Journal of Physical Chemistry A, 1999, V 103, N 48, 2 December.

LETTERS


9565-9568
Novel Rare Gas Ions BXe+, BKr+, and BAr+ 
Formed in a Halogen/Rare Gas Exchange Reaction 
Jere T. Koskinen and R. Graham Cooks 

9569-9572
Preparation of Less Volatile Solute Molecules and Clusters in the 
Gas Phase through Selective Vibrational Excitation of Solvent in Liquid Beam
of Solution 
Noriko Horimoto, Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow 

9573-9578
When Gold Is Not Noble:  Nanoscale Gold Catalysts 
A. Sanchez, S. Abbet, U. Heiz, W.-D. Schneider, H. Häkkinen, 
R. N. Barnett, and Uzi Landman 



ARTICLES




DYNAMICS AND RELAXATION


9579-9590
Computer Simulation Study of the Density and Temperature Dependence 
of Fundamental and Overtone Vibrational Dephasing in Nitrogen:  Interplay
between Different Mechanisms of Dephasing 
N. Gayathri and B. Bagchi 

9591-9600
Spatially Resolved Thermalization Dynamics of Electronically Photoexcited 
Azulene Probed by a Molecular Integrated Thermometer 
Toshiya Okazaki, Noboru Hirota, Toshi Nagata, Atsuhiro Osuka, and Masahide Terazima 

9601-9604
Intramolecular Electron Hopping in Double Carbazole Molecules Studied by 
the Fluorescence-Detected Magnetic Field Effect 
N. Kh. Petrov and M. V. Alfimov, M. F. Budyka and T. N. Gavrishova, H. Staerk 

9605-9613
Two-Photon Ionization of 1,5-Anthraquinonedisulfonate via Photoinduced 
Electron Transfer 
Martin Goez and Valentin Zubarev 

9614-9625
Effects of Matrix Temperature and Rigidity on the Electronic Properties o
f Solvatochromic Molecules:  Electroabsorption of Coumarin 153 
Arindam Chowdhury, Sarah A. Locknar, Lavanya L. Premvardhan, and Linda A. Peteanu 

9626-9635
Quantum Yield Switching of Fluorescence by Selectively Bridging Single 
and Double Bonds in Chalcones:  Involvement of Two Different Types of Conical
Intersections 
Knut Rurack, Marina L. Dekhtyar, Julia L. Bricks, Ute Resch-Genger, and
Wolfgang Rettig 


SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS


9636-9643
A Tyrosyl Radical in an Irradiated Single Crystal of 
N-Acetyl-L-tyrosine Studied by X-band cw-EPR,
High-Frequency EPR, and ENDOR Spectroscopies 
Alberto Mezzetti, Anna Lisa Maniero, Marina Brustolon, and Giovanni Giacometti 
, Louis Claude Brunel 

9644-9653
Ground-State Proton-Transfer Tautomer of the Salicylate Anion 
D. M. Friedrich, Z. Wang, and A. G. Joly , K. A. Peterson , P. R. Callis 

9654-9660
Molecular Structure of Dimethyl Sulfoxide in DMSO-Intercalated Kaolinites at 298 
and 77 K 
Ray L. Frost, Janos Kristof, Erzsebet Horvath, and J. Theo Kloprogge 

9661-9668
Low-Temperature Matrix Isolation Studies of BCl(N3)2:  I
nfrared Spectra and Photolysis Processes 
Michael J. Travers, Erika L. Eldenburg, and Julanna V. Gilbert 

9669-9677
Experimental and Theoretical Study of the Spin-Spin Coupling Tensors in Methylsilane 
Jaakko Kaski, Perttu Lantto, Tapio T. Rantala, Jyrki Schroderus, Juha Vaara, and
Jukka Jokisaari 

9678-9686
Luminescence of N-Arylbenzamides in Low-Temperature Glasses 
Frederick D. Lewis and Weizhong Liu 

9687-9692
ZEKE and Hole-Burning Spectroscopy of the Rotational Isomers of Resorcinol·CO 
Wolf D. Geppert, Caroline E. H. Dessent, and Klaus Müller-Dethlefs 

