Journal of Physical Chemistry A, V 108, N 42, October 21.

LETTERS 
 
Reorganization Energies of the Individual 
Copper Centers in Dissimilatory Nitrite
Reductases: Modulation and Control
of Internal Electron Transfer
Ole Farver, Robert R. Eady, 
and Israel Pecht
pp 9005 - 9007; 
 
Infrared Spectrum of the Protonated
Water Dimer in the Gas Phase
Travis D. Fridgen, Terry B. McMahon, 
Luke MacAleese, Joel Lemaire, 
and Philippe Maitre
pp 9008 - 9010;
 
Laser-Light Scattering from a 
Multibubble System for Sonochemistry
Toru Tuziuti, Kyuichi Yasui, Yasuo Iida,
Manickam Sivakumar, and Shinobu Koda
pp 9011 - 9013; 
 
Ions at the Liquid/Vapor Interface of Methanol
Liem X. Dang
pp 9014 - 9017; 

ARTICLES 
 
DYNAMICS AND RELAXATION 
 
13C NMR Line Shapes in the Study of
Dynamics of Perdeuterated Methyl Groups
Piotr Bernatowicz, Jozef Kowalewski,
Danuta Kruk, and Lawrence G. Werbelow
pp 9018 - 9025; 

Intramolecular Energy Transfer in Molecular
Dyads Comprising Free-base Porphyrin 
and Ruthenium(II) Bis(2,2':6',2' '-terpyridine) Termini
Andrew C. Benniston, Glen M. Chapman, 
Anthony Harriman, and Maryam Mehrabi
pp 9026 - 9036; 
 
Light-Controlled Ion Switching: Direct 
Observation of the Complete Nanosecond
Release and Microsecond Recapture 
Cycle of an Azacrown-Substituted
[(bpy)Re(CO)3L]+ Complex
Jared D. Lewis, Robin N. Perutz, 
and John N. Moore
pp 9037 - 9047; 
 
Excitation-Wavelength-Dependent 
Fluorescence Behavior of Some 
Dipolar Molecules in Room-Temperature
Ionic Liquids
Prasun K. Mandal, Moloy Sarkar, 
and Anunay Samanta
pp 9048 - 9053; 
 
Vibrational Substructure in the OH
Stretching Transition of Water and HOD
Zhaohui Wang, Andrei Pakoulev, 
Yoonsoo Pang, and Dana D. Dlott
pp 9054 - 9063; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Study of Host-Guest Interaction of
[70]Fullerene with Substituted Calix[6]arenes
by Absorption Spectrometric Method
Sumanta Bhattacharya, Sandip K. Nayak,
Abha Semwal, Subrata Chattopadhyay, 
and Manas Banerjee
pp 9064 - 9068;
 
Vapor-Phase Vibrational Spectrum of 
Glycolic Acid, CH2OHCOOH, in the
Region 2000-8500 cm-1
Daniel K. Havey, Karl J. Feierabend, 
and Veronica Vaida
pp 9069 - 9073; 
 
Gas Phase Spectroscopic Studies 
of Hydroquinone Dimer
N. Biswas, S. Chakraborty, 
and S. Wategaonkar
pp 9074 - 9081; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
On the Mechanism for Nitrate Formation
via the Peroxy Radical + NO Reaction
Jieyuan Zhang, Tim Dransfield,
and Neil M. Donahue
pp 9082 - 9095; 
 
Ozonolysis Fragment Quenching by 
Nitrate Formation: The Pressure 
Dependence of Prompt OH Radical Formation
Albert A. Presto and Neil M. Donahue
pp 9096 - 9104; 
 
Light-Induced Temperature Jump 
Causes Power-Dependent Ultrafast 
Kinetics of Electrons Generated in 
Multiphoton Ionization of Liquid Water
Robert A. Crowell, Rui Lian, Ilya A. Shkrob, 
Jun Qian, Dmitri A. Oulianov, and
Stanislas Pommeret
pp 9105 - 9114; 
 
Kinetics of Electron Transfer and Oxygen
Evolution in the Reaction of [Ru(bpy)3]3+ 
with Colloidal Iridium Oxide
Natalie D. Morris, Masahiro Suzuki,
and Thomas E. Mallouk
pp 9115 - 9119;
 
Reaction Kinetics of PO2Cl-, PO2Cl2-, 
POCl2-, and POCl3- with O2 and O3
from 163 to 400 K
Abel I. Fernandez, Anthony J. Midey, 
Thomas M. Miller, and A. A. Viggiano
pp 9120 - 9125;

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Dominant Role of the  Framework
in Cyclobutadiene
Borislav Kovaevi, Danijela Bari,
Zvonimir B. Maksi, and Thomas Muller
pp 9126 - 9133; 
 
Electronic Diabatic Framework:
Restrictions Due to Quantization of the 
Nonadiabatic Coupling Matrix
M. Baer, T. Vertesi, G. J. Halasz, 
and A. Vibok
pp 9134 - 9142; 

Wire-Length Dependence of the 
Conductance of Oligo(p-phenylene)
Dithiolate Wires: A Consideration 
from Molecular Orbitals
Masakazu Kondo, Tomofumi Tada, 
and Kazunari Yoshizawa
pp 9143 - 9149; 

Intramolecular Electron Transfer from
Dipole-Bound to Valence Orbitals: 
Uracil and 5-Chlorouracil
Thomas Sommerfeld
pp 9150 - 9154; 
 
-Stacking Behavior of Selected
Nitrogen-Containing PAHs
Fabien Tran, Bassam Alameddine, 
Titus A. Jenny, and Tomasz A. Wesolowski
pp 9155 - 9160; 
 
Comparison of Cooperativity in 
CH···O and OH···O Hydrogen Bonds
Tapas Kar and Steve Scheiner
pp 9161 - 9168; 
 
Theoretical Determination of the 
Electronic Mechanisms of 1,3-Dipolar 
Cycloaddition Reactions of Fulminic 
Acid and Diazomethane
Shogo Sakai and Minh Tho Nguyen
pp 9169 - 9179; 
 
Ab Initio Molecular Orbital Study 
on the Electronic Structures and
Reactivity of Boron-Substituted Carbon
Xianxian Wu and Ljubisa R. Radovic
pp 9180 - 9187; 
 
Chemical Bonding to N, P, and As
in Ylides and Their Boron Analogues
Angel Sanchez-Gonzalez, 
Henar Martinez-Garcia, Santiago Melchor,
and Jose A. Dobado
pp 9188 - 9195;
 
Origin of Conformational Restriction
in Complexes of Formyl Compounds
with Boron Lewis Acids and Their 
Related Systems
Yong Feng, Lei Liu, Su-Wen Zhao, 
Jin-Ti Wang, and Qing-Xiang Guo
pp 9196 - 9204; 
 
Cooperative Hydrogen-Bonding
in Models of Antiparallel -Sheets
Raji Viswanathan, Amparo Asensio, 
and J. J. Dannenberg
pp 9205 - 9212; 
 
Harmonic Vibrational Frequencies:
Scaling Factors for HF, B3LYP, and 
MP2 Methods in Combination with 
Correlation Consistent Basis Sets
Pankaj Sinha, Scott E. Boesch,
Changming Gu, Ralph A. Wheeler, 
and Angela K. Wilson
pp 9213 - 9217; 

Formation of Silicon Analogues of 
Thio-isocyanic Acid, HNSiS, and Its 
Isomers by Neutral-Neutral Reactions
of the Fragments: A Computational Study
P. Raghunath, K. Bhanuprakash, 
and R. Srinivas
pp 9218 - 9225; 
 
Time-Dependent Wave Packet Split
Operator Calculations on a
Three-Dimensional Fourier Grid in 
Radau Coordinates Applied to the 
OClO Photoelectron Spectrum
Zhigang Sun, Nanquan Lou, 
and Gunnar Nyman
pp 9226 - 9232; 
 
Theoretical Interpretation of the 
Fragments Generated from a 
Glycine Radical Cation
Hsiu-Feng Lu, Feng-Yin Li,
and S. H. Lin
pp 9233 - 9243; 
 
Valence One-Electron and Shake-Up 
Ionization Bands of Polycyclic Aromatic 
Hydrocarbons. III. Coronene, 
1.2,6.7-Dibenzopyrene, 1.12-Benzoperylene,
Anthanthrene
Michael S. Deleuze
pp 9244 - 9259; 
 
First Hyperpolarizability of Polyaminoborane
and Polyiminoborane Oligomers
Denis Jacquemin
pp 9260 - 9266; 

CaF2 As a Quasilinear Molecule: the
Vibrational-Rotational Energy Levels
Predicted by Ab Initio Quantum Chemistry Approach
Jacek Koput and Agnieszka Roszczak
pp 9267 - 9273; 

GENERAL PHYSICAL CHEMISTRY 
 
Photoinduced Electron Transfer in 
Ruthenium Bipyridyl Complexes: 
Evidence for the Existence of a Cage
with Molecular Oxygen
Eylon Yavin, Lev Weiner, Rina Arad-Yellin, 
and Abraham Shanzer
pp 9274 - 9282; 
 
Distonic Isomers and Tautomers 
of the Adenine Cation Radical in the 
Gas Phase and Aqueous Solution
Xiaohong Chen, Erik A. Syrstad, 
Minh Tho Nguyen, Pascal Gerbaux, 
and Frantiek Tureek
pp 9283 - 9293; 
 
Solvent Effects on Electronic Transitions
of Highly Dipolar Dyes: A Comparison
of Three Approaches
Richard S. Moog, Daniel D. Kim,
Jessica J. Oberle, and Sara G. Ostrowski
pp 9294 - 9301; 
 
Avoided Level Crossing Muon Spectroscopy
of Free Radicals Formed by Muonium 
Addition to the Constituents of DNA
Penny L. Hubbard, Vasily S. Oganesyan, 
Nail Sulaimanov, Julea N. Butt, 
and Upali A. Jayasooriya
pp 9302 - 9309; 
 
A Strong Acid that Does Not Protonate Water
Evgenii S. Stoyanov, Kee-Chan Kim, 
and Christopher A. Reed
pp 9310 - 9315; 

COMMENTS 

 
Comment on "Time-Dependent Density 
Functional Study of Electroluminescent Polymers"
Young-Kyu Han
pp 9316 - 9317; 
 
Reply to "Comment on 'Time-Dependent
Density Functional Study of 
Electroluminescent Polymers'"
Jen-Shiang K. Yu and Chin-Hui Yu
pp 9318 - 9318; 

ADDITIONS & CORRECTIONS 

 
Bound States of the Cl(2P)-HCl van der Waals
Complex from Coupled ab Initio Potential Energy Surfaces
W. B. Zeimen, J. Kos, G. C. Groenenboom,
and A. van der Avoird
pp 9319 - 9322;