The Journal of Physical Chemistry A, 1999, V 103, N 50, 16
December.
LETTERS
10665-10669
Spectroscopic Observation of Ion-Induced Water Dimer Dissociation
in the X-·(H2O)2 (X = F, Cl, Br, I)
Clusters
Patrick Ayotte, Steen B. Nielsen, Gary H. Weddle, and Mark A. Johnson
, Sotiris S. Xantheas
10670-10673
A Mechanical Means to Produce Intense Beams of Slow Molecules
Manish Gupta and Dudley Herschbach
FEATURE ARTICLE
10674-10690
Ab Initio Calculations of Vibronic Spectra and Dynamics
for Small Polyatomic Molecules: Role of Duschinsky Effect
A. M. Mebel, M. Hayashi, K. K. Liang, and S. H. Lin
ARTICLES
DYNAMICS AND RELAXATION
10691-10698
Theoretical Study of Two-Photon above Threshold Dissociation and
Related Processes in Na2+ and
Li2+
Sylvie Magnier , Maurizio Persico , Naseem Rahman
10699-10707
Theory of the Self-Exchange Electron Transfer in the Dioxygen/Superoxide
System in Water
Ernst D. German, Alexander M. Kuznetsov, Irina Efremenko, and Moshe Sheintuch
10708-10712
IR Spectroscopy of Hydrogen-Bonded Methanol: Vibrational and Structural
Relaxation on the Femtosecond Time Scale
R. Laenen, G. M. Gale, and N. Lascoux
10713-10718
Velocity of N2 upon Dissociation of N2O in
N2O·(H2O)mI
Suketu R. Gandhi
10719-10729
Molecular Dynamics Study of Dielectric Properties of Water-Dimethyl
Sulfoxide Mixtures
Munir S. Skaf
10730-10736
Subpicosecond Ring Opening of 7-Dehydrocholesterol Studied by
Ultrafast Spectroscopy
Neil A. Anderson, Joseph J. Shiang, and Roseanne J. Sension
10737-10743
Investigation of the Solvation Dynamics of an Organic Dye in Polar
Solvents Using the Femtosecond Transient Grating Technique
Jean-Claude Gumy,Olivier Nicolet, and Eric Vauthey
10744-10748
Molecular Dynamics Study of Water-Acetonitrile Mixtures
Raymond D. Mountain
10749-10754
Novel Information about Vibrational Relaxation in Liquids Using
Time-Resolved Stokes Probing after Picosecond IR Excitation
G. Seifert, R. Zürl, and H. Graener
10755-10763
Orientation-Dependent Electron Transfer Processes in Fullerene-Aniline
Dyads
K. George Thomas, V. Biju, D. M. Guldi, Prashant V. Kamat, and M. V. George
10764-10775
31P and 23Na Solid-State NMR Studies of Cation
Dynamics in HT-Sodium Orthophosphate and the Solid Solutions
(Na2SO4)x-(Na3PO4)1-x
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
10783-10788
Temperature of Multibubble Sonoluminescence in Water
Yuri T. Didenko, William B. McNamara III, and Kenneth S. Suslick
10789-10797
Circular Dichroic Triplet-Singlet Difference Spectroscopy.