9693-9701
Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical 
Density Functional Theory 
Attila Bérces , Tomoo Nukada, Peter Margl and Tom Ziegler 

9702-9705
A Novel Application of para H2:  the Reversible Addition/Elimination 
of H2 at a Ru3 Cluster Revealed by the Enhanced NMR
Emission Resonance from Molecular Hydrogen 
 S. Aime, W. Dastrù, R. Gobetto, A. Russo, A. Viale, and D. Canet 

9706-9711
Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue:  
Hydrogen Bonding in 2-Amino-1-phenylethanol and Its Singly Hydrated Complex
Richard J. Graham, Romano T. Kroemer, Michel Mons, Evan G. Robertson,
Lavina C. Snoek, and John P. Simons 

9712-9716
Electronic Spectra of the Carbon Chain Anions 
C2n-1H-
(n = 5-8) in the Gas Phase 
M. Tulej, F. Güthe, M. Schnaiter, M. V. Pachkov,D. A. Kirkwood, and 
J. P. Maier, G. Fischer 


KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY


9717-9730
Investigation of the Heterogeneous Reactivity of HCl, HBr, and HI on Ice Surfaces 
Stephen B. Barone, Mark A. Zondlo and Margaret A. Tolbert 

9731-9769
Analysis of Tertiary Butyl Radical + O2, Isobutene + HO2, 
Isobutene + OH, and Isobutene-OH Adducts + O2:  A Detailed
Tertiary Butyl Oxidation Mechanism 
Chiung-Ju Chen and Joseph W. Bozzelli 

9770-9779
Atmospheric Lifetimes and Global Warming Potentials of Hydrofluoroethers:  R
eactivity toward OH, UV Spectra, and IR Absorption Cross Sections 
Vladimir L. Orkin, Eric Villenave, Robert E. Huie, and Michael J. Kurylo 

9780-9782
Effect of Methyl Ketones in the Belousov-Zhabotinskii Reaction 
Igal Berenstein, Jesús Ágreda, and Daniel Barragán 

9783-9793
Classical Dynamics Study of the Unimolecular Decomposition of C
H3SH+ 
Emilio Martínez-Núñez and Saulo A. Vázquez 

9794-9804
Pyrene Photochemistry in Solid n-Alkane Matrices:  
Comparisons with Liquid-Phase Reactions 
Oscar E. Zimerman and Richard G. Weiss 

9805-9814
Absolute and Site-Specific Abstraction Rate Coefficients for Reactions 
of Cl with CH3CH2OH, CH3CD2OH,
and CD3CH2OH between 295 and 600 K 
Craig A. Taatjes, Lene K. Christensen, Michael D. Hurley, and Timothy J. Wallington 


MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY


9815-9820
Anisole as an Ambidentate Ligand:  Ab Initio Molecular Orbital Study of 
Alkali Metal Cations Binding to Anisole
John B. Nicholas and Benjamin P. Hay 

9821-9829
Ab Initio and Density Functional Calculations of the Energies of the Singlet a
nd Triplet Valence Excited States of Pyrazine 
Peter Weber and Jeffrey R. Reimers 

9830-9841
Ab Initio and Density-Functional Calculations of the Vibrational 
Structure of the Singlet and Triplet Excited States of Pyrazine 
Peter Weber and Jeffrey R. Reimers 

9842-9846
Effects of Reduced Coordination Number for Ca on the Electron 
Redistribution during Ca-O-Si Bridge Bonding from CaO or Ca(OH)2
and SiO2 
Yasuhiro Fujiwara, Tetsuhiko Isobe, and Mamoru Senna, Junzo Tanaka 

9847-9852
G2(MP2) Molecular Orbital Study of [H3AlXH3]- 
(X = C, Si, and Ge) and H3AlYH3 (Y = N, P, and As)
Complexes  Hafid Anane, Abdellah Jarid, and Abderrahim Boutalib 

9853-9856
Isomerism and Novel Magnetic Order in Mn13 Cluster 
S. K. Nayak and M. Nooijen , P. Jena 

9857-9863
A Novel Approach Using DFT to Explain the Selective Permeation 
of Small Gaseous Molecules through Y-Type Zeolite Membrane 
Abhijit Chatterjee and Takashi Iwasaki 

