The Journal of Physical Chemistry A, 2001, V 105, N 41, 18 October.
ARTICLES
DYNAMICS AND RELAXATION
9323-9327
Direct Measurement of Fast Electron Spin-Lattice Relaxation: Method and
Application to Nitroxide Radical Solutions and Gd3+ Contrast Agents
V. A. Atsarkin, V. V. Demidov, G. A. Vasneva, B. M. Odintsov, R. L. Belford,
B. Raduchel, and R. B. Clarkson
9328-9335
Reorientation Dynamics of Rhodamine 640 in Normal Alcohols: Measurement of the
Length and Time Scale of Transient Local Heating in Solution
J. L. Dela Cruz and G. J. Blanchard
9336-9346
Molecular Dynamics Simulations of Liquid Nitromethane
Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
9347-9353
Molecular Structure and Torsional Potential of trans-Azobenzene. A Gas Electron
Diffraction Study
Takemasa Tsuji, Hiroyuki Takashima, Hiroshi Takeuchi, Toru Egawa, and Shigehiro Konaka
9354-9365
Transferability and Physicochemical Interpretation of Canonical Force Fields in
Redundant Internal Coordinates: Pyridazine and 3,6-Dichloropyridazine
J. Vazquez, Juan J. Lopez Gonzalez, and Fernando Marquez , Emilio Martinez
Torres , James E. Boggs
9366-9374
Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip
Spectroscopy and ab Initio Molecular Orbital Calculation
Hiroshi Yokoyama, Hidekazu Watanabe, Takuichiro Omi, Shun-ichi Ishiuchi,
and Masaaki Fujii
9375-9378
Resonance Raman Spectroscopy of Mass Selected Chromium Trimers in an Argon Matrix
Li Fang, Ben Davis, Haiyan Lu, and John R. Lombardi
9379-9387
An ab Initio Molecular Orbital and Dynamics Study on Penning Ionization of Ar
with He Metastables(He*(2P1/2) States
Toshimasa Ishida , Hideki Katagiri
9388-9395
Theoretical Study of the Photodissociation and Hydrogenation of the Fluorene
Cation
Jan Szczepanski, Mark J. Dibben, Wright Pearson, John R. Eyler, and Martin Vala
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
9396-9409
ReaxFF: A Reactive Force Field for Hydrocarbons Adri
C. T. van Duin, Siddharth Dasgupta, Francois Lorant, and William A. Goddard III
9410-9414
Effect of Spin-Surface Crossing on the Kinetics of Sequential Ligation of Ru+
with Ammonia in the Gas Phase at Room Temperature
S. I. Gorelsky, V. V. Lavrov, G. K. Koyanagi, A. C. Hopkinson, and D. K. Bohme
9415-9421
The Reaction Probability of OH on Organic Surfaces of Tropospheric Interest
Allan K. Bertram, Andrey V. Ivanov, Martin Hunter, Luisa T. Molina, and Mario J. Molina
9422-9426
Observations on the Interpretation and Analysis of Sulfuric Acid Hydrate
Infrared Spectra
Karen L. Nash, K. Jessica Sully, and Andrew B. Horn
9427-9435
Kinetics of a Diels-Alder Reaction of Maleic Anhydride and Isoprene in Supercritical CO2
Evgeni M. Glebov, Larisa G. Krishtopa, Victor Stepanov, and Lev N. Krasnoperov
9436-9444
Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl
Chloride between 293 and 730
K Takahiro Yamada, Masud Siraj, and Philip H. Taylor , Jingping Peng,
Xiaohua Hu, and Paul Marshall
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
9445-9453
Modeling of the Tridentate Amorphous Silica Ligand J
ean-Michel Garrot, Christine Lepetit, and Michel Che , Patrick Chaquin
9454-9459
Molecular Scale Rectifier: Theoretical Study
Chiranjib Majumder, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
9460-9466
Topological Analysis of Multiple Metal-Metal Bonds in Dimers of the
M2(Formamidinate)4 Type with M = Nb, Mo, Tc, Ru, Rh, and Pd
R. Llusar, A. Beltran, J. Andres, F. Fuster, and B. Silvi
9467-9477
Valence-State Atoms in Molecules. 6. Universal Ionic-Covalent Potential Energy
Curves Laszlo von Szentpaly and Devon O. Niel Gardner
9478-9481
Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices 3.
