The Journal of Physical Chemistry A, 2000, V 104, N 26, 6 July.

LETTERS

 6103-6107 
Photon-Controlled Phase Partitioning of Spiropyrans Antonio A.
 García, Suman Cherian, Jin Park, Devens Gust, Frank Jahnke, and
 Rohit Rosario 

 6108-6110 
Spin Contamination in Hartree-Fock and Density Functional
 Theory Wavefunctions in Modeling of Adsorption on Graphite
 Alejandro Montoya, Thanh N. Truong, and Adel F. Sarofim
 
 6111-6116 
 MC-QCISD: Multi-Coefficient Correlation Method Based on
 Quadratic Configuration Interaction with Single and Double
 Excitations Patton L. Fast and Donald G. Truhlar
 

FEATURE ARTICLE

 6117-6128 
Ab Initio Calculation of Nonbonded Interactions: Are We There
 Yet? A. K. Rappé and E. R. Bernstein 

ARTICLES

DYNAMICS AND RELAXATION

 6129-6149 
Dynamical Chirality and the Quantum Dynamics of Bending
 Vibrations of the CH Chromophore in Methane Isotopomers Roberto
 Marquardt, Martin Quack, and Ioannis Thanopulos 

 6150-6151 
J-Coherence and Keilson-Storer Models: Applications to the
 Femtosecond Dynamics of Orientational Relaxation M. F. Gelin
 
 6152-6157 
Evaluation of Ionic Mobilities by Coupling the Scattering on
 Atoms and on Electron Density Alexandre A. Shvartsburg, Bei
 Liu, K. W. Michael Siu, and Kai-Ming Ho 

 6158-6164 
Hopping and Annihilation of 3MLCT in the Crystalline Solid of
 [Ru(bpy)3]X2 (X = Cl-, ClO4- and PF6-) Noriaki Ikeda, Akio
 Yoshimura, Minoru Tsushima, and Takeshi Ohno 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 6165-6170 
Theory of Fluorescence Correlation Spectroscopy on Single
 Molecules Lars Edman 

 6171-6188 
Substituted 1,5-Diphenyl-3-benzothiazol-2-yl-[Image]2-pyrazolines:
 Synthesis, X-ray Structure, Photophysics, and Cation
 Complexation Properties Knut Rurack, Julia L. Bricks, Burkhard
 Schulz, Michael Maus, Günter Reck, and Ute Resch-Genger
 
 6189-6196 
Conformational Stability of (+)-Epichlorohydrin Feng Wang and
 Prasad L. Polavarapu 

 6197-6211 
Spectroscopy of Neurotransmitters and Their Clusters:
 Phenethylamine and Amphetamine Solvation by Nonpolar, Polar,
 and Hydrogen-Bonding Solvents J. Yao, H. S. Im, M. Foltin, and
 E. R. Bernstein 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 6212-6217 
Reaction Rate Constant Determination of Association Reactions
 Using Theoretical Calculations: A Case Study of the HO2 + NO2
 Reaction Simone Aloisio and Joseph S. Francisco 

 6218-6226 
Photochemical Kinetics of Vibrationally Excited Ozone Produced
 in the 248 nm Photolysis of O2/O3 Mixtures Jack G. Green,
 Jichun Shi, and John R. Barker 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 6227-6232 
The Molecular Structures and Energetics of Cl2CO, ClCO, Br2CO,
 and BrCO David A. Dixon , Kirk A. Peterson , Joseph S.
 Francisco 

 6233-6240 
The n-Butonium Cation (n-C4H11+): The Potential Energy Surface
 of Protonated n-Butane Pierre M. Esteves, Gabriel G. P.
 Alberto, Alejandro Ramírez-Solís, and Claudio J. A. Mota
 
 6241-6246 
MRCI Calculation, Scaling of the External Correlation, and
 Modeling of Potential Energy Curves for HCl and OCl A.
 Peña-Gallego, P. E. Abreu, and A. J. C. Varandas
 
 6247-6252 
 Theoretical Study of the Thermal Decomposition of
 N,N'-Diacyl-N,N'-Dialkoxyhydrazines: A Comparison of HF, MP2,
 and DFT Lisa M. Thomson and Michael B. Hall 

 6253-6258 
 The Controversial Ground State of Tetramethyleneethane. An ab
 Initio CI Study E. Rodríguez, M. Reguero, and R. Caballol
 
 6259-6270 
 Theoretical Studies of the Properties and Solution Chemistry of
 AnO22+ and AnO2+ Aquo Complexes for An = U, Np, and Pu P.
 Jeffrey Hay, Richard L. Martin, and Georg Schreckenbach
 
 6271-6276 
 Density Functional Theory Study of Ultrashort and Overlong CC
 Single Bonds and the Lowest Nonbonding C···C Distance V.
 Galasso , I. Carmichael 

 6277-6286 
 Ab Initio Study on the Mechanism of Tropospheric Reactions of
 the Nitrate Radical with Alkenes: Propene M. Pilar
 Pérez-Casany, Ignacio Nebot-Gil, and José Sánchez-Marín
 
 6287-6294 
 Theoretical Study of the Molecular and Electronic Structures of
 Neutral Silver Bromide Clusters (AgBr)n, n = 1-9 Hongguang
 Zhang, Zoltan A. Schelly, and Dennis S. Marynick
 
 6295-6300 
 Magnetic Coupling Constants and Spin Density Maps for
 Heterobinuclear Complexes GdCu(OTf)3(bdmap)2(H2O)·THF,
 [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and
 [Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O: A Density Functional Study
 Feng Yan and Zhida Chen 

 6301-6307
 Microscopic Models for Ultrafast Photoinduced Solvent to Dye
 Electron Transfer in DMA/Oxazine Solution P. O. J. Scherer
 
 6308-6313 
 A Remarkable Alteration in the Bonding Pattern: An HF and DFT
 Study of the Interactions between the Metal Cations and the
 Hoogsteen Hydrogen-Bonded G-Tetrad Jiande Gu and Jerzy
 Leszczynski 

 6314-6323 
 Ab Initio Molecular Dynamics Shows Low-Frequency Mode Manifolds
 Mediate CO + CO+ [Image] CO+ + CO Electron Exchange Sergei
 Skokov and Ralph A. Wheeler 

 6324-6331 
 Rearrangement Pathways of Arylperoxy Radicals. 2. Five-Membered
 Heterocycles Michael J. Fadden and Christopher M. Hadad
 
GENERAL PHYSICAL CHEMISTRY

 6332-6337 
 Theoretical Studies of Substituent and Solvent Effects on
 Protonation Equilibria of Benzaldehydes Ikchoon Lee, Chang Kon
 Kim, In Young Lee, and Chan Kyung Kim 

ADDITIONS AND CORRECTIONS

 6338-6338 
 Theoretical Study of Tetramethyl- and
 Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane
 Metin Balci, Michael L. McKee, and Paul von Ragué Schleyer: