Journal of Physical Chemistry, 2003, V 107, N 44, November 6.

LETTERS

 The Nonexistence of Repulsive 1,3-Diaxial 
 Interactions in Monosubstituted Cyclohexanes
 Fernando Cortes-Guzman, Jesus Hernandez-Trujillo,
 and Gabriel Cuevas
 pp 9253 - 9256; 

ARTICLES

DYNAMICS AND RELAXATION 
 
Energy Requirements for Inverted CIDEP in Reactions 
between eaq- or Radical Anions and Phenoxyl Radicals
Takatoshi Ichino and Richard W. Fessenden
pp 9257 - 9268; 
 
Photoinduced Multistep Energy and Electron Transfer in 
an Oligoaniline-Oligo(p-phenylene vinylene)-Fullerene Triad
Alicia Marcos Ramos, Stefan C. J. Meskers, Paul A. van Hal, 
Joop Knol, J. C. Hummelen, and Rene A. J. Janssen
pp 9269 - 9283; 
 
Competition between C-C and C-H Activation in Reactions of 
Neutral Yttrium Atoms with Cyclopropane and Propene
Ryan Z. Hinrichs, Jonathan J. Schroden, and H. Floyd Davis
pp 9284 - 9294; 
 
Competition between C-C and C-H Activation in Reactions of 
Neutral Yttrium Atoms with Four Butene Isomers
Jonathan J. Schroden, Chia C. Wang, and H. Floyd Davis
pp 9295 - 9300; 
 
 
Vibronic Participation of the Bridging Ligand in Electron 
Transfer and Delocalization: New Application of a 
Three-State Model in Pyrazine-Bridged Mixed-Valence 
Complexes of Trinuclear Ruthenium Clusters
Casey H. Londergan and Clifford P. Kubiak
pp 9301 - 9311; 
 
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Strong Similarities in the Local Hydration Environments 
of the Bromide Ion and the Cl-·CCl3 Ion-Radical Complex: 
Factors Contributing to Intramolecular Distortions 
in the Primary Hydration Shell
William H. Robertson, Gary H. Weddle, and Mark A. Johnson
pp 9312 - 9318; 
 
 
Photoelectron Spectroscopy and ab Initio Study of 
B3- and B4- Anions and Their Neutrals
Hua-Jin Zhai, Lai-Sheng Wang, Anastassia N. Alexandrova, 
Alexander I. Boldyrev, and Vyacheslav G. Zakrzewski
pp 9319 - 9328; 
 
Infrared Study of Weakly Bound Hydrogen Bonds in 
Crystalline Sodium Sulfanilate Dihydrate
Yun-Hwan Cha, Robert G. Snyder, and Herbert L. Strauss
pp 9329 - 9334; 
 
 
An Infrared and Theoretical Study about the "XCN" Band 
Formation: Reactivity of HNCO with NH3 Astrophysical 
Ice Laboratory Analogues and the Spontaneous 
Production of OCN-
Sebastien Raunier, Thierry Chiavassa, 
Francis Marinelli, Alain Allouche, and Jean-Pierre Aycard
pp 9335 - 9343; 
 
 
Computational Study of the Geometry and Properties 
of the Metcars Ti8C12 and Mo8C12
Hua Hou, James T. Muckerman, Ping Liu, and Jose A. Rodriguez
pp 9344 - 9356;  

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Rate Constants for Reaction of CH2FCH2F (HFC-152) 
and CH3CHF2 (HFC-152a) with Hydroxyl Radicals
Edmond W. Wilson, Jr., Adam M. Jacoby, Sheila J. Kukta, 
Lauren E. Gilbert, and William B. DeMore
pp 9357 - 9361; 
 
Infrared Multiphoton Si Isotope Selective Dissociation of 
Phenyltrifluorosilane under Free Electron Laser Irradiation
Andrei V. Chernyshev, Keiji Nomaru, Alexander K. Petrov, 
Evgeni N. Chesnokov, Sergey R. Gorelik, Leonid V. Kuibida, 
Rustam R. Akberdin, and Haruo Kuroda
pp 9362 - 9367; 
 
Vacuum Ultraviolet Laser-Induced Fluorescence Detection of 
O(1S) Atom Produced in the 193 nm Photolysis of Ozone
Kenshi Takahashi, Tomoki Nakayama, and Yutaka Matsumi
pp 9368 - 9373; 
 
Reaction of Propargyl with Oxygen
Feng Dong, Sufan Wang, and Fanao Kong
pp 9374 - 9379; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
First Principles Calculations of Aqueous pKa Values for 
Organic and Inorganic Acids Using COSMO-RS Reveal an 
Inconsistency in the Slope of the pKa Scale
Andreas Klamt, Frank Eckert, Michael Diedenhofen, 
and Michael E. Beck
pp 9380 - 9386; 
 
 
Sigma Bond Activation by Cooperative Interaction: B+ + CH4 + nH2
Gregory I. Gellene
pp 9387 - 9392; 
 
Modeling a Carbonyl Group Taking into Account Back-Donation 
Effects through the Effective Group Potential Method
Fabienne Bessac, Fabienne Alary, Romuald Poteau, 
Jean-Louis Heully, and Jean-Pierre Daudey
pp 9393 - 9402; 
 
 
Analysis of Electron Spectra of Carbon Allotropes 
(Diamond, Graphite, Fullerene) by Density Functional 
Theory Calculations Using the Model Molecules
K. Endo, S. Koizumi, T. Otsuka, T. Ida, T. Morohashi, 
J. Onoe, A. Nakao, E. Z. Kurmaev, A. Moewes, and D. P. Chong
pp 9403 - 9408; 
 
DFT Studies on Schiff Base Formation of Vitamin B6 Analogues
Antoni Salva, Josefa Donoso, Juan Frau, and Francisco Munoz
pp 9409 - 9414; 
 
 
Theoretical Study of the Structure and Bonding of a 
Metal-DNA Base Complex: Al-Guanine
Anastassiia Moussatova, Marco-Vinicio Vazquez, 
Ana Martinez, O. Dolgounitcheva, V. G. Zakrzewski, 
J. V. Ortiz, David B. Pedersen, and Benoit Simard
pp 9415 - 9421; 
 
New Criterion of Aromaticity and Implications for the (4n + 2) Rule
Shogo Sakai
pp 9422 - 9427; 
 
Aromatic Systems as Charge Insulators: Their Simultaneous 
Interaction with Anions and Cations
Ibon Alkorta and Jose Elguero
pp 9428 - 9433; 
 
 
Creating Three Pentacoordinated Carbons in a Six-Membered Ring. 
An Atoms-in-Molecules and Electron-Localization Function 
Study on the Trishomocyclopropenyl Cation and Phosphorus, 
Sulfur, Arsenic, and Selenium Analogues
Nick Henry Werstiuk and Yi-Gui Wang
pp 9434 - 9446; 
 
 
Isoguanine: From Base Pair to Tetrad
Jiande Gu and Jerzy Leszczynski
pp 9447 - 9455; 
 
 
Mechanisms of Ligand Exchange Reactions, A Quantum Chemical 
Study of the Reaction UO22+(Aq) + HF(Aq)  UO2F+(Aq) + H+(Aq)
Takashi Toraishi, Timofei Privalov, Bernd Schimmelpfennig, 
Ulf Wahlgren, and Ingmar Grenthe
pp 9456 - 9462; 
 
 
Hybrid Density Functional Theory Predictions of 
Low-Temperature Dimethyl Ether Combustion Pathways. 
II. Chain-Branching Energetics and Possible 
Role of the Criegee Intermediate
Amity Andersen and Emily A. Carter
pp 9463 - 9478; 
 
Energetics and Structures of Adamantane and the 
1- and 2-Adamantyl Radicals, Cations, and Anions
Ge Yan, Nicole R. Brinkmann, and Henry F. Schaefer III
pp 9479 - 9485; 
 
 
Neutral Cobalt-Carbonyl Bond Energy by Combined Threshold 
Photoelectron Photoion Coincidence and He(I) 
Photoelectron Spectroscopy
Balint Sztaray, Laszlo Szepes, and Tomas Baer
pp 9486 - 9490; 
 
GENERAL PHYSICAL CHEMISTRY 
 
UV-Induced Degradation Rates of 
1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)
Darren L. Williams, James C. Timmons, James D. Woodyard, 
Ken A. Rainwater, James M. Lightfoot, Ben R. Richardson,
Caroline E. Burgess, and John L. Heh
pp 9491 - 9494;