Journal of Physical Chemistry A, 2004, V 108, N 50, December 16.

LETTERS
 
 
A New Vibrational Spectroscopic 
Tool for the Determination of Peptide
Conformation: The Isotope-Edited
CH Stretch Mode
Noemi G. Mirkin and Samuel Krimm
pp 10923 - 10924; 


FEATURE ARTICLE
 
 
Hydroxyl Radical's Role in the
Remediation of a Common Herbicide,
2,4-Dichlorophenoxyacetic Acid (2,4-D)
Julie Peller, Olaf Wiest, and 
Prashant V. Kamat
pp 10925 - 10933; 

ARTICLES

DYNAMICS AND RELAXATION  
 
Multistep Thermal Relaxation of 
Photoisomers in Polyphotochromic 
Molecules
Jerome Berthet, Jean-Claude Micheau,
Anatoli Metelitsa, Gaston Vermeersch, 
and Stephanie Delbaere
pp 10934 - 10940; 
 
Competitive Marcus-Type Electron
Transfer and Energy Transfer from
the Higher Triplet Excited State
Masanori Sakamoto, Xichen Cai, 
Michihiro Hara, Sachiko Tojo,
Mamoru Fujitsuka, and Tetsuro Majima
pp 10941 - 10948; 
 
A Curve-Crossing Model for Oxidative
Decarboxylation. Kinetics of Anilino 
Carboxylate Fragmentations
Ian R. Gould, Jerome R. Lenhard, 
and Samir Farid
pp 10949 - 10956; 
 
Watching Hydrogen Bonds Break: 
A Transient Absorption Study of Water
Tobias Steinel, John B. Asbury,
Junrong Zheng, and M. D. Fayer
pp 10957 - 10964; 
 
O + CnH2n Products Detected via
IR Emission. 1. O + C2H4
James A. Dodd, Eunsook S. Hwang,
Karen J. Castle, and Gary D. DeBoer
pp 10965 - 10972; 
 
Recombination and Reaction Dynamics
Following Photodissociation of 
CH3OCl in Solution
Christopher G. Elles, M. Jocelyn Cox, 
George L. Barnes, and F. Fleming Crim
pp 10973 - 10979; 
 
Sequential Forward S2-S2 and Back S1-S1
(Cyclic) Energy Transfer in a Novel
Azulene-Zinc Porphyrin Dyad
Edwin K. L. Yeow, Marcin Ziolek, 
Jerzy Karolczak, Sergey V. Shevyakov, 
Alfred E. Asato, Andrzej Maciejewski, 
and Ronald P. Steer
pp 10980 - 10988; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS  
 
Infrared Cavity Ringdown Spectroscopy
of Jet-Cooled Nucleotide Base Clusters
and Water Complexes
Raphael N. Casaes, Joshua B. Paul,
R. Patrick McLaughlin, Richard J. Saykally,
and Tanja van Mourik
pp 10989 - 10996; 
 
Gas-Phase Metallation Reactions
of Porphyrins with Metal Monocations
S. Kazazi, L. Klasinc, S. P. McGlynn,
D. Srzi, and M. G. H. Vicente
pp 10997 - 11000; 
 
Pressure-Enhanced C-H···O Interactions
in Aqueous tert-Butyl Alcohol
Hai-Chou Chang, Jyh-Chiang Jiang, 
Chih-Chia Su, Li-Chuan Lu, 
Chia-Jung Hsiao, Ching-Wei Chuang,
and Sheng Hsien Lin
pp 11001 - 11005; 
 
Infrared Spectra of Zn and Cd 
Hydride Molecules and Solids
Xuefeng Wang and Lester Andrews
pp 11006 - 11013;  
 
Infrared Spectra and Density 
Functional Calculations of the BCS
and B(CS)2 Molecules in Solid Argon
Mingfei Zhou, Qingyu Kong, Xi Jin, 
Aihua Zeng, Mohua Chen, 
and Qiang Xu
pp 11014 - 11018; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY  
 
