The Journal of Physical Chemistry A, 2001, V 105, N 40, 11 October.

ARTICLES 

DYNAMICS AND RELAXATION 

9085-9093 
A Comparison of Simulated and Experimental Voltammograms Obtained for the 
[Fe(CN)6]3-/4- Couple in the Absence of Added Supporting Electrolyte at a 
Rotating Disk Electrode 
N. P. C. Stevens, M. B. Rooney, A. M. Bond, and S. W. Feldberg 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 

9094-9103 
A Model of Inhomogeneous Broadening and Pressure Induced Hole Shifts in the 
Optical Spectra of Organic Chromophores in Glasses 
Indrek Renge 

9104-9110 
The 5s-4d Rydberg States of C2H2 and C2D2 Studied by Resonant Multiphoton 
Ionization and Synchrotron Radiation: Structure and Stability 
A. Campos, S. Boye, S. Douin, C. Fellows, J. H. Fillion, N. Shafizadeh, and D. 
Gauyacq 

9111-9122 
Two-Dimensional Penning Ionization Electron Spectroscopy of Dichlorobenzenes:
 Orbital Reactivity and Anisotropic Interaction of Dichlorobenzenes with He*(23S) 
Kohei Imura, Naoki Kishimoto, and Koichi Ohno 

9123-9129 
Quantum-Chemical Modeling and Analysis of the Vibrational Structure in the 
Phosphorescence Spectrum of C60 
Maria Grazia Giuffreda, Fabrizia Negri, and Giorgio Orlandi 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 

9130-9141 
Hydroxyl Radical Adducts to Pyridine. The Generation and Properties of the 
Elusive N-Hydroxypyridyl Radical 
Shetty Vivekananda, Jill K. Wolken, and Frantiek Tureek 

9142-9155 
Reactivity and Role of SO5- Radical in Aqueous Medium Chain Oxidation of Sulfite 
to Sulfate and Atmospheric Sulfuric Acid Generation 
Tomi Nath Das 

9156-9165 
Application of the Unequal Distances of Closest Approach Theory to the Analysis 
of Double-Layer Effects on Zn(II) Reduction at a Mercury Electrode 
G. Lopez-Perez, R. Andreu, D. Gonzalez-Arjona, M. Molero, and J. J. Calvente 

9166-9177 
Unimolecular Reactivity of Protonated ,-Alkanediamines in the Gas Phase 
Guy Bouchoux, Nadege Choret, Florence Berruyer-Penaud, and Robert Flammang 

9178-9182 
Mechanisms of Formation of Vinoxy Radicals in the Reaction of O(3P) with Terminal Alkenes 
Hongmei Su and Richard Bersohn 

9183-9187 
Large Amplitude pH Oscillations in the Hydrogen Peroxide-Dithionite Reaction in 
a Flow Reactor 
Klara M. Kovacs and Gyula Rabai 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 

9188-9195 
Chemical Shifts and Spin-Spin Coupling Constants in Me -D-Xylopyranoside: A DFT 
Approach 
O. L. Malkina, M. Hricovini, F. Bizik, and V. G. Malkin 

9196-9202 
Heats of Formation from DFT Calculations: An Examination of Several Parameterizations 
J. Peter Guthrie 

9203-9210 
Theoretical Conformational Analysis of 1,3-Dimethoxypropane and 14-Crown-4: 
Importance of Stabilizing Intramolecular Interactions 
Patrick Bultinck Christian Van Alsenoy, and Andre Goeminne 

9211-9218 
The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the 
Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+ 
M. Gruning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends 

9219-9221 
Kinetic Equations in Hamiltonian Treatments 
Robert W. Finkel 

9222-9230 
Evidence of A Possible Cycloaddition Channel in the Ethene + NO3 Reaction 
Rocio Cartas-Rosado, Maria Esther Ruiz Santoyo, J. Raul Alvarez-Idaboy, and Annik Vivier-Bunge 

9231-9242 
Experimental and Theoretical Electron Density Study of the Peroxo Function in 
Oxoperoxo(pyridine-2,6-dicarboxylato)(hexamethylphosphoramide)molybdenum(VI): 
Implications for Olefin Epoxidation by Peroxo Transition Metal Complexes 
P. Macchi, A. J. Schultz, F. K. Larsen, and B. B. Iversen 

9243-9251 
Transition State Structures and Intermediates Modeling Carboxylation Reactions 
Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and Its 
Coordination Sphere 
Monica Oliva, Vicent S. Safont, and Juan Andres , O. Tapia 
9252-9257 

S0 and S1 States of Monochlorophenols: Ab Initio CASSCF MO Study 
Shoji Hirokawa, Totaro Imasaka, and Tomoko Imasaka 

9258-9264 
Ab Initio Structures and Vibrational Spectra of Li[C(CF3SO2)3] and Li[CH(CF3SO2)2] 
Patrik Johansson 

9265-9274 
Can Fulvenes Form from Enediynes? A Systematic High-Level Computational Study on 
Parent and Benzannelated Enediyne and Enyne-Allene Cyclizations 
Matthias Prall, Alexander Wittkopp, and Peter R. Schreiner 

9275-9283 
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia 
Andrzej L. Sobolewski and Wolfgang Domcke 

GENERAL PHYSICAL CHEMISTRY 

9284-9297 
An Interpretation of the Vapor Phase Second Virial Coefficient Isotope Effect: 
Correlation of Virial Coefficient and Vapor Pressure Isotope Effects 
W. Alexander Van Hook , Luis Paulo N. Rebelo , Max Wolfsberg 

9298-9304 
Binary Diol-Water Systems Studied by 17O Nuclear Magnetic Resonance 
Spectroscopy. Interpretation of the Effect of Diol Structure on 17O-Water 
Chemical Shift. Formation of Networks of Water Molecules Stabilized by Weak C-H···O Interactions 
Roger A. Klein and Victor Pacheco 

9305-9309 
Ionic Liquids: Novel Media for Characterization of Radical Ions 
Andrzej Marcinek, Jacek Zielonka, and Jerzy Gbicki , Charles M. Gordon and Ian R. Dunkin 

9310-9315 
The Effect of Solvent and Ions on the Structure and Rheological Properties of Guar Solutions 
M. R. Gittings, Luca Cipelletti, V. Trappe, D. A. Weitz, M. In, and J. Lal 

9316-9322 
Effect of Molecular Hydrogen on Hydrogen Peroxide in Water Radiolysis B
arbara Pastina and Jay A. LaVerne