Reactions of HOCH2NH2 Formed in H2CO/NH3/H2O Ices
David E. Woon
9482-9488
Structural Investigations on Octaethylporphyrin Using Density Functional Theory
and Polarization-Sensitive Resonance Coherent Anti-Stokes Raman Scattering
Spectroscopy
S. Schlucker, J. Koster, M. Nissum, J. Popp, and W. Kiefer
9489-9497
Ab Initio Study of the Structure and Polarizability of Sulfur Clusters, Sn (n = 2-12)
S. Millefiori and A. Alparone
9498-9508
Nonisotropic Excitation Energy Transport in Organized Molecular Systems: Monte
Carlo Simulation-Based Analysis of Fluorescence and Fluorescence Anisotropy
Decay Mikalai M. Yatskou, Harry Donker, Eugene G. Novikov, Rob B. M. Koehorst,
Arie van Hoek, Vladimir V. Apanasovich, and Tjeerd J. Schaafsma
9509-9517
Chiral Molecules with Achiral Excited States: A Computational Study of 1,3-Dimethylallene
Eugen Deretey, Moshe Shapiro, and Paul Brumer
9518-9521
On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures
Antonio Riganelli, Frederico V. Prudente, and Antonio J. C. Varandas
9522-9527
Estimation of the Interaction-Induced Effects on the Far-Infrared and Infrared
Correlation Functions of HCl Dissolved in CCl4: A Molecular Dynamics Study
George Chatzis and Jannis Samios
9528-9532
Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing
Alexander Pelmenschikov, Jerzy Leszczynski, and Lars G. M. Pettersson
9533-9542
Ab Initio Calculations on the (1)2 Excited State and Low-Lying Quartet States of
Ga·N2: Simulation of Its LIF Spectrum
Edmond P. F. Lee, John M. Dyke, Daniel K. W. Mok, Robert P. Claridge, and Foo-Tim Chau
9543-9552
Structures, Intramolecular Rotation Barriers, and Thermochemical Properties:
Ethanol, -Monoethanols, Dichloroethanols, and Corresponding Radicals Derived
from H Atom
Loss Hongyan Sun and Joseph W. Bozzelli
9553-9562
Patterns of Ring Currents in Conjugated Molecules: A Few-Electron Model Based on
Orbital Contributions
E. Steiner and P. W. Fowler
9563-9567
A Superexchange-Mediated Sequential Hopping Theory for Charge Transfer in DNA
Xin-Qi Li, Houyu Zhang, and YiJing Yan
9568-9574
Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of
First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted
Triazines Weihua Zhu and Guo-shi Wu
9575-9586
Intrinsic Basicities of Phosphorus Imines and Ylides: A Theoretical Study Ilmar
A. Koppel, Reinhard Schwesinger, Thomas Breuer, Peeter Burk, Koit Herodes, Ivar
Koppel, Ivo Leito, and Masaaki Mishima
9587-9594
Structure, Conformations, and Internal Hydrogen Bonding in Gaseous 4-
Fluorobutan-1-ol. Gas-Phase Electron Diffraction and Ab Initio Study
Marit Tr?tteberg, Alan D. Richardson, Kenneth Hedberg, Rolf W. Winter, and Gary L. Gard
9595-9597
Potential Energy Surface of SOCl3-
Steven M. Bachrach, Joseph M. Hayes, Catherine E. Check, and Lee S. Sunderlin
9598-9610
Theoretical Study on Triplet Potential Energy Surface of the CH(2) + NO2 Reaction
Yu-guo Tao, Yi-hong Ding, Ze-sheng Li, Xu-ri Huang, and Chia-Chung Sun
GENERAL PHYSICAL CHEMISTRY
9611-9615
Radiolysis of TcO4- in Alkaline, Nitrate Solutions: Reduction by NO32-
Wayne W. Lukens, Jr., Jerome J. Bucher, Norman M. Edelstein, and David K. Shuh
9616-9623
Diffusivity and Conductivity of a Solvent Primitive Model Electrolyte in a
Nanopore by Equilibrium and Nonequilibrium Molecular Dynamics Simulations
Yuk Wai Tang, Istvan Szalai, and Kwong-Yu Chan
ADDITIONS AND CORRECTIONS
9624-9624
Formation of Nitrile Ylide by Addition of Carbene with Acetonitrile in a Low-
Temperature Argon Matrix
Ikuo Naito, Kazuki Nakamura, Tsutomu Kumagai, Akira Oku, Kenzi Hori, Kenji
Matsuda, and Hiizu Iwamura: