The Journal of Physical Chemistry A, 2001, V 105, N 1, 11 January.

LETTERS

1-4 
Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical
and a Lower Gas-Phase Bond Dissociation Energy of Water Branko
Ruscic, David Feller, David A. Dixon, Kirk A. Peterson, Lawrence
B. Harding, Robert L. Asher, and Albert F. Wagner 

FEATURE ARTICLE

 5-11
Interdisciplinary Applications of Pauling's Metallic Orbital and
Unsynchronized Resonance to Problems of Modern Physical
Chemistry: Conductivity, Magnetism, Molecular Stability,
Superconductivity, Catalysis, Photoconductivity, and Chemical
Reactions Antonio C. Pavão, Carlton A. Taft, Tereza C. F.
Guimarães, Marcelo B. C. Leão, José R. Mohallem, and William A.
Lester, Jr. 

ARTICLES

DYNAMICS AND RELAXATION

 12-18
A pH-Jump Reaction Studied by the Transient Grating Method:
Photodissociation of o-Nitrobenzaldehyde Jungkwon Choi, Noboru
Hirota, and Masahide Terazima 

 19-28 
Instantaneous and Permanent Photoionization N. N. Lukzen , E. B.
Krissinel , O. A. Igoshin and A. I. Burshtein 

 29-33
Collisional Quenching and Vibrational Energy Transfer in the A2
[Image]+ Electronic State of the CF Radical Boris Nizamov and
Paul J. Dagdigian 

 34-40
Investigation of the Dynamics of Two Chiral Smectogens by Means
of 2H NMR Donata Catalano, Mario Cifelli, Marco Geppi, and
CarloAlberto Veracini 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 41-47
Quasiclassical Trajectory Calculations of Mg(3s3pP1) + H2 (
[Image] = 0, N = 1) [Image] MgH ([Image], N) + H: Trajectory and
Angular Momentum Analysis on Improved ab Initio Potential Energy
Surfaces Yu-Ming Hung and King-Chuen Lin 

 48-53
Optimal Algorithm for Single-Molecule Identification with
Time-Correlated Single-Photon Counting Jörg Enderlein and Markus
Sauer 

 54-64
Coordination and Chemistry of Stable Cu(II) Complexes in the Gas
Phase Rossana R. Wright, Nicholas R. Walker, Steve Firth, and
Anthony J. Stace 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 65-69
Reaction Processes of O(1D) with Fluoroethane Compounds Mitsuhiko
Kono and Yutaka Matsumi 

 70-75
Sequential Two-Photon Dissociation of Atmospheric Water Lisa M.
Goss, Veronica Vaida, James W. Brault, and Rex T. Skodje

76-81
Kinetics of the Reaction of the CHCl2 Radical with Oxygen Atoms
Stanislav I. Stoliarov, Ákos Bencsura, Eugene Shafir, Vadim D.
Knyazev, and Irene R. Slagle 

 82-96
Homogeneous Aerosol Formation by the Chlorine Atom Initiated
Oxidation of Toluene Rune S. Karlsson, Joseph J. Szente, James C.
Ball, and M. Matti Maricq 

 97-103  
Oxalyl Chloride-A Clean Source of Chlorine Atoms for Kinetic
Studies Alexey V. Baklanov and Lev N. Krasnoperov 

 104-111 
Studies of Double-Layer Effects at Single Crystal Gold Electrodes
II. The Reduction Kinetics of Hexaaquairon(III) Ion in Aqueous
Solutions Magdalena Hromadová and W. Ronald Fawcett

112-118 
Spiral Instabilities in a Reaction-Diffusion System Lu Qun Zhou
and Qi Ouyang 

 119-127 
Reactivity and Selectivity of Reactions of Small Radicals with a
Multifunctional Heterocyclic Molecule:
3-(Mercaptoethyl)chinazoline-2,4-(1H,3H)dione O. Brede, J.
Schwinn, S. Leistner, S. Naumov, and H. Sprinz 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 128-133 
Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding
Constants of Dimethylmercury, Disilylmercury and Digermylmercury
Jian Wan, Ryoichi Fukuda, Masahiko Hada, and Hiroshi Nakatsuji

134-139 
Capability of LEPS Surfaces to Describe the Kinetics and Dynamics
of Non-Collinear Reactions J. Espinosa-García 

