The Journal of Physical Chemistry A, 2000, V 104, N 32, 17 August.

ARTICLES

DYNAMICS AND RELAXATION

7409-7419

Simulation of a Liquid State Photoinduced Enol-Keto Tautomerization Involving
 Long-Range Proton Transfer 
J. D. Geerlings, C. A. G. O. Varma, and M. C. van Hemert 

7420-7428
Water-Ethanol Mixtures at Different Compositions and Temperatures. A Dieletric
Relaxation Study 
P. Petong, R. Pottel, and U. Kaatze 

7429-7441
Role of Hydrogen-Bonded Adducts in Excited-State Proton-Transfer Processes 
J. Carlos Penedo, Manuel Mosquera, and Flor Rodríguez-Prieto 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

7442-7451
The Electronic Spectroscopy of 2,2'-Binaphthyl in Solution, Cryogenic 
atrix and Supersonic Jet 
Joanne L. Del Riccio, Fangtong Zhang, Anthony R. Lacey, and Scott H. Kable 

7452-7463
Mechanisms of Solvent Shifts, Pressure Shifts, and Inhomogeneous Broadening of
the Optical Spectra of Dyes in Liquids and Low-Temperature Glasses 
Indrek Renge 

7464-7468
A Hole-Burning Study of the Zero-Field Splitting of the Triplet Ground and
Excited States of 2,2-Dinaphthylcarbene in n-Heptane and n-Hexane at 1.7 K 
B. Kozankiewicz and M. Aloshyna, M. Orrit and Ph. Tamarat, A. D. Gudmundsdottir 
and M. S. Platz 

7469-7472
Hydrogen Bonds and Hydrogen-Bonded Chains in Complexes of 3-(Hydroxymethyl)-
2,2'-biphenol with N-Bases. FTIR and 1H NMR Studies 
Grzegorz Wojciechowski, Grzegorz Schroeder, Georg Zundel, and Bogumil Brzezinski 

7473-7483
Colors of Ag+-Exchanged Zeolite A 
Roland Seifert, Ruedi Rytz, and Gion Calzaferri 

7484-7491
Electronic Absorption Spectra of Neutral Pentacene 
(C22H14) and Its Positive and Negative Ions in Ne,
Ar, and Kr Matrices 
Thomas M. Halasinski, Douglas M. Hudgins, Farid Salama, and Louis J. 
Allamandola, Thomas Bally 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

7492-7501
Stepwise and Concerted Pathways in Thermal and Photoinduced Electron-
Transfer/Bond-Breaking Reactions 
Cyrille Costentin, Marc Robert, and Jean-Michel Savéant 

7502-7510
Uptake of Gas-Phase SO2, H2S, and CO2 by 
Aqueous Solutions 
J. Boniface, Q. Shi, Y. Q. Li, J. L. Cheung, O. V. Rattigan, and P. Davidovits,
D. R. Worsnop, J. T. Jayne, and C. E. Kolb 

7511-7517
Molecular Orbital Model for Ion Polar-Molecule Capture Collisions 
Ming Xu, Stephanie Dillon, J. Daniel Kimel, and Ralph C. Dougherty 

7518-7524
Kinetic Study of the External Heavy-Atom Quenching of Fluorescence in Liquid 
Solution under High Pressure 
Masami Okamoto 

7525-7536
A Theoretical Analysis of the Reaction between Vinyl and Acetylene:  Quantum 
Chemistry and Solution of the Master Equation 
James A. Miller, Stephen J. Klippenstein, Struan H. Robertson 

7537-7544
Reaction-Path Dynamics Calculations of the NH3 + O(3P) 
Hydrogen Abstraction Reaction 
J. Espinosa-García* 

7545-7548
Determination of the Second-Order Rate Constant for the Reduction of Dopamine 
Quinone with Ascorbic Acid 
David Sopchak and Barry Miller 

7549-7555
In-Phase Synchronization of Chemical and Mechanical Oscillations in Self-
Oscillating Gels 
Ryo Yoshida, Masami Tanaka, Satoko Onodera, Tomohiko Yamaguchi, and Etsuo 
Kokufuta 

7556-7564
Cavity Ring-Down Spectroscopy and Relative Rate Study of Reactions of HCO
Radicals with O2, NO, NO2, and Cl2 at 295 K 
Yuki Ninomiya, Masashi Goto, Satoshi Hashimoto, Yoshihisa Kagawa, Kazunari 
Yoshizawa, and Masahiro Kawasaki, Timothy J. Wallington and Michael D. Hurley 