Kinetics of the Gas-Phase Reactions
of OH and NO3 Radicals with 
Dimethylphenols
Lars P. Thuner, Perla Bardini, 
Gerard J. Rea, and John C. Wenger
pp 11019 - 11025; 
 
Revising the Mechanism of the 
Permanganate/Oxalate Reaction
Krisztian A. Kovacs, Pal Grof, 
Laszlo Burai, and Miklos Riedel
pp 11026 - 11031; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY  
 
One-Electron Oxidation of Methionine 
in Peptide Environments: The Effect of
Three-Electron Bonding on the 
Reduction Potential of the Radical Cation
Patrick Brunelle and Arvi Rauk
pp 11032 - 11041;
 
Molecular Structures and Potential
Energy Surfaces for IHI-·Arn (n = 1-7)
Ivana Adamovic and Mark S. Gordon
pp 11042 - 11048; 

Theoretical Investigation of the Ground-Stat
e Properties of DMTTF-CA: A Step toward the
Understanding of Charge Transfer Complexes
Undergoing the Neutral-to-Ionic Phase Transition
Vincent Oison, Philippe Rabiller, 
and Claudine Katan
pp 11049 - 11055; 
 
Temperature Dependence of Water
Vibrational Spectrum: A Molecular
Dynamics Simulation Study
Matej Praprotnik, Duanka Janei, 
and Janez Mavri
pp 11056 - 11062; 
 
Static and Dynamic Polarizabilities
of Conjugated Molecules and
Their Cations
Stanley M. Smith, Alexei N. Markevitch,
Dmitri A. Romanov, Xiaosong Li, 
Robert J. Levis, and H. Bernhard Schlegel
pp 11063 - 11072; 
 
Thermodynamic Theory of Freezing
and Melting of Water and Aqueous Solutions
Vitaly I. Khvorostyanov and Judith A. Curry
pp 11073 - 11085; 
 
Efficient Computation of Density-Functional 
Orbitally Resolved Reactivity Indices
Tzonka Mineva and Thomas Heine
pp 11086 - 11091;
 
Systematic Coupled Cluster, Brueckner
Coupled Cluster, G3, CBS-QB3, and 
DFT Investigation of SX Diatomics;
X = First- or Second-Row Atom
Pablo A. Denis
pp 11092 - 11100; 

Theoretical Study of the Interaction
between Methyl Fluoride, Methyl Chloride,
and Methyl Bromide with Hydrogen Peroxide
Hue Minh Thi Nguyen, Minh Tho Nguyen,
Jozef Peeters, and Therese Zeegers-Huyskens
pp 11101 - 11108; 
 
Theoretical Study of Intramolecular 
SN2 Reactions of 3-Halogen or 
3-Hydroxypropanamides To Obtain -Lactams
Pablo Campomanes, M. Isabel Menendez, 
and Tomas L. Sordo
pp 11109 - 11115; 
 
Quantum Dynamical Study of -Hydrogen
Transfer in Two Selected 
Late-Transition-Metal Complexes
Maik Bittner and Horst Koppel
pp 11116 - 11126; 

Theoretical Investigation of Organo-Noble
Gas Compounds, HC(Ng)n+, n = 1, 2; 
Ng = He, Ne, Ar, Kr, and Xe. Evidence for 
Potentially Isolable HCArn+, HCKrn+, 
and HCXen+ Species
Aristotle Papakondylis, Ioannis S. K. Kerkines, 
and Aristides Mavridis
pp 11127 - 11131; 
 
Theoretical Study of the Structures and 
Stabilities of Small CaCn, CaCn+,
and CaCn- (n = 1-8) Cyclic Clusters
Pilar Redondo, Carmen Barrientos, 
and Antonio Largo
pp 11132 - 11140; 

GENERAL PHYSICAL CHEMISTRY  
 
Liquid and Ice Water and Glycerol/Water
Glasses Compared by Infrared
Spectroscopy from 295 to 12 K
Bogumil Zelent, Nathaniel V. Nucci, 
and Jane M. Vanderkooi
pp 11141 - 11150;