The Journal of Physical Chemistry A, 2002, V 106, N 7, 21 February.
LETTERS
1107-1112
Influencing Strong Field Excitation Dynamics through Molecular Structure
Noel P. Moore, Alexei N. Markevitch, and Robert J. Levis
1113-1121
Thermochemistry, Reaction Paths, and Kinetics on the Hydroperoxy-Ethyl Radical
Reaction with O2: New Chain Branching Reactions in Hydrocarbon Oxidation
Joseph W. Bozzelli* and Chad Sheng
ARTICLES
DYNAMICS AND RELAXATION
1122-1130
The Mechanism of Surface Electron Ejection by Laser Excited Metastable Molecules
S. Altunata, K. L. Cunningham, M. Canagaratna, R. Thom, and R. W. Field
1131-1143
Vibrational Coherence Due to Promoting Mode Activity in the Relaxation Dynamics
of the Class III Mixed-Valence Molecule [Ru2TIEDCl4]+
Timothy W. Marin, Bradley J. Homoelle, Kenneth G. Spears, and Joseph T. Hupp ,
Larry O. Spreer
1144-1151
State-to-State Differential Cross Sections by Velocity Mapping for Rotational
Excitation of CO by Ne K. Thomas Lorenz and David W. Chandler , George C. McBane
1152-1166
Ultrafast Electron Transfer in the [Co(Cp)2V(CO)6] Radical Pair
Timothy W. Marin, Bradley J. Homoelle, and Kenneth G. Spears
1167-1172
Field-Modulating Modes of Solvents for Describing Electrostatic Intermolecular
Vibrational Interactions in Solution Hajime Torii
1173-1182
Sampling Phase Space by a Combined QM/MM ab Initio Car-Parrinello Molecular
Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical
(QM) and Molecular Mechanical (MM) Domains Tom K. Woo, Peter Margl, Peter E.
Blochl, and Tom Ziegler
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
1183-1189
Studies of the Excited State Dynamics of N2O2 by Dissociative Photodetachment of N2O2-
Runjun Li and Robert E. Continetti
1190-1195
Theoretical Calculations and Infrared Absorption Spectra of ap- and sp-Methyl
Vinyl Ketone in Solid Ar K. Sankaran and Yuan-Pern Lee
1196-1204
Infrared Spectra and Density Functional Calculations for Early First-Row
Transition Metal Nitrosyls in Solid Neon Lester Andrews and Xuefeng Wang
1205-1209
Solvation of the Cl-·H2O Complex in CCl4 Clusters: The Effect of Solvent-
Mediated Charge Redistribution on the Ionic H-Bond
William H. Robertson, Gary H. Weddle, Jude A. Kelley, and Mark A. Johnson
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
1210-1219
Measuring Heterogeneous Uptake Coefficients of Gases on Solid Particle Surfaces
with a Knudsen Cell Reactor: Complications Due to Surface Saturation and Gas
Diffusion into Underlying Layers P. Li, H. A. Al-Abadleh, and V. H. Grassian
1220-1227
Uptake of HCl(g) and HBr(g) on Ethylene Glycol Surfaces as a Function of
Relative Humidity and Temperature Y. Q. Li, H. Z. Zhang, and P. Davidovits ,
J. T. Jayne, C. E. Kolb, and D. R. Worsnop
1228-1232
Study of the Bray-Liebhafsky Reaction by On-Line Mass Spectrometry
Barbora Laova and Jan Vet'al
1233-1240
Measurement of Radical Quantum Yields from Formaldehyde Photolysis between 269
and 339 nm Geoffrey D. Smith, Luisa T. Molina, and Mario J. Molina
1241-1247
Electron Transfer Properties of Singlet Oxygen and Promoting Effects of Scandium
Ion Shunichi Fukuzumi, Shunsuke Fujita, Tomoyoshi Suenobu, Hiroko Yamada,
Hiroshi Imahori, Yasuyuki Araki, and Osamu Ito
1248-1255
Proton Transfer in Anthocyanins and Related Flavylium Salts. Determination of
Ground-State Rate Constants with Nanosecond Laser Flash Photolysis A
Antonio L. Macanita, Paulo F. Moreira, Jr., Joao C. Lima, Frank H. Quina,
Chang Yihwa, and Carolina Vautier-Giongo
1256-1265
Mechanism of the Reaction C2H5 + O2 from 298 To 680 K
E. W. Kaiser
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
1266-1276
Investigation of Barriers To Conformational Interchange in Oligothiophenes and
Oligo(Thienyl)furans Gerardo A. Diaz-Quijada, Noham Weinberg, Steven Holdcroft,
and B. Mario Pinto
1277-1285
Conformational Analysis of Oligothiophenes and Oligo(thienyl)furans by Use of a
Combined Molecular Dynamics/NMR Spectroscopic Protocol Gerardo A. Diaz-Quijada,
Noham Weinberg, Steven Holdcroft, and B. Mario Pinto
1286-1298
Excited States of Iodide Anions in Water: A Comparison of the Electronic
Structure in Clusters and in Bulk Solution Stephen E. Bradforth and Pavel Jungwirth
1299-1315
Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg
Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide
Crystals Merce Deumal, Michael J. Bearpark, Juan J. Novoa, and Michael A. Robb
1316-1326
A Generalized-Born Solvation Model for Macromolecular Hybrid-Potential
Calculations Eric Pellegrini and Martin J. Field
1327-1335
Accurate Prediction of Acidity Constants in Aqueous Solution via Density
Functional Theory and Self-Consistent Reaction Field Methods Jasna J. Klici,
Richard A. Friesner, Shi-Yi Liu, and Wayne C. Guida
1336-1345
MD Simulation Studies of Selective Solvation in Methanol-Water Mixtures: An
Effect of the Charge Density of a Solute Ewa Hawlicka and Dorota Swiatla-Wojcik
1346-1356
Properties of C-C Bonds in n-Alkanes: Relevance to Cracking Mechanisms
Ken C. Hunter and Allan L. L. East
1357-1364
An Ab Initio Investigation of the Ground and Excited Electronic State Properties
of a Series of Bromine- and Iodine-Containing Singlet Carbenes
Sheryl A. Drake, Jean M. Standard, and Robert W. Quandt
1365-1373
Vibrational Analysis of Methylcobalamin
Tadeusz Andruniow, Marek Z. Zgierski, and Pawel M. Kozlowski
1374-1380
Atom Scrambling of Linear C5 in the Gas Phase: a Joint Experimental and
Theoretical Study Suresh Dua and John H. Bowie
1381-1390
Relative Stabilities of Three Low-Energy Tautomers of Cytosine: A Coupled
Cluster Electron Correlation Study Geza Fogarasi
1391-1397
Theoretical Study of the Dipole-Bound Excited States of I-(H2O)4
Fernando D. Vila and Kenneth D. Jordan
1398-1405
Monitoring of the Heterogroup Twisting Dynamics in Phenol Type Molecules via
Different Characteristic Free-Electron-Transfer Products
Ortwin Brede, Ralf Hermann, Wolfgang Naumann, and Sergej Naumov
1406-1408
Long-lived Gas-phase Dianions Containing Tetrahedrally Coordinated Oxygen Atoms:
O(BN) and O(C2) Andreas Dreuw, Heike Schweinsberg, and Lorenz S. Cederbaum
1409-1418
The Hydration Free Energy of Aqueous Na+ and Cl- at High Temperatures Predicted
by ab Initio/Classical Free Energy Perturbation: 973 K with 0.535 g/cm3 and 573
K with 0.725 g/cm3 Wenbin Liu, Shinichi Sakane, Robert H. Wood, and Douglas J. Doren
1419-1424
Matrix Isolation Study of the Reaction of CrCl2O2 with NH3: Synthesis and
Characterization of ClCr(O)2NH2 Susan R. Anderson and Bruce S. Ault
1425-1440
Ab Initio Quantum Chemical Study of the Coordination Preferences and Catalytic
Role of Cu+ Ions in the Dehydration Reactions of Hydroxyformaldoxime Conformers
and the Oxidation of HCN to Hydroxyformaldoxime by Hydrogen Peroxide
Dimitrios A. Pantazis, Athanassios C. Tsipis, and Constantinos A. Tsipis
1441-1449
N-Amination of Peptides: A Theoretical Study Carlos Aleman
1450-1457
An ab Initio Study of the Interaction of SCN- with a Silver Electrode: The
Prediction of Vibrational Frequencies F. Tielens, M. Saeys, E. Tourwe, G. B.
Marin, A. Hubin, and P. Geerlings
GENERAL PHYSICAL CHEMISTRY
1458-1464
Photodecarboxylation Study of Carboxy-Substituted N-Alkylphthalimides in Aqueous
Solution: Time Resolved UV-Vis Spectroscopy and Conductometry Helmut Gorner ,
Michael Oelgemoller and Axel G. Griesbeck
1465-1472
Dehydrogenation vs Oxygenation in Photosensitized Oxidation of 9-Substituted 10-
Methyl-9,10-dihydroacridine in the Presence of Scandium Ion Shunichi Fukuzumi,
Shunsuke Fujita, Tomoyoshi Suenobu, Hiroshi Imahori, Yasuyuki Araki, and Osamu Ito