Journal of Physical Chemistry, 2002, V 106, N 43, October 31.
FEATURE ARTICLE
Photodissociation of Hydrogen Halide Molecules in Different Cluster Environments
Udo Buck
pp 10049 - 10062;
ARTICLES
DYNAMICS AND RELAXATION
Irradiated Guanine: A Car-Parrinello Molecular Dynamics Study of Dehydrogenation
in the Presence of an OH Radical
Christopher J. Mundy, Michael E. Colvin, and Andrew A. Quong
pp 10063 - 10071;
Laser-Initiated Chemical Reactions in Carbon Suspensions
Thomas E. McGrath, Gerald J. Diebold, David M. Bartels, and Robert A. Crowell
pp 10072 - 10078;
Photoinduced Energy and Electron Transfer in a Giant Zinc Porphyrin-Bridge-C60
System
Toby D. M. Bell, Kenneth P. Ghiggino, Katrina A. Jolliffe, Millagahamada G.
Ranasinghe, Steven J. Langford, Michael J. Shephard, and Michael N. Paddon-Row
pp 10079 - 10088;
Radiationless Deactivation Process of 1-Dimethylamino-9-fluorenone Induced by
Conformational Relaxation in the Excited State: A New Model Molecule for the
TICT Process
Akimitsu Morimoto, Laszlo Biczok, Tomoyuki Yatsuhashi, Tetsuya Shimada, Shingo
Baba, Hiroshi Tachibana, Donald A. Tryk, and Haruo Inoue
pp 10089 - 10095;
Anisotropic 11B and 13C NMR Interaction Tensors in Decamethylcyclopentadienyl
Boron Complexes
Robert W. Schurko, Ivan Hung, Siri Schauff, Charles L. B. Macdonald, and Alan H. Cowley
pp 10096 - 10107;
Photophysical Characterization of a Series of Platinum(II)-Containing Phenyl-
Ethynyl Oligomers
Joy E. Rogers, Thomas M. Cooper, Paul A. Fleitz, Douglas J. Glass, and Daniel G. McLean
pp 10108 - 10115;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Torsion Energy Profiles and Force Fields Derived from Ab Initio Calculations for
Simulations of Hydrocarbon-Fluorocarbon Diblocks and Perfluoroalkylbromides
Agilio A. H. Padua
pp 10116 - 10123;
Direct Observation of Weak Hydrogen Bonds in Microsolvated Phenol: Infrared
Spectroscopy of OH Stretching Vibrations of Phenol-CO and -CO2 in S0 and D0
Asuka Fujii, Takayuki Ebata, and Naohiko Mikami
pp 10124 - 10129;
Ab Initio Calculations on PO2 and Anharmonic Franck-Condon Simulations of Its
Single-Vibrational-Level Emission Spectra
Edmond P. F. Lee, Daniel K. W. Mok, John M. Dyke, and Foo-Tim Chau
pp 10130 - 10138;
Modeling Metastable Ion Time-of-Flight Peaks
C. R. Ponciano and E. F. da Silveira
pp 10139 - 10143;
Vibrational Dynamics of the Neutral Naphthalene Molecule from a Tight-Binding
Approach
Nguyen-Thi Van-Oanh, Pascal Parneix, and Philippe Brechignac
pp 10144 - 10151;
Noncoincidence Effect of Vibrational Bands of Methanol/CCl4 Mixtures and Its
Relation with Concentration-Dependent Liquid Structures
Maurizio Musso, Hajime Torii, Paolo Ottaviani, Augustinus Asenbaum, and Maria
Grazia Giorgini
pp 10152 - 10161;
High-Temperature Raman Investigation of Concentrated Sulfuric Acid Mixtures:
Measurement of H-Bond H Values between H3O+ or H5O2+ and HSO4-
G. E. Walrafen, W.-H. Yang, and Y. C. Chu
pp 10162 - 10173;
Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of
