The Journal of Physical Chemistry A, 2000, V 104, N 42, 26 October.

ARTICLES

DYNAMICS AND RELAXATION
 9397-9402 
Non-Statistical Chemical Reactions: The Isomerization over Low
Barriers in Methyl and Ethyl Cyclohexanones Tomas Baer and Alan
R. Potts 

 9403-9407 
Decay Dynamics of H Atoms in Solid Hydrogen at 4.2 K.
Controlling Factor of Tunneling Reaction H + para-H2 
para-H2 + H Tetsuo Miyazaki, Shoji Mori, Toshimitsu Nagasaka,
Jun Kumagai, Yasuyuki Aratono, and Takayuki Kumada

9408-9414 
Tunable Photophysical Properties of Two
2,2'-Bipyridine-Substituted Pyrene Derivatives Tirapattur
Soujanya, Annie Philippon, Stéphanie Leroy, Martine Vallier,
and Frédéric Fages 

 9415-9427 
Molecular Dynamics of Monomeric Water Dissolved in Very
Hydrophobic Solvents: the Current State of the Art of
Vibrational Spectroscopy Analyzed from Analytical Model and MD
Simulations Y. Danten, T. Tassaing, and M. Besnard

9428-9435 
Infrared Chemiluminescence Study of the Reaction of Hydroxyl
Radical with Acetaldehyde and the Secondary Reactions of Acetyl
Radical with NO2, OH, and H Nadezhda I. Butkovskaya and Donald
W. Setser 

 9436-9442 
Photodissociation of Acetone in Air: Dependence on Pressure and
Wavelength. Behavior of the Excited Singlet State Martin Emrich
and Peter Warneck 

 9443-9447 
Conformational Flexibility of the Disaccharide
-D-Manp-(13)--D-Glcp-OMe Employing
Molecular Dynamics Simulations and trans-Glycosidic 3JC,H from
NMR Experiment Christer Höög and Göran Widmalm 

 9448-9453 
Incorporation of Thermal Rotation of Drifting Ions into
Mobility Calculations: Drastic Effect for Heavier Buffer Gases
Alexandre A. Shvartsburg, Stefan V. Mashkevich, and K. W.
Michael Siu 

 9454-9458 
Energy Transfer in Li*(3p)-H2 Collisions Solomon Bililign and
Brian C. Hattaway , Neri Geum , Gwang-Hi Jeung 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 9459-9466 
Photochemical Syn-Anti Isomerization Reaction in
1-Methyl-N4-hydroxycytosine. An Experimental Matrix Isolation
and Theoretical Density Functional Theory Study Tetyana
Stepanenko, Leszek Lapinski, Andrzej L. Sobolewski, Maciej J.
Nowak, and Borys Kierdaszuk 

 9467-9480 
Temperature and Pressure Dependence of Line Widths and
Integrated Absorption Intensities for the O2 ag - X3
g- (0,0) Transition Stuart M. Newman and Andrew J.Orr-Ewing , 
David A. Newnham and John Ballard 

 9481-9488 
NMR Paramagnetic Relaxation Enhancement: ZFS-Limit Behavior for
S = 3/2 J. C. Miller, S. M. Abernathy, L. L. Lohr, and R. R.
Sharp 

 9489-9493 
Complete Structure of Gauche 1,1,2,2-Tetrafluoroethane
Determined by Microwave Spectroscopy Belén Maté, Angela Hight
Walker, and R. D. Suenram , Norman C. Craig 

 9494-9499 
Investigation of Solvent Isotope Effects on Raman and
Fluorescence Intensity of LDS750 in CH3OH and CD3OD Fritz J.
Knorr, Mark H. Wall, and Jeanne L. McHale 

 9500-9505 
Surface-Enhanced Raman Spectra of Phthalimide. Interpretation
of the SERS Spectra of the Surface Complex Formed on Silver
Islands and Colloids R. F. Aroca and R. E. Clavijo , M. D.
Halls and H. B. Schlegel 

 9506-9511 
Electronic Absorption Spectra of HXeCl, HXeBr, HXeI, and HXeCN
in Xe Matrix Jussi Ahokas, Kari Vaskonen, Jussi Eloranta, and
Henrik Kunttu 

 9512-9517 
Emission Peak Shifts of a Dipolar Solute Dissolved in
Nondipolar Solvents: A Quantitative Measure of
Quadrupole-Dipole Interactions in Supercritical CO2 Mazdak
Khajehpour and John F. Kauffman 