1. Analysis of Dichroic Components in Optically Detected Magnetic
Resonance
Gabrielle M. Owen and Arnold J. Hoff
10798-10804
Radical Cation of 2,5-Dimethyl-2,4-hexadiene: Resonance Raman
Spectrum and Molecular Orbital Calculations
Gurusamy Balakrishnan, Jesper F. Offersgaard, and Robert Wilbrandt
10805-10812
A More Reliable Absolute Shielding Scale for Chlorine: Combined
Experimental and Theoretical Approach
Myrlene Gee, Roderick E. Wasylishen, and Aatto Laaksonen
10813-10818
Isotopic Studies, Structure and Modeling of the Nitrous Oxide-Acetylene
Complex
Rebecca A. Peebles, Sean A. Peebles, and Robert L. Kuczkowski, Helen O. Leung
10819-10824
Photodecomposition of MnO4-: A Theoretical Study
Gennady L. Gutsev, B. K. Rao, and P. Jena
10825-10832
Effects of Finite Rf Pulses and Sample Spinning Speed in Multiple-Quantum
Magic-Angle Spinning (MQ-MAS) and Multiple-Quantum Quadrupolar
Carr-Purcell-Meiboom-Gill Magic-Angle Spinning (MQ-QCPMG-MAS) Nuclear
Magnetic Resonance of Half-Integer Quadrupolar Nuclei
Flemming H. Larsen and Niels Chr. Nielsen
10833-10841
Ultraviolet Photoelectron Spectroscopy of o-, m-, and p-Halobenzyl Anions
Joseph B. Kim, Paul G. Wenthold, and W. C. Lineberger
10842-10845
Photophysical Studies of 1,2-C70H2
Angelo F. Benedetto, Sergei M. Bachilo, R. Bruce Weisman,
Jamie R. Nossal, and
10846-10850
Gas-Phase Reactions of Nickel and Nickel Oxide Clusters with Nitrogen Oxides.
3. Reactions of Cations with Nitric Oxide
W. D. Vann, R. C. Bell, and A. W. Castleman, Jr.
10851-10858
Raman Spectroscopic Study on Acetic Acid Clusters in Aqueous Solutions:
Dominance of Acid-Acid Association Producing Microphases
Nobuyuki Nishi, Takakazu Nakabayashi, and Kentaroh Kosugi
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
10859-10865
Stirring Effect on Bistability in a CSTR. 1. Experiments and
Simulations for the AsO33-/IO3-
Reaction
Fathei Ali, Peter Strizhak, and Michael Menzinger
10866-10873
Stirring Effect on Bistability in a CSTR. 2. Theoretical Analysis of
the Coalescence-Redispersion Model for One-Variable Systems
Peter Strizhak, Fathei Ali, and Michael Menzinger
10874-10883
An ab Initio Investigation of the Reactions of 1,1- and 1,2-Dichloroethane
with Hydroxyl Radical
Asit K. Chandra , Tadafumi Uchimaru
10884-10892
Structure and Reactivity Studies of CoHNO+ in the Gas Phase
Huiping Chen,
Denley B. Jacobson, and Ben S. Freiser
10893-10898
Kinetics and Reaction Mechanism of Hydroxyl Radical Reaction with Methyl
Formate
David A. Good, Jaron Hanson, and Joseph S. Francisco , Zhuangjie Li and Gill-Ran Leong
10899-10906
Mass Spectrometric Measurement Of the Ionization Energies and Cross Sections
Of Uranium and Plutonium Oxide Vapors
F. Capone, Y. Colle, J. P. Hiernaut, and C. Ronchi
10907-10914
Mode Specificity Study in Unimolecular Dissociation of Nonrotating
H2O, DHO, and MuHO Molecules
J. L. Llanio-Trujillo, J. M. C. Marques, and A. J. C. Varandas
10915-10920
Discovery of Novel Bromate-Sulfite pH Oscillators with Mn2+ or
MnO4- as a Negative-Feedback Species
Noriaki Okazaki, Gyula Rábai, and Ichiro Hanazaki
10921-10934
The Six-Membered Intramolecular Hydrogen Bond Position as a Switch for
Inducing an Excited State Intramolecular Proton Transfer (ESIPT) in Esters
of o-Hydroxynaphthoic Acids
Javier Catalán, Juan C. del Valle, José Palomar, Cristina Díaz, and José L. G. de Paz
10935-10944
Spectroscopic and Kinetic Study of the Cl-S(CH3)2
Adduct
S. P. Urbanski and P. H. Wine
10945-10954
Experimental and Theoretical Study of the Formation of Silicon-Carbon Ion
Species in Gaseous Silane/Ethene Mixtures
Paola Antoniotti, Carlo Canepa, Lorenza Operti, Roberto Rabezzana, Glauco Tonachini, and Gian Angelo Vaglio
10955-10960
Intramolecular Singlet and Triplet Energy Transfer in a Ruthenium(II)
Diimine Complex Containing Multiple Pyrenyl Chromophores
Daniel S. Tyson and Felix N. Castellano
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
10961-10968
Theoretical Studies of the Substitution Patterns in Heterofullerenes
C60-xNx
and C60-xBx
(x = 2-8)
10969-10974
Bonding of NO2 to the Au Atom and Au(111) Surface:
A Quantum Chemical Study
Xin Lu, Xin Xu, Nanqin Wang, and Qianer Zhang
10975-10980
Small Charged Water Clusters: Anions
Yulia V. Novakovskaya and Nikolai F. Stepanov
10981-10992
A Theory of Electron Transfer and Steady-State Optical Spectra
of Chromophores with Varying Electronic Polarizability
Dmitry V. Matyushov and Gregory A. Voth
10993-10997
Searching the Conformational Space of Cyclic Molecules:
A Molecular Mechanics and Density Functional Theory Study of 9-Crown-3
B. Jagannadh and Jagarlapudi A. R. P. Sarma
10998-11003
A DFT/Electron Localization Function (ELF) Study of the Bonding of
Phosphinidenes with N-Heterocyclic Carbenes
Gilles Frison and Alain Sevin
11004-11010
Stochastic Dynamics in Irreversible Nonequilibrium Environments.
3. Temperature-Ramped Chemical Kinetics
Frank L. Somer, Jr. and Rigoberto Hernandez
11011-11019
Density Functional and MP2 Studies of Germylene Insertion into C-H,
Si-H, N-H, P-H, O-H, S-H, F-H, and Cl-H Bonds
Ming-Der Su and San-Yan Chu
11020-11025
Matrix-Isolation FT-IR Studies and Theoretical Calculations of Different
Types of Hydrogen-Bonding: 2-Hydroxypyridine/2-Oxopyridine Complexed with HCl
A. Dkhissi, L. Houben, R. Ramaekers, L. Adamowicz, and G. Maes
11026-11033
Ab Initio Calculation of the Heats of Formation of Nitrosamides:
Comparison with Nitramides Zhi Chen and Tracy P. Hamilton
11034-11039
Ab Initio MO Study of Diverse Si3H3+ Isomers
Gantasala
Naga Srinivas and Eluvathingal D. Jemmis , Anatoli A. Korkin and Paul von R. Schleyer
11040-11044
Ab Initio Study of Unimolecular Decomposition of Nitroethylene
Asta Gindulyt and Lou Massa , Lulu Huang and Jerome Karle
11045-11051
Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition:
A Density Functional Theory Study
Asta Ginduly and Lou Massa, Lulu Huang and Jerome Karle
11052-11059
p-Quinone Dimers: H-Bonding vs Stacked Interaction. Matrix-Isolation
Infrared and ab Initio Study
A. M. Plokhotnichenko, E. D. Radchenko, S. G. Stepanian, and L. Adamowicz
11060-11079
A Smooth Solvation Potential Based on the Conductor-Like Screening Model
Darrin M. York and Martin Karplus
11080-11088
Potential Energy Surfaces for LiH2 and Photochemical
Reactions Li*+ H2 LiH + H
Hyo Sug Lee and Yoon Sup Lee , Gwang-Hi Jeung
11089-11095
Photodissociation of N2O. I. Ab Initio Potential Energy
Surfaces for the Low-Lying Electronic States 1A',
2 1A', and 1 1A' '
Alex Brown, Pedro Jimeno, and Gabriel G. Balint-Kurti
11096-11103
First-Principles Calculations of Pyridines: From Monomer to Polymer
Mariana E. Vaschetto , Bernardo A. Retamal, and Andrew P. Monkman , Michael Springborg
11104-11108
Ab Initio Study of Energetics of Protonation and Hydrogen Bonding o
f Pyridine N-Oxide and Its Derivatives
Mariusz Makowski, Adam Liwo, Roman Wróbel, and Lech Chmurzy
11109-11114
Thermochemistry of N3O2-
John W. Torchia, Kelly O. Sullivan, and Lee S. Sunderlin
11115-11120
Cu+ in Liquid Ammonia and in Water: Intermolecular
Potential Function and Monte Carlo Simulation
Harno D. Pranowo, A. H. Bambang Setiaji, and Bernd M. Rode
11121-11125
Heats of Formation for GeHn (n = 1-4) and
Ge2Hn (n = 1-6)
Alessandra Ricca and Charles W. Bauschlicher, Jr.
