophenes
Guido Raos, Antonino Famulari, Stefano V. Meille, 
Maria C. Gallazzi, and Giuseppe Allegra
pp 691 - 698; 
 
Trifluoromethyl Chloroformate, ClC(O)OCF3: Structure, 
Conformation, and Vibrational Analysis Studied by
Experimental and Theoretical Methods
Mauricio F. Erben, Carlos O. Della Vedova, Roland Boese, 
Helge Willner, and Heinz Oberhammer
pp 699 - 706;