Journal of Physical Chemistry A, 2004, V 108, N 52, December 30.

EDITORIAL 

 A Fond Farewell
M.A. El-Sayed
pp 11469 - 11469; 

ARTICLES

DYNAMICS AND RELAXATION 
 
Photodissociation Dynamics
of 1,3-Butadiene at 157 nm
Xiaolan Mu, I-Chung Lu, Shih-Huang Lee, 
Xiuyan Wang, and Xueming Yang
pp 11470 - 11476;

Photoionization Dynamics of Glycine:
The First 10 Picoseconds
Dorit Shemesh, Galina M. Chaban,
and R. Benny Gerber
pp 11477 - 11484; 
 
Frequency and Time-Resolved Triply
Vibrationally Enhanced Four-Wave
Mixing Spectroscopy
Kent A. Meyer, John C. Wright, 
and David E. Thompson
pp 11485 - 11493; 
 
Theoretical Studies of the Reductive
C-S Bond Cleavage in Complexes of
the Form [M(9S3)2]2+ (M = Re, Tc, 
and Ru; 9S3 = 1,4,7-Trithiacyclononane)
Patrick Maurer, Alessandra Magistrato, 
and Ursula Rothlisberger
pp 11494 - 11499; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Metal Dihydride (MH2) and Dimer (M2H4)
Structures in Solid Argon, Neon, and 
Hydrogen (M = Ca, Sr, and Ba): Infrared
Spectra and Theoretical Calculations
Xuefeng Wang and Lester Andrews
pp 11500 - 11510;
 
Infrared Spectra of Magnesium Hydride
Molecules, Complexes, and 
Solid Magnesium Dihydride
Xuefeng Wang and Lester Andrews
pp 11511 - 11520; 
 
Assignment of Electronic Transitions
and Electron-Phonon Coupling
of Er3+ Doped into Y2O3
Peter A. Tanner, Xianju Zhou,
and Fengyi Liu
pp 11521 - 11525; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Unimolecular Dissociation of Formyl
Radical, HCO  H + CO, Studied 
over 1-100 Bar Pressure Range
Lev N. Krasnoperov, Evgeni N. Chesnokov,
Harald Stark, and A. R. Ravishankara
pp 11526 - 11536;
 
Carbon Kinetic Isotope Effects in the
Gas Phase Reactions of Light 
Alkanes and Ethene with the 
OH Radical at 296 ± 4 K
Rebecca S. Anderson, Lin Huang, 
Richard Iannone, Alexandra E. Thompson,
and Jochen Rudolph
pp 11537 - 11544; 
 
Spectroscopic Studies of the Intermediates
in the Conversion of 
1,4,11,12-Tetrahydro-9,10-anthraquinon
e to 9,10-Anthraquinone by Reaction
with Oxygen under Basic Conditions
Saba M. Mattar, Abdul H. Emwas, 
and Larry A. Calhoun
pp 11545 - 11553;
 
Thermal Unimolecular Elimination
of Water from tert-Butyl Alcohol: 
Deuterium Kinetic Isotope Effects, 
Transition Structure, Reaction Path, 
and Mechanism
Bansi L. Kalra, David K. Lewis, 
Stephanie R. Singer, Anuradha S. Raghavan,
John E. Baldwin, and B. Andes Hess, Jr.
pp 11554 - 11558; 

Formation of Molecular Bromine from
the Reaction of Ozone with Deliquesced
NaBr Aerosol: Evidence for Interface Chemistry
S. W. Hunt, M. Roeselova, W. Wang,
L. M. Wingen, E. M. Knipping, D. J. Tobias, 
D. Dabdub, and B. J. Finlayson-Pitts
pp 11559 - 11572; 
 
Adsorption of Atmospherically Relevant
Gases at the Air/Water Interface: Free
Energy Profiles of Aqueous Solvation 
of N2, O2, O3, OH, H2O, HO2, and H2O2
Robert Vacha, Petr Slaviek, Martin Mucha,
Barbara J. Finlayson-Pitts, and Pavel Jungwirth
pp 11573 - 11579; 
 
UV Resonance Raman Spectra and
Molecular Orbital Calculations of 
Salicylic and Phthalic Acids Complexed
to Al3+ in Solution and on Mineral Surfaces
Chad C. Trout and James D. Kubicki
pp 11580 - 11590; 
 
Oxyhalogen-Sulfur Chemistry: Kinetics
and Mechanism of Oxidation of 
Guanylthiourea by Acidified Bromate1
Edward Chikwana, Adenike Otoikhian,
and Reuben H. Simoyi
pp 11591 - 11599; 
 
Deliquescence and Crystallization of
Ammonium Sulfate Particles Internall
y Mixed with Water-Soluble Organic Compounds
Matthew T. Parsons, Daniel A. Knopf, 
and Allan K. Bertram
pp 11600 - 11608; 
 
Sonochemical Efficiency during 
Single-Bubble Cavitation in Water
Shinobu Koda, Kazuya Tanaka,
Hiroki Sakamoto, Tatsuro Matsuoka, 
and Hiroyasu Nomura
pp 11609 - 11612; 
 
Muonium Formation as a Probe 
of Radiation Chemistry in Sub- and 
Supercritical Carbon Dioxide
Khashayar Ghandi, Michael D. Bridges, 
Donald J. Arseneau, 
and Donald G. Fleming
pp 11613 - 11625; 

Kinetics of Surface-Bound 
Benzo[a]pyrene and Ozone on 
Solid Organic and Salt Aerosols
Nana-Owusua A. Kwamena, 
Joel A. Thornton, and 
Jonathan P. D. Abbatt
pp 11626 - 11634; 
 
Mechanisms and Kinetics of 
Acetaldehyde Reaction in Supercritical 
Water: Noncatalytic Disproportionation,
Condensation, and Decarbonylation
Yasuharu Nagai, Saiko Morooka, 
Nobuyuki Matubayasi, and 
Masaru Nakahara
pp 11635 - 11643; 
 
Ab Initio/RRKM Study of the O(1D) + NH3
Reaction: Prediction of Product Branching Ratios
Ling Wang, Alexander M. Mebel, 
Xueming Yang, and Xiuyan Wang
pp 11644 - 11650; 
 
Unimolecular Decomposition 
of -Hydroxyethylperoxy Radicals in 
the HO-Initiated Oxidation of Ethene: 
A Theoretical Study
Santiago Olivella and Albert Sole
pp 11651 - 11663;

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Molecular Applications of a 
State-Specific Multireference Coupled 
Electron-Pair Approximation 
(SS-MRCEPA)-like Method
Sudip Chattopadhyay and 
Uttam Sinha Mahapatra
pp 11664 - 11678; 
 
Molecular Prototypes for 
Simple SiO2 Potentials
A. R. Al-Derzi, M. G. Cory, 
K. Runge, and S. B. Trickey
pp 11679 - 11683; 
 
Thermochemistry of Small
Organosulfur Compounds
from ab Initio Calculations
Jose R. B. Gomes and 
Manuel A. V. Ribeiro da Silva
pp 11684 - 11690; 
 
On the Delocalization of 
Electrons in Atoms and Molecules
Robert L. Fulton
pp 11691 - 11702; 
 
Conformational Effects on 
Glycine Ionization Energies 
and Dyson Orbitals
Barbara Herrera, O. Dolgounitcheva, 
V. G. Zakrzewski,
Alejandro Toro-Labbe, and J. V. Ortiz
pp 11703 - 11708; 
 
Density Functional Theory Studies
on Transimination of Vitamin B6
Analogues through Geminal 
Diamine Formation
Antoni Salva, Josefa Donoso, 
Juan Frau, and Francisco Munoz
pp 11709 - 11714; 
 
Formation of the cyclo-Pentazolate
N5- Anion by High-Energy Dissociation
of Phenylpentazole Anions
Leonid Belau, Yehuda Haas,
and Shmuel Zilberg
pp 11715 - 11720; 
 
