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