The Journal of Physical Chemistry A, 2000, V 104, N 22, 8 June.


FEATURE ARTICLE

5161-5175 Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics M. Ben-Nun, Jason Quenneville, and Todd J. Martínez
ARTICLES

DYNAMICS AND RELAXATION
5176-5180 Fast Energy Transfer of Charge-Transfer Triplet Excited State (3CT) of [Ru(bpy)3](PF6)2 to Os2+ at Short Distances in the Crystal Minoru Tsushima, Noriaki Ikeda, Koichi Nozaki, and Takeshi Ohno 5181-5189 Ultrafast Relaxation Processes of Triarylpyrylium Cations Vidmantas Gulbinas, Dimitra Markovitsi, Thomas Gustavsson, Renata Karpicz, and Michèle Veber 5190-5196 Effects of Anions on the NMR Relaxation of Pyridinium and Di-tert-Butylpyridinium Ions in Acid Solution. Implications for Chemisorption on Solid Acids Dan Frcaiu, Marta Lezcano, and Povilas Lukinskas , David H. Waldeck 5197-5203 Migration of a Proton as a Function of Solvation within {ROH}n{H2O}H+ Cluster Ions: Experiment and Theory Michael M. Y. Lyktey, Robert L. DeLeon, Kevin S. Shores, Thomas R. Furlani, and James F. Garvey
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
5204-5212 Binding Energies and Structures of NaI-(CH3CN)n=1-9 Clusters: Theoretical Study of the Contact Ion Pair versus the Solvent-Separated Ion Pair Structures in a Molecular Cluster G. Grégoire, V. Brenner, and P. Millié 5213-5218 Zero-field Splitting of the Triplet Ground and Excited States of 7H-Benz[de]anthracen-7-ylidene in n-Hexane at 1.7 K: A Hole Burning Study B. Kozankiewicz, M. Aloshyna, and A. Sienkiewicz , M. Orrit andP. Tamarat , C. M. Hadad, J. R. Snoonian, and M. S. Platz 5219-5221 Observation of Vibronic Emission Spectrum of the Jet-Cooled 2,6-Difluorobenzyl Radical Sang Kuk Lee and Dae Youl Baek 5222-5229 Infrared and ab Initio Study of the Relative Stability and Geometry of the 3-Fluoropropene-Hydrogen Chloride van der Waals Complexes Z. Arp, W. A. Herrebout, J. Laane, and B. J. van der Veken
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
5230-5237 Kinetic Study of the OH + Isoprene and OH + Ethylene Reactions between 2 and 6 Torr and over the Temperature Range 300-423 K Bao Chuong and Philip S. Stevens 5238-5245 Wetting of Hydrophobic Organic Surfaces and Its Implications to Organic Aerosols in the Atmosphere Yinon Rudich, Ilan Benjamin, Ron Naaman, Elan Thomas, Sofia Trakhtenberg, and Rachel Ussyshkin 5246-5253 Thermal Decomposition of Tin Tetrachloride Based on Cl- and Sn-Concentration Measurements Kazuo Takahashi, Andreas Kunz, Dirk Woiki, and Paul Roth 5254-5264 An Experimental Method for Testing Reactivity Models: A High-Pressure Discharge-Flow Study of H + Alkene and Haloalkene Reactions James S. Clarke, Neil M. Donahue, Jesse H. Kroll, Heather A. Rypkema, and James G. Anderson 5265-5268 Isomerization of Cubane Radical Cation Andrzej Marcinek, Jacek Rogowski, and Jerzy Gbicki , Guo-Fei Chen and Ffrancon Williams 5269-5274 Kinetic Evidence for Accumulation of Stoichiometrically Significant Amounts of H2I2O3 during the Reaction of I- with IO3- Jesús Alberto Agreda B. , Richard J. Field and Nancy J. Lyons 5275-5280 Photocatalytic Water Oxidation in a Buffered Tris(2,2'-bipyridyl)ruthenium Complex-Colloidal IrO2 System Michikazu Hara, Chad C. Waraksa, John T. Lean, Bradley A. Lewis, and Thomas E. Mallouk
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
5281-5290 Polarizable Model Potential Function for Ion-Methanol Systems Setsuko Nakagawa 5291-5297 Structures of Furanosides: A Study of the Conformational Space of Methyl -D-Lyxofuranoside by Density Functional Methods Artem G. Evdokimov, Jan M. L. Martin, and A. Joseph Kalb (Gilboa) 5298-5301 A Computational Review of an Experimental Hint at Unusual Hydrogen Bonding in o-Cresol Cation Radical Carl Trindle 5302-5306 DFT Study of Zeolite LTA Structural Fragments: Double Four-Member Rings of Oxygen-Bridged Silicon and Aluminum Atoms Ellie L. Uzunova and Georgi St. Nikolov 5307-5319 Structure and Reactivity of Dinitrogen Pentoxide in Small Water Clusters Studied by Electronic Structure Calculations Jonathan P. McNamara and Ian H. Hillier 5320-5327 Atomic Mean Dipole Moment Derivatives and GAPT Charges Anselmo E. de Oliveira, Roberto L. A. Haiduke, and Roy E. Bruns 5328-5334 Temperature Dependence of the Deuterium Quadrupole Coupling Constants and the Correlation Times for Neat Formamide Mary J. Hansen, Mark A. Wendt, and Thomas C. Farrar 5335-5342 Comparison between Protonation, Lithiation, and Argentination of 5-Oxazolones: A Study of a Key Intermediate in Gas-Phase Peptide Sequencing Christopher F. Rodriquez, Tamer Shoeib, Ivan K. Chu, K. W. Michael Siu, and Alan C. Hopkinson 5343-5350 Ab Initio MCSCF Study on the Pseudo-Jahn-Teller Distortion from Planarity in Cycloheptatriene, Heptalene, and Heptafulvalene Azumao Toyota , Shiro Koseki and Masahiro Shiota 5351-5357 Density Functional Calculation of Structural and Vibrational Properties of Glycerol Riccardo Chelli, Francesco L. Gervasio, Cristina Gellini, Piero Procacci, Gianni Cardini, and Vincenzo Schettino 5358-5365 "Napoleon Hat" Structure of Tetraatomic Molecules. A Combined Photoelectron Spectroscopy and Ab Initio Study of CAlSi2- and Its Neutral Alexander I. Boldyrev , Xi Li and Lai-Sheng Wang 5366-5373 A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State Markus Woeller, Stefan Grimme, and Sigrid D. Peyerimhoff , David Danovich, Michael Filatov, and Sason Shaik 5374-5379 Electronic Structure of the 3d Metal Monoxide Anions Gennady L. Gutsev, B. K. Rao, and P. Jena
GENERAL PHYSICAL CHEMISTRY
5380-5387 Theoretical Study of Pu and Cs Incorporation in a Mono-silicate Neodymium Fluoroapatite Ca9Nd(SiO4)(PO4)5F2 C. Meis, J. D. Gale, L. Boyer, J. Carpena, and D. Gosset 5388-5395 Analysis of Fluorometric Titration Curves Eugene Novikov, Agnieszka Stobiecka, and Noël Boens 5396-5400 Infinite-Dilution Partial Molar Properties of Naphthalene and Biphenyl in Carbon Dioxide from Supercritical Fluid Chromatography: Composition Effects in the Stationary Phase Young-Pyo Jeon, Michal Roth, and Yong Jung Kwon