 9518-9524 
Magic Numbers in Silicon Dioxide-Based Clusters Can Xu, Wenning
Wang, Wingham Zhang, Jun Zhuang, Lei Liu, Qingyu Kong, Li Zhao,
Yingcai Long, Kangnian Fan, Shixiong Qian, and Yufen Li

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 9525-9534 
Photochemistry of 4-Chloroaniline in Solution. Formation and
Kinetic Properties of a New Carbene,
4-Iminocyclohexa-2,5-dienylidene Khaled Othmen, Pierre Boule,
Beata Szczepanik, Krystyna Rotkiewicz, and Gottfried Grabner

9535-9541 
Theoretical Study of the CF2=CH2  HF + CFCH
Reaction Alexander M. da Silva, Graciela Arbilla, and Edilson
C. da Silva 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 9542-9555 
Molecular Dynamics and DFT Studies of Intermolecular Hydrogen
Bonds between Bifunctional Heteroazaaromatic Molecules and
Hydroxylic Solvents A. Kyrychenko, Y. Stepanenko, and J. Waluk

9556-9565 
Characterization of Protonated Formamide-Containing Clusters by
Infrared Spectroscopy and Ab Initio Calculations: I.
O-Protonation C.-C. Wu, J. C. Jiang, I. Hahndorf, C. Chaudhuri,
Y. T. Lee, and H.-C. Chang 

 9566-9572 
Theoretical and Experimental Characterization of Cr-L Multiple
Bonds (L = O, N, and C) Chih-Chieh Wang, Ting-Hua Tang, and Yu
Wang 

 9573-9580 
How Does Ammonium Interact with Aromatic Groups? A Density
Functional Theory (DFT/B3LYP) Investigation Wei-Liang Zhu,
Xiao-Jian Tan, Chum Mok Puah, Jian-De Gu, Hua-Liang Jiang,
Kai-Xian Chen, Clifford E. Felder, Israel Silman, and Joel L
Sussman 

 9581-9590 
Structures, Rotation Barrier, and Thermodynamic Properties
Hf298, S298, and Cp(T) of Chloromethyl
Hypochlorites CH3OCl, CH2ClOCl, CHCl2OCl, and CCl3OCl Dawoon
Jung, Chung-Ju Chen, and Joseph W. Bozzelli 

 9591-9599 
Vibronic Model Hamiltonian for the Study of the Near-IR-Visible
Optical Properties of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]m+
(m = 4, 5): Charge Localization and Electroabsorption Spectra
Alessandro Ferretti, Roberto Improta, Alessandro Lami, and
Giovanni Villani 

 9600-9604 
Solvent Effects on 15N NMR Shielding of 1,2,4,5-Tetrazine and
Isomeric Tetrazoles: Continuous Set Gauge Transformation
Calculation Using the Polarizable Continuum Model Marlon N.
Manalo, Angel C. de Dios, and Roberto Cammi 

 9605-9612 
Ab Initio Investigation of the Temporary Anion States of
Perfluoroethane M. F. Falcetta , Y. Choi , K. D. Jordan

9613-9618 
Li+ Ion Affinities of Global-Warming Perfluorocarbons Sundaram
Arulmozhiraja and Toshihiro Fujii 

 9619-9624 
Acidity of Organic Molecules in the Gas Phase and in Aqueous
Solvent Igor A. Topol, Gregory J. Tawa, Richard A. Caldwell,
Michael A. Eissenstat, and Stanley K. Burt 

 9625-9629 
Competition between Even and Odd Fullerenes: C118, C119, and
C120 Patrick W. Fowler, Thomas Heine, and Francesco Zerbetto

9630-9635 
Electron Density as a Descriptor of Thermal Molecular Size John
Bentley 

 9636-9645 
Ab Initio Study of the Conformational Dependence of the
Nonplanarity of the Peptide Group Michael Ramek , Ching-Hsing
Yu, Joshua Sakon, and Lothar Schäfer 

GENERAL PHYSICAL CHEMISTRY

 9646-9652 
Formation of Intramolecular Three-Electron-Bonded 2/1
* Radical Cations upon Reduction of Dialkylsulfinyl
Sulfides by H-Atoms Kamal Kishore, Elke Anklam, Ahmed Aced, and
Klaus-Dieter Asmus