Journal of Physical Chemistry A, 2003, V 107, N 48, December 4.
LETTERS
Thiophosgene, A Molecule Tailor-Made for Testing Fundamental
Theoretical Concepts of Radiationless Transitions:
Intramolecular Dynamics of S1 Cl2CS
Takashige Fujiwara, David C. Moule, and Edward C. Lim
pp 10223 - 10227;
Photoinduced Electron Transfer in Bianthryl and Cyanobianthryl
in Solution: The Case for a High-Frequency Intramolecular Reaction Coordinate
S. A. Kovalenko, J. L. Perez Lustres, N. P. Ernsting, and W. Rettig
pp 10228 - 10232;
ARTICLES
DYNAMICS AND RELAXATION
Dynamics of CHFClBr and CDFClBr Inside a Thiomethylated
Cryptophane, Studied by 19F-1H CSA-DD Cross-Correlated
Relaxation and 2H Quadrupolar Relaxation Measurements
Jeanne Crassous and Sabine Hediger
pp 10233 - 10240;
Fluctuation-Dissipation Theorem for Chemical
Reactions near a Critical Point
James K. Baird and Yeong Woo Kim
pp 10241 - 10242;
Photophysics of Some Disubstituted Indoles and Their
Involvements in Photoinduced Electron Transfer Reactions
S. K. Pal, T. Bhattacharya, T. Misra, R. D. Saini, and T. Ganguly
pp 10243 - 10249;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Time-Dependent Raman Analysis of Metal-to-Ligand Charge
Transfer Excited States: Application to Radiative
and NonRadiative Decay
Darla Graff Thompson, Jon R. Schoonover,
Cliff J. Timpson, and Thomas J. Meyer
pp 10250 - 10260;
Prediction of Solvent Effects on Vibrational Absorption
Intensities and Raman Activities in Solution within
the Polarizable Continuum Model: A Study on Push-Pull Molecules
Stefano Corni, Chiara Cappelli, Mirella Del Zoppo,
and Jacopo Tomasi
pp 10261 - 10271;
Correlation of the Vibrational Spectra of Isotopomers:
Theory and Application
Anan Wu and Dieter Cremer
pp 10272 - 10279;
The Spectroscopic Consequences of C-H··· H-Bonding:
C6H6-(C4H2)n Clusters with n = 1 and 2
Christopher Ramos, Paul R. Winter, Jaime A. Stearns,
and Timothy S. Zwier
pp 10280 - 10287;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Kinetics of CCN Radical Reactions with a Series of Normal Alkanes
Zhiqiang Zhu, Zhiqiang Zhang, Cunshun Huang, Linsen Pei,
Congxiang Chen, and Yang Chen
pp 10288 - 10291;
Kinetics of the Reaction of the CCl2 Biradical with Molecular Chlorine
Sofya A. Kostina, Alexander A. Shestov, and Vadim D. Knyazev
pp 10292 - 10295;
Effects of Temperature and Ionic Strength on the Rate and Equilibrium
Constants for the Reaction Iaq + I-aq I2-aq
Yong Liu, Ramona L. Sheaffer, and John R. Barker
pp 10296 - 10302;
Guided Ion Beam and Ab Initio Studies of Platinum Chloride Cations
R. Liyanage, M. L. Styles, R. A. J. O'Hair, and P. B. Armentrout
pp 10303 - 10310;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
Spectroscopic Studies of Model Carbonyl Compounds in CO2:
Evidence for Cooperative C-H···O Interactions
Marc A. Blatchford, Poovathinthodiyil Raveendran, and Scott L. Wallen
pp 10311 - 10323;
Valence Bond Formulations of the Identity Hydrogen ion Reaction,
X + H-X' X-H + X', with Reactantlike and Productlike Complexes
Richard D. Harcourt
pp 10324 - 10329;
Structure and Dynamics of the Cd2+ Ion in Aqueous Solution:
Ab Initio QM/MM Molecular Dynamics Simulation
Chinapong Kritayakornupong, Kristof Plankensteiner,
and Bernd M. Rode
pp 10330 - 10334;
Computational Study of Aluminum Chloride Activation
for Toluene Chlorination
S. R. Spencer, M. Zhang, and C. R. F. Lund
pp 10335 - 10345;
Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls
R. Parthasarathi, J. Padmanabhan, V. Subramanian,
B. Maiti, and P. K. Chattaraj
pp 10346 - 10352;
Improved Formulas for the Calculation of the Electrostatic
Contribution to the Intermolecular Interaction Energy from
Multipolar Expansion of the Electronic Distribution
Jean-Philip Piquemal, Nohad Gresh, and Claude Giessner-Prettre
pp 10353 - 10359;
Solvated Succinate Dianion: Structures, Electron Binding
Energies, and Dyson Orbitals
Srikanth Kambalapalli and J. V. Ortiz
pp 10360 - 10369;
Hydrogen and Oxygen Adsorption on Rhn (n = 1-6) Clusters
Daniela S. Mainardi and Perla B. Balbuena
pp 10370 - 10380;
Calculations of Site-Specific CO Stretching Frequencies for Copper
Carbonyls with the "Near Spectroscopic Accuracy":
CO Interaction with Cu+/MFI
Ota Bludsk, Martin ilhan, Dana Nachtigallova,
and Petr Nachtigall
pp 10381 - 10388;
Cooperativity in Amide Hydrogen Bonding Chains. Relation between
Energy, Position, and H-Bond Chain Length in Peptide
and Protein Folding Models
Nadya Kobko and J. J. Dannenberg
pp 10389 - 10395;
In Pursuit of the Elusive Bond-Stretch Isomers by ab Initio
Methods-Benzocyclobutene, Benzo[1,2:4,5]dicyclobutadiene,
and Some Related Substituted Systems
Ines Despotovi, Mirjana Eckert-Maksi,
Zvonimir B. Maksi, and David M. Smith
pp 10396 - 10405;
Effects of Hydrogen Bonding on the Acidity of Uracil
Mariana Di Laudo, Sarah R. Whittleton, and Stacey D. Wetmore
pp 10406 - 10413;
Is the Cation/ Interaction in Alkaline-Earth-Metal
Dication/Benzene Complexes a Covalent Interaction?
Seiji Tsuzuki, Tadafumi Uchimaru, and Masuhiro Mikami
pp 10414 - 10418;
A Nonparametrized Ab Initio Determination of the Heat
of Formation of Hydroxylamine, NH2OH
David Feller and David A. Dixon
pp 10419 - 10427;
Stockholders Charge Partitioning Technique. A Reliable
Electron Population Analysis Scheme to Predict
Intramolecular Reactivity Sequence
Ram Kinkar Roy
pp 10428 - 10434;
Direct ab Initio Dynamics Study of the Reaction of
the Hydrogen Atom with Formyl Chloride
Qian Shu Li and Qiong Luo
pp 10435 - 10440;
Chemistry in Stringland: One-Dimensional Complexes
of Main-Group Metal Ions with the Ligands NC2nX
(X = N, CH; n = 0, 1, 2, 3)
Simon Petrie
pp 10441 - 10449;
Structure and Thermodynamics of the Tin Dichloride
Dimer-A Computational Study
Jack B. Levy, Gabor Jancso, and Magdolna Hargittai
pp 10450 - 10455;
Interactions between Neutral Molecules and Ca2+:
An Assessment of Theoretical Procedures
Ines Corral, Otilia Mo, Manuel Yanez,
Anthony P. Scott, and Leo Radom
pp 10456 - 10461;
Addition Reactions of 1D and 3P Atomic Oxygen with
Acetylene. Potential Energy Surfaces and Stability
of the Primary Products. Is Oxirene
Only a Triplet Molecule? A Theoretical Study
Yvan Girard and Patrick Chaquin
pp 10462 - 10470;
Aromaticity vs Stoichiometry
Ilie Fishtik and Ravindra Datta
pp 10471 - 10476;