Journal of Physical Chemistry A, V 108, N 46, November 18.
LETTERS
Rovibrationally Selected and Resolved
Pulsed Field Ionization-Photoelectron
Study of Ethylene
Peng Wang, Xi Xing, Sun Jong Baek,
and C. Y. Ng
pp 10035 - 10038;
Inverse Heavy-Atom Kinetic
Isotope Effects in Chloroalkanes
Jason R. Green and R. Graham Cooks
pp 10039 - 10043;
ARTICLES
DYNAMICS AND RELAXATION
How Inorganic Anions Affect the Inclusion
of Hexanoic and Decanoic Acid in -Cyclodextrin
Sergio Lima, Brian J. Goodfellow,
and Jose J. C. Teixeira-Dias
pp 10044 - 10049;
Vibrational and Electronic Spectroscopy
of a Donor-Acceptor Substituted
Distyrylbenzene and Its Covalent Dimers
Weinan Leng, Jason Grunden,
Glenn P. Bartholomew, Guillermo C. Bazan,
and Anne Myers Kelley
pp 10050 - 10059;
Ultrafast Excited-State Deprotonation
and Electron Transfer in Hydroxyquinoline
Derivatives
Taeg Gyum Kim and Michael R. Topp
pp 10060 - 10065;
Case Study of a Prototypical Elementary
Insertion Reaction: C(1D) + H2 CH + H
Shi Ying Lin and Hua Guo
pp 10066 - 10071;
Ultrafast Quenching of the Xanthone
Triplet by Energy Transfer: New
Insight into the Intersystem
Crossing Kinetics
H. Satzger, B. Schmidt, C. Root,
W. Zinth, B. Fierz, F. Krieger,
T. Kiefhaber, and P. Gilch
pp 10072 - 10079;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Gas-Phase Reactions between Urea
and Ca2+: The Importance of
Coulomb Explosions
Ines Corral, Otilia Mo, Manuel Yanez,
Jean-Yves Salpin, Jeanine Tortajada,
and Leo Radom
pp 10080 - 10088;
Photoelectron Spectroscopy of Fre
e Polyoxoanions Mo6O192- and
W6O192- in the Gas Phase
Xin Yang, Tom Waters, Xue-Bin Wang,
Richard A. J. O'Hair, Anthony G. Wedd,
Jun Li, David A. Dixon, and Lai-Sheng Wang
pp 10089 - 10093;
Matrix Isolation Infrared Spectroscopic
and Theoretical Study of the Interaction
of Water with Dimethyl Methylphosphonate
Bruce S. Ault, Alex Balboa,
David Tevault, and Margaret Hurley
pp 10094 - 10098;
The Use of 19F NMR to Interpret the
Structural Properties of Perfluorocarboxylate
Acids: A Possible Correlation with Their
Environmental Disposition
David A. Ellis, Kerri A. Denkenberger,
Timothy E. Burrow, and Scott A. Mabury
pp 10099 - 10106;
Intermolecular Spectrum of Liquid
Biphenyl Studied by Optical Kerr
Effect Spectroscopy
Justin Rajesh Rajian, Byung-Ryool Hyun,
and Edward L. Quitevis
pp 10107 - 10115;
Argon Cluster-Mediated Trapping
and Vibrational Spectroscopic
Characterization of an OH-·HCH2
Intermediate in the O- + CH4 Reaction
Eric G. Diken, Gary H. Weddle,
Jeffrey M. Headrick, J. Mathias Weber,
and Mark A. Johnson
pp 10116 - 10121;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Detailed Kinetic Modeling of Silicon
Nanoparticle Formation Chemistry
via Automated Mechanism Generation
Hsi-Wu Wong, Xuegeng Li,
Mark T. Swihart, and Linda J. Broadbelt
pp 10122 - 10132;
Excited-State Electron Transfer in
Anthocyanins and Related Flavylium Salts
Palmira Ferreira da Silva, Joao C. Lima,
Frank H. Quina, and Antonio L. Macanita
pp 10133 - 10140;
The Rate Constant Ratio
k1(Cl + C2H6)/k2(Cl + CH4) from
250 to 700 K
E. W. Kaiser, T. J. Wallington,
Y. Hashikawa, and M. Kawasaki
pp 10141 - 10146;
Low-Molecular-Weight and Oligomeric
Components in Secondary Organic
Aerosol from the Ozonolysis of
Cycloalkenes and -Pinene
Song Gao, Melita Keywood, Nga L. Ng,
Jason Surratt, Varuntida Varutbangkul,
Roya Bahreini, Richard C. Flagan,
and John H. Seinfeld
pp 10147 - 10164;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
H Atom and H2 Elimination from Y + C2H2
Eric D. Glendening
pp 10165 - 10172;
Conformational Analysis and Derivation
of Molecular Mechanics Parameters
for Esters and Thioesters
Peter I. Nagy, Frederick R. Tejada,
Jeffrey G. Sarver, and
William S. Messer, Jr.
pp 10173 - 10185;
Reactivity of trans- and cis-Phenyldiazene
Induced by the Internal Rotation
of the Phenyl Group
Jenny Zevallos, Jorge R. Letelier,
and Alejandro Toro-Labbe
pp 10186 - 10193;
Structural Isomers of Dihalosilanones.
Theoretical Determination of Their
Geometries, Spectroscopic
Constants, and Potential Energy Surfaces
Magdolna Hargittai and Balazs Reffy
pp 10194 - 10199;
Highly Accurate Coupled Cluster Potential
Energy Curves for the Benzene Dimer:
Sandwich, T-Shaped, and Parallel-Displaced
Configurations
Mutasem Omar Sinnokrot and C. David Sherrill
pp 10200 - 10207;
Semiempirical and Ab Initio Studies of the
Structure and Spectroscopy of the Azo
Dye Direct Blue 1: Comparison with Experiment
Laurence C. Abbott, Stephen N. Batchelor,
John Oakes, John R. Lindsay Smith,
and John N. Moore
pp 10208 - 10218;
Proton Transfer of Formamide + nH2O (n = 0-3):
Protective and Assistant Effect of the Water Molecule
Wanchun Liang, Haoran Li, Xingbang Hu,
and Shijun Han
pp 10219 - 10224;
The Vibronic Structure of Electronic
Absorption Spectra of Large Molecules:
A Time-Dependent Density Functional
Study on the Influence of "Exact" Hartree-
Fock Exchange
Marc Dierksen and Stefan Grimme
pp 10225 - 10237;
Theoretical Study on the
Photochemical Behavior of
Diphenylacetylene in the
Low-Lying Excited States
Yoshiaki Amatatsu and Masaru Hosokawa
pp 10238 - 10244;
Theoretical Study of TiO-Catalyzed
Hydrogenation of Carbon Dioxide to Formic Acid
Der-Yan Hwang and Alexander M. Mebel
pp 10245 - 10251;
Quasiclassical State-Selected
Trajectory Study of O + H3+ Reaction
Richard E. Cook and Charles W. Eaker
pp 10252 - 10257;
Structures and Energetics of Adenosine
Radicals: (2'-dAdo - H)
Francesco A. Evangelista and
Henry F. Schaefer III
pp 10258 - 10269;
An Orbital-Based Definition of
Radical and Multiradical Character
Anthony D. Dutoi, Yousung Jung,
and Martin Head-Gordon
pp 10270 - 10279;
Quantum-Chemical Study of Ion
Association in Electrolyte
Systems Containing LiAsF6
Sergey E. Popov, Anatoliy E. Nikiforov,
Olga V. Bushkova, and Vladimir M. Zhukovsky
pp 10280 - 10287;
Investigations of Double Proton
Transfer Behavior between Glycinamide
and Formamide Using Density
Functional Theory
Ping Li and Yuxiang Bu
pp 10288 - 10295;
Quantum Chemical Analysis of the
Chemical Bonds in
Tris(8-hydroxyquinolinato)aluminum
as a Key Emitting Material for OLED
Jingping Zhang and Gernot Frenking
pp 10296 - 10301;
Reaction Kinetics of a Selected Number
of Elementary Processes Involved in
the Thermal Decomposition of
9-Methylphenanthrene Using Density
Functional Theory
Theodorus J. M. de Bruin, Francois Lorant,
Herve Toulhoat, and William A. Goddard III
pp 10302 - 10310;
Magnitude of Interaction between
n-Alkane Chains and Its Anisotropy:
High-Level ab Initio Calculations
of n-Butane, n-Petane, and n-Hexane
Dimers
Seiji Tsuzuki, Kazumasa Honda,
Tadafumi Uchimaru, and Masuhiro Mikami
pp 10311 - 10316
Ab Initio MR-CISD Study of Gas-Phase
Basicity of Formamide in the First
Excited Singlet State
Ivana Antol, Mirjana Eckert-Maksic,
and Hans Lischka
pp 10317 - 10325
Thermochemistry and Electronic
Structure of the Pyrrolyl Radical
Adam J. Gianola, Takatoshi Ichino,
Rebecca L. Hoenigman, Shuji Kato,
Veronica M. Bierbaum, and
W. Carl Lineberger
pp 10326 - 10335;
Intermolecular Force Fields of
Large Molecules by the Fragmentation
Reconstruction Method (FRM):
Application to a Nematic Liquid Crystal
Marco Bizzarri, Ivo Cacelli,
Giacomo Prampolini, and
Alessandro Tani
pp 10336 - 10341;
Computational Investigation of
SO3-NH3-nXn (n = 0-3; X = F, Cl)
Interactions
Mohammad Solimannejad and
Abderrahim Boutalib
pp 10342 - 10345;
Theoretical Study on the
Thermochemistry of Chlorinated
and Fluorinated Germanes
and Their Radical Fragments
Liming Wang and Jingsong Zhang
pp 10346 - 10353;
Ab Initio Studies on Acid-Base
Equilibria of Substituted Phenols
Joanna Makowska, Mariusz Makowski,
and Lech Chmurzyski
pp 10354 - 10358
High-Speed Calculation of AIM
Charges through the Electronegativity
Equalization Method
P. Bultinck, R. Vanholme,
P. L. A. Popelier, F. De Proft,
and P. Geerlings
pp 10359 - 10366
Electronic Transitions of
Thiouracils in the Gas Phase and
in Solutions: Time-Dependent
Density Functional Theory (TD-DFT) Study
M. K. Shukla and Jerzy Leszczynski
pp 10367 - 10375;
Calculation of the Ionization
Potentials of the DNA Bases
in Aqueous Medium
David M. Close
pp 10376 - 10379;