Journal of Physical Chemistry A, V 108, N 40, October 7.

LETTERS 
 
Shock Tube Kinetic Study for the Reaction
of H Atoms with SO2: Comparison 
between Experiments and Theory
Yoshinori Murakami, Shouichi Onishi, and Nobuyuki Fujii
pp 8141 - 8144;

Electronic Structure and Bonding in 
Rhodium Monophosphide
Runhua Li and Walter J. Balfour
pp 8145 - 8146; 
 
Transient Absorption Spectra and 
Lifetimes of Benzophenone Ketyl 
Radicals in the Excited State
Masanori Sakamoto, Xichen Cai, 
Michihiro Hara, Sachiko Tojo, 
Mamoru Fujitsuka, and Tetsuro Majima
pp 8147 - 8150; 

ARTICLES
 
DYNAMICS AND RELAXATION 
 
Dynamics of Intermolecular Hydrogen Bonds
in the Excited States of 
4'-Dialkylamino-3-hydroxyflavones. On the 
Pathway to an Ideal Fluorescent Hydrogen 
Bonding Sensor
Vasyl V. Shynkar, Andrey S. Klymchenko, 
Etienne Piemont, Alexander P. Demchenko, 
and Yves Mely
pp 8151 - 8159; 
 
Biomolecular Springs: Low-Frequency Collective
Helical Vibrations of Ace-Glyn-NHMe (n = 3-8). 
A DFT Study Employing the PW91XC Functional
George V. Papamokos and Ioannis N. Demetropoulos
pp 8160 - 8169; 
 
Electronic and Structural Evidences for Charge
Transfer and Localization in Iodine-Doped 
Pentacene
M. Brinkmann, V. S. Videva, A. Bieber, J. J. Andre, 
P. Turek, L. Zuppiroli, P. Bugnon, M. Schaer, 
F. Nuesch, and R. Humphry-Baker
pp 8170 - 8179; 
 
Identifiability of the Model of the Intermolecular
Excited-State Proton Exchange Reaction in the
Presence of pH Buffer
Noel Boens, Nikola Basari, Eugene Novikov, 
Luis Crovetto, Angel Orte, Eva M. Talavera, 
and Jose M. Alvarez-Pez
pp 8180 - 8189; 
 
Fluorescence Quenching in Electron-Donating
Solvents. 2. Solvent Dependence and Product Dynamics
Ana Morandeira, Alexandre Furstenberg, and Eric Vauthey
pp 8190 - 8200; 
 
Photoinduced Multistep Electron Transfer
in an Oligoaniline-Oligo(p-phenylene 
Vinylene)-Perylene Diimide Molecular Array
Alicia Marcos Ramos, Edwin H. A. Beckers, 
Ton Offermans, Stefan C. J. Meskers,
and Rene A. J. Janssen
pp 8201 - 8211; 
 
Protolytic Photodissociation and Proton-Induced
Quenching of 1-Naphthol and 
2-Octadecyl-1-Naphthol in Micelles
Kyril M. Solntsev, Sami Abou Al-Ainain, 
Yuri V. Il'ichev, and Michael G. Kuzmin
pp 8212 - 8222; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Study of Charge Transfer Interactions of a 
Resorcin[4]arene with [60]- and [70]Fullerenes
by the Absorption Spectrometric Method
Avijit Saha, Sandip K. Nayak, 
Subrata Chattopadhyay, and Asok K. Mukherjee
pp 8223 - 8228; 
 
Optical Spectroscopy of Long Polyenes
Ronald L. Christensen, Arij Faksh, 
John A. Meyers, Ifor D. W. Samuel, Phillip Wood, 
Richard R. Schrock, and Kai C. Hultzsch
pp 8229 - 8236; 
 
Gas Phase Rotamers of the Nucleobase 
9-Methylguanine Enol and Its Monohydrate: 
Optical Spectroscopy and Quantum 
Mechanical Calculations
Wutharath Chin, Michel Mons, Francois Piuzzi, 
Benjamin Tardivel, Iliana Dimicoli, Leonid Gorb, 
and Jerzy Leszczynski
pp 8237 - 8243;
 
Synthesis, Optical Absorption, and Site-Selective
Excitation of the 3P0 Levels in Y4Al2O9:Pr3+
Y. Rabinovitch, O. K. Moune, D. Tetard, 
and M. D. Faucher
pp 8244 - 8255;
 
Matrix-Isolation FTIR Spectroscopy of Benzil: 
Probing the Flexibility of the C-C Torsional 
Coordinate
S. Lopes, A. Gomez-Zavaglia, L. Lapinski, 
N. Chattopadhyay, and R. Fausto
pp 8256 - 8263;
 
Infrared Spectra of (CS2)2- Anion in 
Solid Neon and Argon
Liang Yu, Aihua Zeng, Qiang Xu, and Mingfei Zhou
pp 8264 - 8268;  
  