 140-152 
A Mechanistic Study of the Reactions of H, O (3P), and OH with
Monocyclic Aromatic Hydrocarbons by Density Functional Theory
Cynthia Barckholtz, Timothy A. Barckholtz, and Christopher M.Hadad 

 153-155 
Low Energy Barrier Proton Transfer in Protonated Benzene-Water
Complex Eugene S. Kryachko and Minh Tho Nguyen 

 156-164 
Theoretical Study of the Reaction of Atomic Hydrogen with
Acetonitrile Baoshan Wang, Hua Hou, and Yueshu Gu 

 165-168 
Model Potential Calculations for the Ground and Various Excited
States of LiNa+ S. Magnier and M. Aubert-Frécon 

 169-183 
Reactivity Dynamics in Atom-Field Interactions: A Quantum Fluid
Density Functional Study P. K. Chattaraj and B. Maiti

184-189 
A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States
of [Image]5-CpMn(CO)3 Jürgen Full, Leticia González, and Chantal Daniel 

 190-197 
CASSCF Investigation of Electronic Excited States of
2-Aminopurine Edward L. Rachofsky, J. B. Alexander Ross, Morris
Krauss, and Roman Osman 

 198-205 
Effective Group Potentials. 1. Method Romuald Poteau, Ivan
Ortega, Fabienne Alary, Alejandro Ramirez Solis, Jean-Claude
Barthelat, and Jean-Pierre Daudey 

 206-214 
Effective Group Potentials. 2. Extraction and Transferability for
Chemical Groups Involved in Covalent or Donor-Acceptor Bonds
Romuald Poteau, Fabienne Alary, Hassna Abou El Makarim,
Jean-Louis Heully, Jean-Claude Barthelat, and Jean-Pierre Daudey

215-218 
Computational Studies on the Reaction Pathways of CF3Br with
O(1D,3P) Atoms Luning Zhang and Qi-zong Qin 

 219-226 
Spectroscopic and Theoretical Determination of the Electronic
Structure of Thiazyl Chains and Extrapolation to Poly(sulfur
nitride), (SN)x: A Contribution to the Study of Conducting
Polymers Alberto Modelli, Marco Venuti, Francesco Scagnolari, and
Michele Contento , Derek Jones 

 227-228 
On Comparison of Experimental Thermochemical Data with G3 Theory
Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, Gary S.
Kedziora, and John A. Pople 

 229-237 
A Theoretical Study of the 2NCO + 2OH Reaction Pablo Campomanes,
Isabel Menéndez, and Tomás L. Sordo 

 238-244 
Calculated and Experimental Geometries and Infrared Spectra of
Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe
of Molecular Structure for Ionic Complexes. Part I Irina
Diaz-Acosta, Jon Baker, Wallace Cordes, and Peter Pulay

245-250 
Theoretical Study on the Structures and Energies of Acetic Acid
Dimers in Aqueous Solution Takakazu Nakabayashi, Hirofumi Sato,
Fumio Hirata, and Nobuyuki Nishi 

 251-260 
Methodologies for Computational Studies of Quininoidal
Diiminediyls: Biradical vs Dinitrene Behavior Paul M. Lahti,
Andrew S. Ichimura, and Jon A. Sanborn 

 261-263 
Structure and Stability of Boron Nitrides: The Crossover between
Rings and Cages Douglas L. Strout 

 264-273 
Reactions in the Al-H-Cl System Studied by ab Initio Molecular
Orbital and Density Functional Methods Mark T. Swihart , Laurent
Catoire 

GENERAL PHYSICAL CHEMISTRY

 274-280 
First Principles Calculation of pKa Values for 5-Substituted
Uracils Yun Hee Jang, Lawrence C. Sowers, Tahir Ça[Image]in, and
William A. Goddard III 

 281-284 
Absolute O2(a[Image]) Concentration Measurement in Singlet Oxygen
Generator by Using the Piston Source Method Liping Duo, Tieji
Cui, Zengqiang Wang, Wenwu Chen, Bailing Yang, and Fengting Sang

285-291 
The Photochemistry of cis-ortho-, meta-, and para-Aminostilbenes
Frederick D. Lewis and Rajdeep S. Kalgutkar 

ADDITIONS AND CORRECTIONS

 292-292 
Are the Hydrophobic AsPh4+ and BPh4- Ions Equally Solvated? A
Theoretical Investigation in Aqueous and Nonaqueous Solutions
Using Different Charge Distributions R. Schurhammer and G. Wipff: