Journal of Physical Chemistry A, 2003, V 107, N. 39, 2 October.

LETTERS
 
 
The Kinetic Isotope Effects in the Reactions of Four Ethene
Isotopologues with Chlorine and Bromine Atoms
Martin B. Enghoff, Philipp von Hessberg,
Claus J. Nielsen, and Matthew S. Johnson
pp 7667 - 7670;  
 
ARTICLES
 
DYNAMICS AND RELAXATION 
 
Kinetic Study and Determination of the Enthalpies of Activation
of the Dehydrogenation of Titanium- and Zirconium-Doped NaAlH4 and Na3AlH6
Tetsu Kiyobayashi, Sesha S. Srinivasan, Dalin Sun, and Craig M. Jensen
pp 7671 - 7674;  
 
 
Concentration-Dependent Isotope Effects in Electron
Transfer-Mediated Reactions Photocyanation
of Biphenyl and Dimethylbiphenyls
Roel Gronheid, Jacob Baggerman, and Gerrit Lodder
pp 7675 - 7683;  
 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Electronic Absorption and Fluorescence Properties
of 2,5-Diarylidene-Cyclopentanones
Robert E. Connors and Mine G. Ucak-Astarlioglu
pp 7684 - 7691;   
 
 
Determination of Absolute Configuration in Molecules with
Chiral Axes by Vibrational Circular Dichroism:
A C2-Symmetric Annelated Heptathiophene and
a D2-Symmetric Dimer of 1,1'-Binaphthyl
Teresa B. Freedman, Xiaolin Cao, Andrzej Rajca,
Hua Wang, and Laurence A. Nafie
pp 7692 - 7696;    
 
 
Two-Dimensional Correlation Infrared Spectroscopic Study
of N-Methylacetamide as a Function of Temperature
He Huang, Serghei Malkov, Michael Coleman, and Paul Painter
pp 7697 - 7703;  
 
 
Cavity Ringdown Spectroscopy of the A -  Electronic Transition
of the CH3C(O)O2 Radical
Sergey J. Zalyubovsky, Brent G. Glover, and Terry A. Miller
pp 7704 - 7712;   
 
 
Conformational and Structural Studies of Aminomethyl Cyclopropane
from Temperature Dependent FT-IR Spectra
of Rare Gas Solutions and ab Initio Calculations
James R. Durig, Chao Zheng, Robin D. Warren, Peter Groner,
Charles J. Wurrey, Todor K. Gounev, Wouter A. Herrebout,
and Benjamin J. van der Veken
pp 7713 - 7726; 
 
 
Conformations of Diethoxymethane: Matrix Isolation
Infrared and ab Initio Studies
V. Venkatesan, K. Sundararajan, and K. S. Viswanathan
pp 7727 - 7732;  
 
 
Identification of a New C3 Structure and Evidence for
the Coexistence of Two (Benzene)13 Cluster Isomers
in Free Jet Expansions: A Monte Carlo Study
David C. Easter
pp 7733 - 7742;  
  
Pickup and Photodissociation of Hydrogen Halides
in Floppy Neon Clusters
Petr Slaviek, Pavel Jungwirth, Marius Lewerenz,
N. Hendrik Nahler, Michal Farnik, and Udo Buck
pp 7743 - 7754;   
 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Experimental and Computational Studies of the Kinetics
and Mechanisms for C6H5 Reactions with Acetone-h6 and -d6
Y. M. Choi, J. Park, and M. C. Lin
pp 7755 - 7761;   
 
 
Kinetics of the Removal of OH(v = 1) and OD(v = 1)
by HNO3 and DNO3 from 253 to 383 K
David C. McCabe, Steven S. Brown, Mary K. Gilles,
Ranajit K. Talukdar, Ian W. M. Smith,
and A. R. Ravishankara
pp 7762 - 7769;   
 
 
Substituent Effects in the Reaction of OH Radicals
with Aromatics: Toluene
Guadalupe Albarran, J. Bentley, and Robert. H. Schuler
pp 7770 - 7774;   
 
 
Production of Fluorine-Containing Molecular
Species in Plasma-Generated Atomic F Flows
G. J. Stueber, S. A. Clarke, E. R. Bernstein,
S. Raoux, P. Porshnev, and T. Tanaka
pp 7775 - 7782;   
 
 
The Recombination of Propargyl Radicals and
Other Reactions on a C6H6 Potential
James A. Miller and Stephen J. Klippenstein
pp 7783 - 7799; 
 
Diffusion-Controlled Electron-Transfer
Reactions in Ionic Liquids
A. Skrzypczak and P. Neta
pp 7800 - 7803;   
 
 
Calculation of the Energetics for Oxidation
of Gas-Phase Elemental Hg by Br and BrO
J. A. Tossell
pp 7804 - 7808; 
 
 
The Atmospheric Fate of C3-C6 Hydroxyalkyl Nitrates
Keren Treves and Yinon Rudich
pp 7809 - 7817; 
 
 
Knudsen Cell Studies of the Reaction of Gaseous HNO3
with NaCl Using Less than a Single Layer
of Particles at 298 K: A Modified Mechanism
Rachel C. Hoffman, Margaret A. Kaleuati,
and Barbara J. Finlayson-Pitts
pp 7818 - 7826;
 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Theoretical Study of Structures, Energies, and
Vibrational Spectra of the Imidazole-Imidazolium System
Wiktor Tatara, Marek J. Wojcik, Jan Lindgren, and Michael Probst
pp 7827 - 7831; 
 
Theoretical Estimation of the Solvent Effect of the Lithium
Isotopic Reduced Partition Function Ratio
Hidekazu Watanabe, Kazuyo Yamaji, Akinari Sonoda,
Yoji Makita, Hirofumi Kanoh, and Kenta Ooi
pp 7832 - 7844;  
 
 
(OCS)3 van der Waals Complex: A Theoretical Study
H. Valdes and J. A. Sordo
pp 7845 - 7851; 
 
 
Anion-Water Clusters A-(H2O)1-6, A = OH, F, SH, Cl,
and Br. An Effective Fragment Potential Test Case
G. N. Merrill and S. P. Webb
pp 7852 - 7860;   
 
 
Theoretical Conformational Analysis for
Codeinone-6-oximes in Gas Phase and in Solution
Peter I. Nagy, Jozsef Kokosi, Andras Gergely, and Akos Racz
pp 7861 - 7868;  
 
 
Theoretical Study on the Aromaticity of the
Pyramidal MB6 (M = Be, Mg, Ca, and Sr) Clusters
Qian Shu Li and Qiao Jin
pp 7869 - 7873;  
 
 
Structures and Conformations of
((Trifluoroacetyl)imido)(trifluoromethyl)sulfur
Fluoride, CF3C(O)N=S(F)CF3
Angelika Hermann, Marta I. Mora Valdez, Edgardo H. Cutin,
Carlos O. Della Vedova, and Heinz Oberhammer
pp 7874 - 7878;  
 
 
Study of 1H NMR Spectra of Dinuclear Complexes of
Heavy Lanthanides with Phthalocyanines Based on
Separation of the Effects of Two Paramagnetic Centers
Naoto Ishikawa, Tomochika Iino, and Youkoh Kaizu
pp 7879 - 7884;  
 
 
Theoretical Studies on Mechanisms of Cycloaddition
Reaction between Dichlorovinylidene and Formaldehyde:
Concerted and Stepwise?
Xiuhui Lu and Yixuan Wang
pp 7885 - 7890; 
 
Role of Atomic Electronics in f-Element Bond Formation:
Bond Energies of Lanthanide and Actinide Oxide Molecules
John K. Gibson
pp 7891 - 7899;  
 
 
Striving to Understand the Properties of Universal
Nucleobases: A Computational Study of Azole Carboxamides
Shenna M. LaPointe and Stacey D. Wetmore
pp 7900 - 7910;    
 
 
Uracil-Adenine Dimer Connected by an Excess Electron
Stepan G. Stepanian, Abraham F. Jalbout,
Caitlin S. Hall, and Ludwik Adamowicz
pp 7911 - 7914; 
 
 
Molecular Interactions between Glycine and
H2O Affording the Zwitterion
Shinichi Yamabe, Naoko Ono, and Noriko Tsuchida
pp 7915 - 7922; 
 
Accurate Single-Valued Double Many-Body Expansion
Potential Energy Surface for Ground-State HN2
L. A. Poveda and A. J. C. Varandas
pp 7923 - 7930;  
 
 
Protonation Thermochemistry of ,-Alkane Diols
in the Gas Phase: A Theoretical Study
G. Bouchoux and F. Berruyer-Penaud
pp 7931 - 7937; 
 
 
Effects of Electron Correlation and Scalar Relativistic
Corrections on the Thermochemical
and Spectroscopic Properties of HOF
B. Ramachandran, Naga Srivani Vegesna,
and Kirk A. Peterson
pp 7938 - 7944; 
 
Effects of Substituents and Solvents on the Reactions
of Iminophosphorane with Formaldehyde:
Ab Initio MO Calculation and Monte Carlo Simulation
Ying Xue and Chan Kyung Kim
pp 7945 - 7951; 
 
Effect of Micro and Bulk Solvation on the Mechanism
of Nucleophilic Substitution at Sulfur in Disulfides
Joseph M. Hayes and Steven M. Bachrach
pp 7952 - 7961; 
 
 
Ab Initio Calculations of Intermolecular Interaction
of CHF3 Dimer: Origin of Attraction and
Magnitude of CH/F Interaction
Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami,
and Shingo Urata
pp 7962 - 7968; 
 
 
Geometries, Electronic g-tensor Elements, Hyperfine
Coupling Constants, and Vertical Excitation Energies
for Small Gallium Arsenide Doublet Radicals,
GaxAsy (x + y = 3, 5)
Scott Brownridge and Friedrich Grein
pp 7969 - 7980; 
 
 
Structures and Stabilities of B2H2n2+ Dications (n = 1-4)
Jacques F. Dias, Golam Rasul, Peter Rudolf Seidl,
G. K. Surya Prakash, and George A. Olah
pp 7981 - 7984;  
 
 
Performance of the RB3-LYP, RMP2, and UCCSD(T)
Procedures in Calculating Radical Stabilization
Energies for NHX Radicals
Geoffrey P. F. Wood, David J. Henry, and Leo Radom
pp 7985 - 7990; 
 

GENERAL PHYSICAL CHEMISTRY 
 
Rate of ON-OO- Bond Homolysis and the Gibbs
Energy of Formation of Peroxynitrite
Sergei V. Lymar and Gregory A. Poskrebyshev
pp 7991 - 7996; 
 
 
Spatial Structure Formation in Precipitation Reactions
Stefan C. Muller and John Ross
pp 7997 - 8008;