7565-7573
Heterogeneous Interaction of SO2 on H2O2-Ice 
Films at 190-210 K 
Liang Chu, Guowang Diao, and Liang T. Chu 

7574-7579
Reactivity of Gaseous XeF+ Ions with Acetonitrile. A Joint Mass 
Spectrometric and Theoretical Study of Isomeric 
C2H3NF+ and 
C2H3NXe+ Cations 
Marina Attinà, Fulvio Cacace, Antonella Cartoni, and Marzio Rosi 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

7580-7585
Ab Initio Gas-Phase Acidities of NaH, MgH2, and AlH3 
Robert J. Hinde 

7586-7592
Ab Initio Topological Analysis of the Electronic Density in Proponium Cations 
Nora Okulik, Nélida Peruchena, Pierre M. Esteves, Claudio Mota, and 
Alicia H. Jubert 

7593-7599
The Nature of Tunnel Splitting Mediated by Stacked Aromatics 
Mikyung Lee, Michael J. Shephard, Steven M. Risser, Satyam Priyadarshy,
Michael N. Paddon-Row, and David N. Beratan 

7600-7611
Heats of Formation of Hydrofluorocarbons Obtained by Gaussian-3 and Related
Quantum Chemical Computations 
Naomi L. Haworth, Michael H. Smith, George B. Bacskay, and John C. Mackie 

7612-7616
A Conformational Study of the L-Aspartate-Containing Dipeptide 
Carlos Alemán 

7617-7624
Structures and Bonding in Silane Derivatives with One Alkali Atom 
L. F. Pacios, O. Gálvez, and P. C. Gómez 

7625-7628
Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from 
the Gas Phase to Solution 
Kenneth B. Wiberg,,1a Simon Clifford,1a,b 
William L. Jorgensen,,1a and Michael J. Frisch,1b 

7629-7634
A Magnetic Resonance Study of Complex Formation between the Neutral Phenalenyl 
Radical and Alkali Metal Ions in Dilute Alcohol Solutions 
David W. Dwyer, Michael F. Ciraolo, David C. Gilbert, and David C. Doetschman 

7635-7638
The Electron Localization Function Signature of the Amide Bond Exhibits
 Nitrogen Lone Pair Character 
D. B. Chesnut 

7639-7645
Intermolecular Reactivity Trends Using the Concept of Group Softness 
Sailaja Krishnamurty and 
Sourav Pal 

7646-7650
Theoretical Study on the Reaction Mechanism of CO2 with Mg 
Der-Yan Hwang and Alexander M. Mebel 

7651-7658
Energetics of Br-H-Br- Formation from HBr Dimer Anion: 
An ab Initio Study 
A. Rauk and D. A. Armstrong 

7659-7671
M3+ Lanthanide Cation Solvation by Acetonitrile:  The Role of Cation 
Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics 
and Quantum Mechanical Simulations 
M. Baaden, F. Berny, C. Madic, and G. Wipff 

7672-7678
Energy Barriers for Alkaline Hydrolysis of Carboxylic Acid Esters in Aqueous 
Solution by Reaction Field Calculations 
Chang-Guo Zhan, Donald W. Landry, and Rick L. Ornstein 

7679-7688
Molecular Geometries at Sixth Order Mller-Plesset Perturbation Theory.
At What Order Does MP Theory Give Exact Geometries? 
Yuan He and Dieter Cremer 

7689-7694
Gas-Phase Molecular Structure of Corannulene, C20H10.
 An Electron-Diffraction Study Augmented by ab Initio and Normal Coordinate 
Calculations 
Lise Hedberg,Kenneth Hedberg,Pei-chao Cheng, and Lawrence T. Scott

GENERAL PHYSICAL CHEMISTRY

7695-7699
Bifurcation Structure in the Hydrogen Peroxide-Sulfite System 
Ichiro Hanazaki, Nobuko Ishibashi, Hiroko Mori, and Yoshifumi Tanimoto 

7700-7710
Dipolar-Chemical Shift and Rotational Resonance 13C NMR Studies of 
the Carboxyl-Methylene Carbon Spin Pair in Solid Phenylacetic Acid and Potassium 
Hydrogen Bisphenylacetate 
David L. Bryce and Roderick E. Wasylishen