Tri-s-triazine and Its Nitrogen 
Isoelectronic Equivalents: An ab Initio Study
Wenxu Zheng, Ning-Bew Wong, 
Wai-Kee Li, and Anmin Tian
pp 11721 - 11727;
 
Visualizing Degrees of Aromaticity
for Different Barbaralane Systems
Barbara Kirchner and Daniel Sebastiani
pp 11728 - 11732; 
 
D5h C50 Fullerene: A Building Block
for Oligomers and Solids?
Lyuben Zhechkov, Thomas Heine, 
and Gotthard Seifert
pp 11733 - 11739; 
 
Conformational Preferences in the 
Transition States and Tetrahedral 
Intermediates of Transacylations.
Relationships to Enzyme-Bound 
Conformations of Phosphonate
Inhibitors of Lipases and Esterases
Yu Takano and K. N. Houk
pp 11740 - 11751;
 
Chiroptical Properties of Some
Monoazapentahelicenes
France Lebon, Giovanna Longhi,
Fabrizio Gangemi, Sergio Abbate, 
Jan Priess, Markus Juza, 
Cristina Bazzini, Tullio Caronna,
and Andrea Mele
pp 11752 - 11761; 
 
Predicted Signs of One-Bond Spin-Spin
Coupling Constants (1hJH-Y) across
X-H-Y Hydrogen Bonds for Complexes
with Y = 15N, 17O, and 19F
Janet E. Del Bene and Jose Elguero
pp 11762 - 11767; 
 
Structure of Solvated Fe(CO)5: 
A Concerted XAFS, FTIR, and DFT 
Study of Solvation in Fluorinated Arenes
Taewoo Lee, Emma Welch, and 
Christoph G. Rose-Petruck
pp 11768 - 11778; 
 
Orientation Dependence of the
Reaction of K + CH3Cl
Robert G. A. R. Maclagan
pp 11779 - 11782; 
 
Dependence of Calculated NMR
Proton Chemical Shifts on Electron
Density Properties in Proton-Transfer
Processes on Short Strong Hydrogen Bonds
Luis F. Pacios and Pedro C. Gomez
pp 11783 - 11792; 
 
Kinetic Isotope Effects for Nonadiabatic
Proton Transfer Reactions in a Polar
Environment. 1. Interpretation of 
Tunneling Kinetic Isotopic Effects
Philip M. Kiefer and James T. Hynes
pp 11793 - 11808; 
 
Kinetic Isotope Effects for Nonadiabatic
Proton Transfer Reactions in a Polar 
Environment. 2. Comparison with an 
Electronically Diabatic Description
Philip M. Kiefer and James T. Hynes
pp 11809 - 11818;

Understanding the Effects of Concentration 
on the Solvation Structure of Ca2+ in 
Aqueous Solution. II: Insights into 
Longer Range Order from Neutron 
Diffraction Isotope Substitution
Yaspal S. Badyal, Adrian C. Barnes, 
Gabriel J. Cuello, and John M. Simonson
pp 11819 - 11827;
 
Theoretical Study on the Structures
and Stability of SiC3P Isomers
Hui-ling Liu, Xu-ri Huang, Guang-hui Chen,
Yi-hong Ding, and Chia-chung Sun
pp 11828 - 11837; 
 
Behavior of the Local Reactivity Descriptors
during Complexation: A Case Study of 
BXX'X' 'NH3 (X, X', X'' = H, F)
Akhilesh Tanwar and Sourav Pal
pp 11838 - 11845; 
 
1:2 Formic Acid/Acetylene Complexes: 
Ab Initio and Matrix Isolation Studies 
of Weakly Interacting Systems
Elsa Sanchez-Garcia, Lisa George, 
Luis A. Montero, and Wolfram Sander
pp 11846 - 11854; 

COMMENTS 
 
Comment on "Qualitative Characterization
of the P-C Bonds in Ylides of Phosphorus"
Robert L. Fulton
pp 11855 - 11856;