Binding Energy of the Benzene-Water Cluster
Cation: An Ar-Mediated IR Photodissociation Study
Mitsuhiko Miyazaki, Asuka Fujii, and Naohiko Mikami
pp 8269 - 8272;
 
Infrared Photodissociation Spectroscopy of
the Benzoic Acid Radical Cation in a 
Quadrupole Trap
Jos Oomens, Gert von Helden, and Gerard Meijer
pp 8273 - 8278;
 
Excited States of Bridged [14]Annulenes
Laura Moroni, Cristina Gellini, Pier Remigio Salvi, 
and Emanuel Vogel
pp 8279 - 8286; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Pulse Radiolysis Study on the Estimation of Radiolytic
Yields of Water Decomposition Products in 
High-Temperature and Supercritical Water: 
Use of Methyl Viologen as a Scavenger
Mingzhang Lin, Yosuke Katsumura, 
Yusa Muroya, Hui He, Guozhong Wu, Zhenhui Han, 
Toyoaki Miyazaki, and Hisaaki Kudo
pp 8287 - 8295; 
 
Some Observations Concerning Detailed 
Balance in Association/Dissociation Reactions
James A. Miller and Stephen J. Klippenstein
pp 8296 - 8306; 
 
Wavelength-Dependent Photolysis of 
n-Hexanal and n-Heptanal in the 
280-330-nm Region
Yongxin Tang and Lei Zhu
pp 8307 - 8316; 
 
High-Temperature Shock Tube Studies 
Using Multipass Absorption: Rate 
Constant Results for OH + CH3, OH + CH2, 
and the Dissociation of CH3OH
L. N. Krasnoperov and J. V. Michael
pp 8317 - 8323; 
 
Thermodynamic Properties of 
Polychlorinated Biphenyls in the Gas Phase
Olga V. Dorofeeva, Natalia F. Moiseeva,
and Vladimir S. Yungman
pp 8324 - 8332; 
 
Drastic Changes in the Lifetime and
Electron Transfer and Energy Transfer
Reactivity of the Triplet Excited State of
p-Benzoquinone by Complex Formation
with Scandium Ion Salts
Junpei Yuasa, Kei Ohkubo, Dirk M. Guldi, 
and Shunichi Fukuzumi
pp 8333 - 8340; 
 
A Mechanism for the Destruction of 
CFC-12 in a Nonthermal, Atmospheric 
Pressure Plasma
Claire L. Ricketts, Anna E. Wallis, 
J. Christopher Whitehead, and Kui Zhang
pp 8341 - 8345;
 
Competitive Threshold Collision-Induced 
Dissociation: Gas-Phase Acidity and
O-H Bond Dissociation Enthalpy of Phenol
Laurence A. Angel and Kent M. Ervin
pp 8346 - 8352; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Thermochemical Properties, Rotation Barriers, 
Bond Energies, and Group Additivity for Vinyl, 
Phenyl, Ethynyl, and Allyl Peroxides
Nadia Sebbar, Joseph W. Bozzelli, 
and Henning Bockhorn
pp 8353 - 8366; 

Theoretical Survey of the Potential Energy 
Surface of Ethylenediamine + Cu+ Reactions
Manuel Alcami, Alberto Luna, Otilia Mo, 
Manuel Yanez, and Jeanine Tortajada
pp 8367 - 8372; 
 
Ab Initio and DFT Study of the Reaction
Mechanism of Diformylketene with Formamide
M. Merced Montero-Campillo, Jesus Rodriguez-Otero, 
and Enrique M. Cabaleiro-Lago
pp 8373 - 8377; 
 
Crystalline Effects on the Properties of the 
Dative Bond: A Computational Study of HCN-BF3
Gerhard Venter and Jan Dillen
pp 8378 - 8384; 
 
Atomic Charges Are Measurable Quantum
Expectation Values: A Rebuttal of Criticisms
of QTAIM Charges
Richard F. W. Bader and Cherif F. Matta
pp 8385 - 8394;

Potential Energy Surfaces for the Reactions Si + O2
Ivana Adamovic and Mark S. Gordon
pp 8395 - 8399; 
 
NaSCN: Striking Differences between Its 
Gas-Phase and Crystal-Phase Structure: 
A Theoretical Study
Julianna Olah, Christian Van Alsenoy, 
and Tamas Veszpremi
pp 8400 - 8406; 
 
Structure and Coordination Modes in the 
Interaction between Cd2+ and 3-Mercaptopropionic Acid
Marcella Belcastro, Tiziana Marino, Nino Russo, 
and Emilia Sicilia
pp 8407 - 8410; 
 
The 5-Dehydro-m-xylylene Triradical and Its 
Nitrogen and Phosphorus Derivatives: 
Open-Shell Doublet versus Quartet Ground State
Hue Minh Thi Nguyen, G. Gopakumar, 
Jozef Peeters, and Minh Tho Nguyen
pp 8411 - 8418; 
 
Computational Study of the Oxygen Initiated
Decomposition of 2-Oxepinoxy Radical: 
A Key Intermediate in the Oxidation of Benzene
John K. Merle and Christopher M. Hadad
pp 8419 - 8433;
  