11126-11129
Heats of Formation for POn and
POnH (n = 1-3)
Charles W. Bauschlicher, Jr.
11130-11135
A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals
Philippe Lahorte, Frank De Proft, Freddy Callens, Paul Geerlings, and
Wim Mondelaers
11136-11144
Photophysics and Photochemistry of a Lignin-like Quinoid Dimer,
4,4'-Dimethoxybiphenyl-2,5,2',5'-bisquinone, in Relation to Color Alteration
of Woody Materials Exposed to Daylight
Stéphane Béarnais-Barbry, Roland Bonneau, and Alain Castellan
11145-11160
Intermolecular Coulombic Decay of Molecular Clusters: Identification of
the Decay Mechanism Using a New Hole-Population Analysis
J. Zobeley and L. S. Cederbaum, F. Tarantelli
11161-11171
Fluorinated Organosilicon Cations: A Comparison of Potential Energy
Surfaces for SiC2Xn+ where
X Is H or F and n = 1, 3, and 5
Anthony E. Ketvirtis, Diethard K. Bohme, and Alan C. Hopkinson
11172-11180
Extended Near-Infrared Resonance Raman Investigations of an Organic
Mixed-Valence System: Diazatetracyclodiene Radical Cation
Robert D. Williams and Joseph T. Hupp , Michael T. Ramm and Stephen F. Nelsen
11181-11187
Structure and Properties of p-Aminophenoxyl Radical
Daniel M. Chipman
11188-11193
Sandwich-Type Complexes of Alkaline-Earth Metal Cations with a
Bisstyryl Dye Containing Two Crown Ether Units
Evgeny N. Ushakov, Sergei P. Gromov, Olga A. Fedorova, Yuliya V. Pershina,
Michael V. Alfimov, Francesco Barigelletti, Lucia Flamigni, and Vincenzo Balzani
11194-11199
Ab Initio Calculations of Absolute pKa Values in Aqueous Solution
I. Carboxylic Acids
Clarissa O. da Silva, Edilson C. da Silva, and Marco Antonio Chaer Nascimento
11200-11211
Diaminocarbenes; Calculation of Barriers to Rotation about
Ccarbene-N Bonds, Barriers to Dimerization,
Proton Affinities, and 13C NMR Shifts
Roger W. Alder and Michael E. Blake , Josep M. Oliva
GENERAL PHYSICAL CHEMISTRY
11212-11220
Multielectron Oxidation of Anthracenes with a One-Electron Oxidant via
Water-Accelerated Electron-Transfer Disproportionation of the Radical
Cations as the Rate-Determining Step
Shunichi Fukuzumi, Ikuo Nakanishi, and Keiko Tanaka
11221-11226
Polymerization Mechanism of Di(benzylidene)tetrathiapentalenes into
Linearly Extended TTF Polymers
Philippe Hapiot,1a Fouad Salhi,1b Bernadette Divisia-Blohorn,1c and Harald Müller,1b
11227-11236
Photophysical and Electron Transfer Properties of
C60(C6H5)5OH and
C60(C6H4F)5OH:
A Laser Flash Photolysis and Pulse Radiolysis Study
Dipak K. Palit, H. Mohan, Paul R. Birkett, and Jai P. Mittal
11237-11245
Asphaltene Molecular Size and Structure
Henning Groenzin and Oliver C. Mullins
11246-11249
HSAB Analysis of Charge Transfer in the Gas-Phase Acid-Base
Equilibria of Alkyl-Substituted Alcohols
Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras
COMMENTS
11250-11251
Comment on "Supercritical Fluid Tuning of Reactions Rates:
the Cis-Trans Isomerization of 4-4'-Disubstituted Azobenzenes"
Tsutomu Asano, Hideo D. Takagi, and Toshinori Usui
11252-11252
Reply to Comment on "Supercritical Fluid Tuning of Reaction Rates:
The Cis-Trans Isomerization of 4-4'-Disubstituted Azobenzenes"
A. K. Dillow, J. S. Brown, C. L. Liotta, and C. A. Eckert