Journal of Physical Chemistry, 2002, V 106, N 46, November 21.
ARTICLES
DYNAMICS AND RELAXATION
Thermal Fluctuations of the Unusually Symmetric and Stable Superoxide
Tetrahydrate Complex: An ab Initio Molecular Dynamics Study
I-Feng W. Kuo and Douglas J. Tobias
pp 10969 - 10976;
A Direct ab Initio Trajectory Study on the Gas-Phase SN2 Reaction OH- + CH3Cl
CH3OH + Cl-
Hiroto Tachikawa, Manabu Igarashi, and Teruo Ishibashi
pp 10977 - 10984;
Photoprocesses of Thiacarbocyanine Monomers, Dimers, and Aggregates Bound to
Polyanions
Tatyana D. Slavnova, Alexander K. Chibisov, and Helmut Gorner
pp 10985 - 10990;
Small Reorganization Energy of Intramolecular Electron Transfer in Fullerene-
Based Dyads with Short Linkage
Kei Ohkubo, Hiroshi Imahori, Jianguo Shao, Zhongping Ou, Karl M. Kadish, Yihui
Chen, Gang Zheng, Ravindra K. Pandey, Mamoru Fujitsuka, Osamu Ito, and Shunichi
Fukuzumi
pp 10991 - 10998;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
High Overtones of the C-H Stretching Vibrations in Anisole and Thioanisole
Cristina Gellini, Laura Moroni, and Maurizio Muniz-Miranda
pp 10999 - 11007;
Vibrational Raman and Raman Optical Activity Spectra of -Lactic Acid, -Lactate,
and -Glyceraldehyde: Ab Initio Calculations
Magdalena Pecul, Antonio Rizzo, and Jerzy Leszczynski
pp 11008 - 11016;
Photodissociation of Propylene Sulfide at 193 nm: A Photofragment Translational
Spectroscopy Study with VUV Synchrotron Radiation
Fei Qi and Arthur G. Suits
pp 11017 - 11024;
A Gaussian-3 Study of the Photodissociation Channels of Propylene Sulfide
Justin Kai-Chi Lau, Wai-Kee Li, Fei Qi, and Arthur G. Suits
pp 11025 - 11028;
Hydrogen-Atom Tunneling of 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone in a Low-
Temperature Argon Matrix Studied by FTIR Spectroscopy
Nobuyuki Akai, Satoshi Kudoh, Masao Takayanagi, and Munetaka Nakata
pp 11029 - 11033;
Temperature-Independent Rate of Electron-Transfer between a Cobalt(II) and a
Ruthenium(III) of Doublet Electronic Configuration
Hiroaki Torieda, Akio Yoshimura, Koichi Nozaki, Satomi Sakai, and Takeshi Ohno
pp 11034 - 11044;
Delayed Fluorescence and Phosphorescence from Polyphenylquinoxalines
A. Hayer, H. Bassler, B. Falk, and S. Schrader
pp 11045 - 11053;
Investigation of Interporphyrin Charge Resonance of Dihedral Angle Controlled
Porphyrin Dimers by Resonance Raman Spectroscopy and MO Approaches
Dae Hong Jeong, Sung Moon Jang, In-Wook Hwang, Dongho Kim, Naoya Yoshida, and
Atsuhiro Osuka
pp 11054 - 11063;
Absorption Spectrum of Singlet Oxygen (a1g b1g+) in D2O: Enabling the Test of a
Model for the Effect of Solvent on Oxygen's Radiative Transitions
Lars Klembt Andersen and Peter R. Ogilby
pp 11064 - 11069;
A New Electronic State of Aniline Observed in the Transient IR Absorption
Spectrum from S1 in a Supersonic Jet
Takayuki Ebata, Chika Minejima, and Naohiko Mikami
pp 11070 - 11074;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Temperature-Dependent Rate and Equilibrium Constants for Br(aq) + Br-(aq) Br2-(aq)
Yong Liu, Andre S. Pimentel, Yasuko Antoku, Brent J. Giles, and John R. Barker
pp 11075 - 11082;
Measurement of Condensed-Phase Reaction Kinetics in the Aerosol Phase Using
Single Particle Mass Spectrometry
R. Mahadevan, D. Lee, H. Sakurai, and M. R. Zachariah
pp 11083 - 11092;
Kinetics of the NCN Radical
Randall E. Baren and John F. Hershberger
pp 11093 - 11097;
Reduction of Substituted Benzenediazonium Salts by Solvated Electrons in Aqueous
Neutral Solution Studied by Pulse Radiolysis
Kim Daasbjerg and Knud Sehested