Fermi Resonances on Spectra and Dynamics
Dingguo Xu, Daiqian Xie, and Hua Guo
pp 10174 - 10183;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Transient and Stable Silver Clusters Induced by Radiolysis in Methanol
M. Mostafavi, G. R. Dey, L. Francois, and J. Belloni
pp 10184 - 10194;
Photochemistry of Bromine-Containing Fluorinated Alkenes: Reactivity toward OH
and UV Spectra
Vladimir L. Orkin, Florent Louis, Robert E. Huie, and Michael J. Kurylo
pp 10195 - 10199;
Electron Attachment and Detachment: Cyclooctatetraene
Thomas M. Miller, A. A. Viggiano, and Amy E. Stevens Miller
pp 10200 - 10204;
Signal Processing by Simple Chemical Systems
Michael Samoilov, Adam Arkin, and John Ross
pp 10205 - 10221;
Picosecond Dynamics of the Photoreduction of 4,4'-Bipyridine by 1,4-
Diazabicyclo[2.2.2]octane in Water
Laurent Boilet, Guy Buntinx, Christophe Lefumeux, and Olivier Poizat
pp 10222 - 10230;
Experimental and Theoretical Studies of the Rate Coefficients of the Reaction
O(3P) + HCl at High Temperatures
Chih-Chang Hsiao, Yuan-Pern Lee, Niann S. Wang, J. H. Wang, and M. C. Lin
pp 10231 - 10237;
Laboratory Evidence for Surface Nucleation of Solid Polar Stratospheric Cloud
Particles
A. Tabazadeh, Y. S. Djikaev, P. Hamill, and H. Reiss
pp 10238 - 10246;
Thermodynamic Conditions for the Surface-Stimulated Crystallization of
Atmospheric Droplets
Y. S. Djikaev, A. Tabazadeh, P. Hamill, and H. Reiss
pp 10247 - 10253;
Photoinduced Electron Transfer between C60-Pendant Calixarene and Captured
Electron Donor: Improvement of Electron-Transfer Efficiency by Applying Host-
Guest Chemistry
Toshifumi Konishi, Atsushi Ikeda, Takanori Kishida, Brian Schou Rasmussen,
Mamoru Fujitsuka, Osamu Ito, and Seiji Shinkai
pp 10254 - 10260;
Generation, Reactions, and Kinetics of Di(naphthyl)carbenes: Effects of the
Methyl Group
Tomoki Koshiyama, Katsuyuki Hirai, and Hideo Tomioka
pp 10261 - 10274;
Phase Diagram of the Nitric Acid/Water System: Implications for Polar
Stratospheric Clouds
Keith D. Beyer and Anne R. Hansen
pp 10275 - 10284;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
Analysis of Absorption Spectra of Zinc Porphyrin, Zinc meso-
Tetraphenylporphyrin, and Halogenated Derivatives
Kiet A. Nguyen, Paul N. Day, Ruth Pachter, Sergei Tretiak, V. Chernyak,
and Shaul Mukamel
pp 10285 - 10293;
An Experimental and Computational Study of Solvent Effects in Toluene
Chlorination
Mang Zhang and Carl R. F. Lund
pp 10294 - 10301;
Ab Initio Study of the Mechanism and Thermochemistry of the Atmospheric Reaction
NO + O3 NO2 + O2
Julio Peiro-Garcia and Ignacio Nebot-Gil
pp 10302 - 10310;
A Density Functional Theory Approach to the Development of Q-e Parameters for
the Prediction of Reactivity in Free-Radical Copolymerizations
Chang-Guo Zhan and David A. Dixon
pp 10311 - 10325;
A Model Potential Approach to Charge Resonance Phenomena in Aromatic Cluster Ions
Benjamin Bouvier, Valerie Brenner, Philippe Millie, and Jean-Maik Soudan
pp 10326 - 10341;
Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and
the Semiempirical PM3 Method
Eduardo Garcia-Sanchez, Antonio Martinez-Richa, Jose Antonio Villegas-Gasca,
Luis Humberto Mendoza-Huizar, and Alejandro Gil-Villegas
pp 10342 - 10349;
Experimental and Theoretical Dissection of Sodium Cation/Glycine Interactions
R. M. Moision and P. B. Armentrout
pp 10350 - 10362;
Quantum Chemical Calculations of Cadmium Chemical Shifts in Inorganic Complexes
Srikanth Kidambi and A. Ramamoorthy
pp 10363 - 10369;
New Criterion on the Aromaticity of Six-Membered Rings
Shogo Sakai
pp 10370 - 10373;
A Spin Polarization Transfer Approach to Intermolecular Interactions between
Hydrocarbon Aromatic Compounds and Free Radicals
Aileen Lozsan, Pedro Nieto, Socrates Acevedo, and Vladimiro Mujica
pp 10374 - 10379;
Response Properties of Furan Homologues by Time-Dependent Density Functional
Theory
Wolfgang Hieringer, Stan J. A. van Gisbergen, and Evert Jan Baerends
pp 10380 - 10390;
Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+
Li Jie Wang and Paul G. Mezey
pp 10391 - 10395;
Toward Hartree-Fock- and Density Functional Complete Basis-Set-Predicted NMR
Parameters
Teobald Kupka, Branko Ruscic, and Robert E. Botto
pp 10396 - 10407;
SiC2P: A Promising Molecule with Two Stable Cyclic Isomers
Guang-hui Chen, Yi-hong Ding, Xu-ri Huang, Hong-xing Zhang, Ze-sheng Li, and
Chia-chung Sun
pp 10408 - 10414;
Water-Assisted Isomerization from Linear Propargylium (H2CCCH+) to
Cyclopropenylium (c-C3H3+)
Gui-xia Liu, Ze-sheng Li, Yi-hong Ding, Qiang Fu, Xu-ri Huang, Chia-chung Sun,
and Au-chin Tang
pp 10415 - 10422;
Density Functional Molecular Study on the Full Conformational Space of the S-4-
(2-Hydroxypropoxy)carbazol Fragment of Carvedilol (1-(9H-Carbazol-4-yloxy)-3-
[2-(2-methoxyphenoxy)ethylamino]-2-propanol) in Vacuum and in Different Solvent
Media
David R. P. Almeida, Luca F. Pisterzi, Gregory A. Chass, Ladislaus L. Torday,
Andras Varro, Julius Gy. Papp, and Imre G. Csizmadia
pp 10423 - 10436;
Reinvestigation of the Gas-Phase Structure of RDX Using Density Functional
Theory Predictions of Electron-Scattering Intensities
Theodore Vladimiroff and Betsy M. Rice
pp 10437 - 10443;
Computational Study of the Effect of the Imidazole Ring Orientation on the EPR
Parameters for Vanadyl-Imidazole Complexes
Alexander C. Saladino and Sarah C. Larsen
pp 10444 - 10451;
GENERAL PHYSICAL CHEMISTRY
An IR Study of Hydrogen Bonding in Liquid and Supercritical Alcohols
Stephen J. Barlow, Galina V. Bondarenko, Yuri E. Gorbaty, Toshio Yamaguchi, and
Martyn Poliakoff
pp 10452 - 10460;
Measurement of the Dimerization Equilibrium Constants of Enantiomers
Renato Baciocchi, Gianmarco Zenoni, Massimiliano Valentini, Marco Mazzotti, and
Massimo Morbidelli
pp 10461 - 10469;
The Formation of the Neutral Isomers NCCCCO and CCC(O)CN in the Gas Phase from
Ionic Precursors: a Joint Experimental and Theoretical Study
Suresh Dua, Salvatore Peppe, and John H. Bowie
pp 10470 - 10476;