Journal of Physical Chemistry, 2002, V 106, N 32, August 15.

 
ARTICLES

DYNAMICS AND RELAXATION

Reactions of the Dihydroxylamine (HNO2-) and Hydronitrite (NO22-) Radical Ions
Sergei V. Lymar, Harold A. Schwarz, and Gidon Czapski
pp 7245 - 7250; 

Ionic Transport, Reaction Kinetics, and Gel Formation. A Low-Field Overhauser 
Magnetic Resonance Imaging Study
Wilson Barros, Jr. and M. Engelsberg
pp 7251 - 7255; 

The Dynamics of Preferential Solvation
Noam Agmon
pp 7256 - 7260; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

Interaction between Aromatic Amine Cations and Quadrupolar Ligands: Infrared 
Spectra of Aniline+-(N2)n (n = 1-5) Complexes
Nicola Solc? and Otto Dopfer
pp 7261 - 7270; 

Temporary Anions and Empty Level Structure in Cyclobutanediones: 
Through-Space and Through-Bond Interactions
Alberto Modelli and Hans-Dieter Martin
pp 7271 - 7275; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

Detailed Kinetics and Thermochemistry of C2H5 + O2: Reaction Kinetics of the
Chemically-Activated and Stabilized CH3CH2OO Adduct
Chad Y. Sheng, Joseph W. Bozzelli, Anthony M. Dean, and Albert Y. Chang
pp 7276 - 7293; 

Theoretical Study of the CH3NO2 Unimolecular Decomposition Potential Energy 
Surface
Wen-Fang Hu, Tian-Jing He, Dong-Ming Chen, and Fan-Chen Liu
pp 7294 - 7303; 

Kinetics of Methane Hydrate Formation from Polycrystalline Deuterated Ice
Xiaoping Wang, Arthur J. Schultz, and Yuval Halpern
pp 7304 - 7309; 

Reactions of Gaseous Mercury with Atomic and Molecular Halogens: Kinetics, 
Product Studies, and Atmospheric Implications
Parisa A. Ariya, Alexei Khalizov, and Alexios Gidas
pp 7310 - 7320; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

Conformation of the Dipeptide Cyclo(-Pro--Pro) Monitored by the Nuclear Magnetic 
Resonance and Raman Optical Activity Spectra. Experimental and ab Initio 
Computational Study
Petr Bou, Vladim?r Sychrovsk, Petr Malo, Jana Hanzl?kov?, Vladim?r Baumruk, Jan
Posp?ek, and Milo Bud?nsk
pp 7321 - 7327; 

Metal Cation Binding to Phenol: DFT Comparison of the Competing Sites
Robert C. Dunbar
pp 7328 - 7337; 

Mechanism of Acetylene-Vinylidene Rearrangement with Na, Al, and Y Atoms
Eric D. Glendening and Matthew L. Strange
pp 7338 - 7347; 

Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides 
for the First Row Transition Metals
David J. D. Wilson, Colin J. Marsden, and Ellak I. von Nagy-Felsobuki
pp 7348 - 7354; 

Theoretical Study of the Lowest 1BU States of trans-Stilbene
Laura Gagliardi, Giorgio Orlandi, Vicent Molina, Per-?ke Malmqvist, and Bj?rn Roos
pp 7355 - 7361; 

Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic 
Potential Energy Surfaces of Br(2P)···H2(1+) Pre-Reactive Complex
Jacek Kos, Grzegorz Chaasiski, and M. M. Szczniak
pp 7362 - 7368; 

Proton Spin-Spin Coupling and Electron Delocalization
Ch?rif F. Matta, Jes?s Hern?ndez-Trujillo, and Richard F. W. Bader
pp 7369 - 7375; 

Nuclear Spin Relaxation in Paramagnetic Systems: Electron Spin Relaxation 
Effects under Near-Redfield Limit Conditions and Beyond
Jozef Kowalewski, Claudio Luchinat, Tomas Nilsson, and Giacomo Parigi
pp 7376 - 7382; 

Gas-Phase Basicity of 2,7-Dimethyl-[1,2,4]-Triazepine Thio Derivatives
M. Lamsabhi, M. Esseffar, W. Bouab, T. El Messaoudi, M. El Messaoudi,
J. L.-M. Abboud, M. Alcam?, and M. Y??ez
pp 7383 - 7389; 

An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3-
Edet F. Archibong and Alain St-Amant
pp 7390 - 7398; 

Ground- and Excited-State Electronic Structures of the Solar Cell Sensitizer
Bis(4,4'-dicarboxylato-2,2'-bipyridine)bis(isothiocyanato)ruthenium(II)
Jeremy E. Monat, Jorge H. Rodriguez, and James K. McCusker
pp 7399 - 7406; 

Computing Redox Potentials in Solution: Density Functional Theory as A Tool
for Rational Design of Redox Agents
Mu-Hyun Baik and Richard A. Friesner
pp 7407 - 7412; 

Computation of pKa from Dielectric Continuum Theory
Daniel M. Chipman
pp 7413 - 7422; 

Computational Study of Hydrogen-Bonded Complexes between the Most Stable 
Tautomers of Glycine and Uracil
Iwona Dbkowska, Janusz Rak, and Maciej Gutowski
pp 7423 - 7433; 

Theoretical Calculation of pKa Using the Cluster-Continuum Model
Josefredo R. Pliego, Jr. and Jos? M. Riveros
pp 7434 - 7439; 

Methanethiol Dimer and Trimer. An ab Initio and DFT Study of the Interaction
Enrique M. Cabaleiro-Lago and Jes?s Rodr?guez-Otero
pp 7440 - 7447; 

Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational 
Raman Optical Activity
Kenneth Ruud, Trygve Helgaker, and Petr Bou
pp 7448 - 7455; 

Model Molecular Magnets
Ernest R. Davidson and Aurora E. Clark
pp 7456 - 7461; 

GENERAL PHYSICAL CHEMISTRY

Proton Transfer from Photoacid to Solvent
Boiko Cohen, Jonathan Segal, and Dan Huppert
pp 7462 - 7467;