pp 11098 - 11106;
Spectroscopy of Hydrothermal Reactions 22. The Effects of Cations on the
Decarboxylation Kinetics of Trifluoroacetate, Cyanoacetate, Propiolate, and
Malonate Ions
Davide Miksa, Jun Li, and Thomas B. Brill
pp 11107 - 11114;
Unusual Temperature Dependence of Proton Transfer. 2. Excited-State Proton
Transfer from Photoacids to Water
Boiko Cohen, Pavel Leiderman, and Dan Huppert
pp 11115 - 11122;
Effects of Metal Ions Distinguishing between One-Step Hydrogen- and Electron-
Transfer Mechanisms for the Radical-Scavenging Reaction of (+)-Catechin
Ikuo Nakanishi, Kentaro Miyazaki, Tomokazu Shimada, Kei Ohkubo, Shiro Urano,
Nobuo Ikota, Toshihiko Ozawa, Shunichi Fukuzumi, and Kiyoshi Fukuhara
pp 11123 - 11126;
Thermochemical Properties of -Hydroxy-Alkoxyl Radicals in Aqueous Solution
Gabor Merenyi, Johan Lind, and Sara Goldstein
pp 11127 - 11129;
Formation and Reaction of Br2- Radicals in the Ionic Liquid
Methyltributylammonium Bis(trifluoromethylsulfonyl)imide and in Other Solvents
J. Grodkowski and P. Neta
pp 11130 - 11134;
Rate Coefficients and Products of Ethyl and Vinyl Cross-Radical Reactions
Askar Fahr and Dwight C. Tardy
pp 11135 - 11140;
Missing Thermochemical Groups for Large Unsaturated Hydrocarbons: Contrasting
Predictions of G2 and CBS-Q
Raman Sumathi and William H. Green Jr.
pp 11141 - 11149;
Photochemistry of CH2BrCl: An ab Initio and Dynamical Study
Tamas Rozgonyi and Leticia Gonzalez
pp 11150 - 11161;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
The Molecular Structures, Energetics, and Nature of Interactions in Arn-N2H+
(n = 1-12) Complexes
Yinghong Sheng, Robert W. Gora, Szczepan Roszak, Malgorzata Kaczorowska, and
Jerzy Leszczynski
pp 11162 - 11167;
A Computational Study of the Isomerization of Prolyl Amides As Catalyzed by
Intramolecular Hydrogen Bonding
Kathryn N. Rankin and Russell J. Boyd
pp 11168 - 11172;
Experimental and Computational Thermochemistry of 2- and 3-Thiophenecarboxylic
Acids
Manuel Temprado, Maria Victoria Roux, Pilar Jimenez, Juan Z. Davalos, and Rafael
Notario
pp 11173 - 11180;
Reactivity of HNC with Small Hydrocarbon Radicals
Simon Petrie
pp 11181 - 11189;
Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters:
NH3(H2O)n, n = 3, 4
Daniel E. Bacelo
pp 11190 - 11196;
Computational Probes into the Basis of Silver Ion Chromatography. II. Silver(I)-
Olefin Complexes
Jose Kaneti, Louis C. P. M. de Smet, Remko Boom, Han Zuilhof, and Ernst J. R. Sudholter
pp 11197 - 11204;
Theoretical Study on the Alkaline and Neutral Hydrolysis of Succinimide
Derivatives in Deamidation Reactions
F. Aylin Konuklar, Viktorya Aviyente, and Manuel F. Ruiz Lopez
pp 11205 - 11214; (
Counterion Effects on the Cation- Interaction between Alkaline Earth Cations and
Benzene
Yu-Hui Cheng, Lei Liu, Yao Fu, Rong Chen, Xiao-Song Li, and Qing-Xiang Guo
pp 11215 - 11220;
Partially Charged H5O2 as a Chemical Switch: A Bond Order and Atoms in Molecules
Study of Hydrogen Bonding Determined by Surrounding Groups
Michael E. Green
pp 11221 - 11226;
A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether,
Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted
Molecules through Reactivity and Selectivity Profiles
Badhin Gomez, Pratim K. Chattaraj, E. Chamorro, R. Contreras, and P. Fuentealba
pp 11227 - 11233;
Theoretical Study of the 67Zn Electric-Field-Gradient Tensors in Zinc(II)
Coordination Complexes
Ramsey Ida and Gang Wu
pp 11234 - 11239;
Are Hydrogen Bonds Unique among Weak Interactions in Their Ability to Mediate
Electronic Coupling?