Explanation of the Anomalous Complexation
of Silver(I) with Ammonia in Terms of the 
Poor Affinity of the Ion for Water
Michael Antolovich, Leonard F. Lindoy, 
and Jeffrey R. Reimers
pp 8434 - 8438; 
 
Solvent Effect on the Conformational 
Equilibrium of 1,2-Dichloroethane in 
Water. The Role of Solute Polarization
Sergio Madurga and Eudald Vilaseca
pp 8439 - 8447;
 
Hydrogen Shift Isomerization Study of 
Doubly Bonded Compounds between 
Heavy Group 15 Elements HXYH (X,Y = As, Sb, and Bi)
Ming-Der Su, Chin-Hung Lai, 
Mu-Jeng Cheng, and San-Yan Chu
pp 8448 - 8455; 
 
GIAO-MP2/SCF/DFT Calculated NMR 
Chemical Shift Relationships in Isostructural 
Onium Ions Containing Hypercoordinate Boron, 
Carbon, Aluminum, and Silicon Atoms
Golam Rasul, G. K. Surya Prakash, 
and George A. Olah
pp 8456 - 8459; 
 
Activation of H-H, C-H, C-C, and C-Cl 
Bonds by Pd(0). Insight from the Activation Strain Model
Axel Diefenbach and F. Matthias Bickelhaupt
pp 8460 - 8466;
 
Time-Dependent Density Functional Theory 
Calculations of Ligand K Edge and Metal 
L Edge X-ray Absorption of a Series of 
Oxomolybdenum Complexes
G. Fronzoni, M. Stener, A. Reduce, and P. Decleva
pp 8467 - 8477; 

Calculation of Static (Hyper)polarizabilities 
for -Conjugated Donor/Acceptor Molecules
and Block Copolymers by the Elongation 
Finite-Field Method
S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, 
B. Kirtman, and Y. Aoki
pp 8478 - 8484;  
 
Theoretical Investigation of Gas-Phase 
Thermal Reactions between Carbon 
Monoxide and Water
Shao-Wen Hu, Shan-Mou Lu, and Xiang-Yun Wang
pp 8485 - 8494;

Assessment of Handy-Cohen Optimized
Exchange Density Functional (OPTX)
Xin Xu and William A. Goddard III
pp 8495 - 8504; 
 
13C NMR Study of the Self-Association 
of Chloroquine, Amodiaquine, and Quinine
Leah B. Casabianca and Angel C. de Dios
pp 8505 - 8513;
 
Improving the Accuracy of Density-Functional
Theory Calculation: The Statistical Correction Approach
XiuJung Wang, LaiHo Wong, LiHong Hu, 
ChakYu Chan, Zhongmin Su, and GuanHua Chen
pp 8514 - 8525; 
 
Single Transition State Serves Two Mechanisms. 
Ab Initio Classical Trajectory Calculations of the 
Substitution-Electron Transfer Branching 
Ratio in CH2O- + CH3Cl
Jie Li, Xiaosong Li, Sason Shaik, 
and H. Bernhard Schlegel
pp 8526 - 8532; 

GENERAL PHYSICAL CHEMISTRY 
 
Toward Understanding the Hofmeister Series.
1. Effects of Sodium Salts of Some Anions 
on the Molecular Organization of H2O
Yoshikata Koga, Peter Westh, James V. Davies, 
Kumiko Miki, Keiko Nishikawa, and 
Hideki Katayanagi
pp 8533 - 8541;  

COMMENTS 
 
 
Comment on "Gas-Phase Flow and Diffusion
Analysis of the Droplet-Train/Flow-Reactor 
Technique for the Mass Accommodation Process"
D. R. Worsnop, L. R. Williams, C. E. Kolb, 
M. Mozurkewich, M. Gershenzon, and P. Davidovits
pp 8542 - 8543; 
 
Reply to "Comment on 'Gas-Phase Flow and 
Diffusion Analysis of the Droplet-Train/Flow-Reactor
Technique for the Mass Accommodation Processes'"
Akihiro Morita, Masakazu Sugiyama, and Seiichiro Koda
pp 8544 - 8545;
 
Comment on "The NH3 Mass Accommodation
Coefficient for Uptake onto Sulfuric Acid Solution"
D. R. Worsnop, L. R. Williams, C. E. Kolb, 
M. Mozurkewich, M. Gershenzon, and P. Davidovits
pp 8546 - 8548; 
 
Reply to "Comment on 'The NH3 Mass 
Accommodation Coefficient for Uptake 
onto Sulfuric Acid Solutions'"
D. R. Hanson and E. Kosciuch
pp 8549 - 8551; 

ADDITIONS AND CORRECTIONS
  
 
Master Equation Models for the Pressure- and 
Temperature-Dependent Reactions 
HO + NO2  HONO2 and HO + NO2  HOONO
David M. Golden, John R. Barker, 
and Lawrence L.Lohr:
pp 8552 - 8552;