9864-9871
A Theoretical Study of the Low-Lying Excited States of trans- 
and cis-Urocanic Acid
Christopher S. Page, Manuela Merchán, and Luis Serrano-Andrés 
, Massimo Olivucci 

9872-9882
Transferable ab Initio Intermolecular Potentials. 1. Derivation from 
Methanol Dimer and Trimer Calculations 
Wijnand T. M. Mooij, Frans B. van Duijneveldt,
Jeanne G. C. M. van Duijneveldt-van de Rijdt,and Bouke P. van Eijck 

9883-9890
Transferable ab Initio Intermolecular Potentials. 2. Validation and A
pplication to Crystal Structure Prediction 
Wijnand T. M. Mooij, Bouke P. van Eijck, and Jan Kroon 

9891-9898
Competitive Gas-Phase Solvation of Alkali Metal Ions by Water and Methanol 
Steen Brndsted Nielsen, Michel Masella, Paul Kebarle 

9899-9905
Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) 
Ions. A Density Functional Theory Study 
Michael Hartmann, Timothy Clark, and Rudi van Eldik 

9906-9912
Successive Change in Conformation Caused by p-Y Groups in 
1-(MeSe)-8-(p-YC6H4Se)C10H6: 
Role of Linear Se···Se-C Three-Center-Four-Electron versus
n(Se)···n(Se) Two-Center-Four-Electron Nonbonded Interactions
Warô Nakanishi,  Satoko Hayashi, and  Tetsutaro Uehara 

9913-9920
Benzyne Thermochemistry:  A Benchmark ab Initio Study 
Roland Lindh, Anders Bernhardsson, and Martin Schütz 

9921-9924
Electronic Structure of the Fluorinated Fullerene C60F48 
L. G. Bulusheva, A. V. Okotrub, and O. V. Boltalina 

9925-9930
Classical Trajectory Calculations of Collision Energy Dependence of 
Partial Penning Ionization Cross Sections for
He*(23S) + CH3CN  He +
CH3CN+ + e- 
Tetsuji Ogawa and  Koichhno  

9931-9937 
Teoretical Studies of 2Lin (n = 1-4)
Gantasala Naga Srinivas,  Tracy P. Hamilton,  Jerry A. Boatz, and  Koop
ammertsma  

9938-9942 
C60 as Photosensitizing Electron-Transfer Mediator for Ion-Pair
Charge-Transfer Complexes between Borate Anions and Methyl Viologen Dication
Toshifumi Konishi,  Mamoru Fujitsuka,  Osamu Ito,  Yasumasa Toba, and Yoshiharu Usui  

9943-9957 
Infrared and Ultraviolet Spectroscopy of Water-Containing Clusters of Indole,
1-Methylindole, and 3-Methylindole 
Joel R. Carney and  Timothy S. Zwier 

9958-9965
Site Dependence of the Binding Energy of Water to Indole: Microscopic
Approach to the Side Chain Hydration of Tryptophan 
Michel Mons,  Iliana Dimicoli,  Benjamin Tardivel,  François Piuzzi, 
Valérie Brenner, and   Philippe Millié  

9966-9983 
 A Critical Validation of Density Functional and Coupled-Cluster Approaches
for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal
Complexes 
Markéta Munzarová and  Martin Kaupp  

9984-9994 
Protonated Ozone:  Structure, Energetics, and Nonadiabatic Effects 
Michele Ceotto,  Franco A. Gianturco, and  David M. Hirst  

9995-10003 
Infrared Spectral, Structural, and Conformational Studies of
Zwitterionic L-Tryptophan 
Xiaolin Cao and  Gad Fischer  

10004-10008 
C-H Activation at a Cationic Platinum (II) Center:  A
Quantum Chemical Investigation 
Hanne Heiberg,  Ole Swang,  Olav B. Ryan, and  Odd Gropen  

10009-10014 
Quadrupole and Octopole Moments of
Heteroaromatic Rings 
Robert J. Doerksen and  Ajit J. Thakkar  

10015-10020 
Binding Free Energy and Extraction Selectivity Calculations of A
nisole and Phenanthroline Spherands
Jaroslav Vacek and  Peter A. Kollman