Emily Cukier, Sarah Daniels, Eric Vinson, and Robert J. Cave
pp 11240 - 11247;
Dehalogenation of 5-Halouracils after Low Energy Electron Attachment: A Density
Functional Theory Investigation
Xifeng Li, Leon Sanche, and Michael D. Sevilla
pp 11248 - 11253;
Theoretical Study of 9---Erythrofuranosyladenine and Corresponding Carbocyclic
Analogues. Evidence for a Base-Activated Conformational Lock
Akin Akda, Cynthia M. Carver, Michael L. McKee, and Stewart W. Schneller
pp 11254 - 11261;
Electron Delocalization in Atomic and Molecular Systems
Petar M. Mitrasinovic
pp 11262 - 11270;
Thermochemistry of Chlorine Fluorides ClFn, n = 1-7, and Their Singly Charged
Cations and Anions: A Gaussian-3 and Gaussian-3X Study
Chi-Kin Law, Siu-Hung Chien, Wai-Kee Li, and Yu-San Cheung
pp 11271 - 11276;
Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A
Comparison of Experimental and ab Initio Data
Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, and Ingmar Grenthe
pp 11277 - 11282;
HOMO-LUMO Gap as an Index of Molecular Size and Structure for Polycyclic
Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I
Yosadara Ruiz-Morales
pp 11283 - 11308;
Kinetics and Mechanism of the OH + C6H6 Reaction: A Detailed Analysis with
First-Principles Calculations
I. V. Tokmakov and M. C. Lin
pp 11309 - 11326;
First Principles Examination of the Acetylene-Water Clusters, HCCH-(H2O)x, x =
2, 3, and 4
Demeter Tzeli, Aristides Mavridis, and Sotiris S. Xantheas
pp 11327 - 11337;
Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum
Chemical Investigation
M. K. Shukla and Jerzy Leszczynski
pp 11338 - 11346;
Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of
Substituents and Water
Takako Kudo and Mark S. Gordon
pp 11347 - 11353;
A Theoretical Investigation of the Ground and Excited States of Selected Ru and
Os Polypyridyl Molecular Dyes
Jean-Francois Guillemoles, Vincenzo Barone, Laurent Joubert, and Carlo Adamo
pp 11354 - 11360;
Valence Bond Modeling of Barriers in the Nonidentity Hydrogen Abstraction
Reactions, X' + H-X X'-H + X (X' X = CH3, SiH3, GeH3, SnH3, PbH3)
Lingchun Song, Wei Wu, Kunming Dong, Philippe C. Hiberty, and Sason Shaik
pp 11361 - 11370;
Many Reactive Fullerenes Tend To Form Stable Metallofullerenes
Jun-ichi Aihara
pp 11371 - 11374; (
Determination of 13C Chemical Shift Tensors in the Presence of Hydrogen Bonding
and 14N Quadrupolar Coupling: p-Aminosalicylic Acid, Isoniazid, and Pyrazinamide
Dewey H. Barich, Jacalyn S. Clawson, Dirk Stueber, Mark Strohmeier, Ronald J.
Pugmire, and David M. Grant
pp 11375 - 11379;
Comparative Study on the Interaction of Scandium and Copper Atoms with Small
Silicon Clusters
Chuanyun Xiao, Ashley Abraham, Reginald Quinn, Frank Hagelberg, and William A. Lester, Jr.
pp 11380 - 11393;
GENERAL PHYSICAL CHEMISTRY
Comparative Analysis of Packet and Trigger Waves Originating from a Finite
Wavelength Instability
Vladimir K. Vanag and Irving R. Epstein
pp 11394 - 11399;
Excited-State Properties of the Four Stereoisomers of 1-(9-Anthryl)-4-phenyl-
1,3-butadiene: Evidence of Adiabatic and Diabatic Deactivation Pathways
G. Bartocci, E. Marri, and A. Spalletti
pp 11400 - 11407;
Heavy Ion Radiolysis of Liquid Benzene
Jay A. LaVerne and M. S. Araos
pp 11408 - 11413;
ADDITIONS AND CORRECTIONS
Biography of G. Wilse Robinson
Graham R. Fleming, Steven D. Colson, and Edward L.Quitevis:
pp 11414 - 11414;