Journal of Physical Chemistry A, 2003, V 107, N 51, December 25.

LETTERS
 

 Evaluation of Activation Volumes for the Conversion
 of Peroxynitrous to Nitric Acid
Reinhard Kissner, Chris Thomas, Mohamed S. A. Hamsa, 
Rudi van Eldik, and Willem H. Koppenol
pp 11261 - 11263; 
  
Organometallic Complexes for Nonlinear Optics. 33.1 
Electrochemical Switching of the Third-Order Nonlinearity 
Observed by Simultaneous Femtosecond Degenerate
Four-Wave Mixing and Pump-Probe Measurements
Clem E. Powell, Mark G. Humphrey, Marie P. Cifuentes, 
Joseph P. Morrall, Marek Samoc, and Barry Luther-Davies
pp 11264 - 11266;
 
Cages of Water Coordinating Kr in Aqueous Solution
Randall A. LaViolette, Kristina L. Copeland, 
and Lawrence R. Pratt
pp 11267 - 11270;

ARTICLES

DYNAMICS AND RELAXATION  
 
On the Dissociation of Aromatic Radical Anions in Solution.
1. Formulation and Application to p-Cyanochlorobenzene Radical Anion
Damien Laage, Irene Burghardt, Thomas Sommerfeld, and and James T. Hynes
pp 11271 - 11291; 
 
On the Dissociation of Aromatic Radical Anions in Solution. 
2. Reaction Path and Rate Constant Analysis
Irene Burghardt, Damien Laage, and James T. Hynes
pp 11292 - 11306; 
 
Energetics and Dynamics of Naphthalene Polyaminic Derivatives.
Influence of Structural Design in the Balance Static
vs Dynamic Excimer Formation
J. Seixas de Melo, J. Pina, F. Pina, C. Lodeiro,
A. J. Parola, J. C. Lima, M. Teresa Albelda, M. Paz Clares, 
Enrique Garcia-Espana, and Conxa Soriano
pp 11307 - 11318;

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS  
 
Infrared Photodissociation Spectroscopy of Protonated Formic
Acid and Acetic Acid Clusters
Yoshiya Inokuchi and Nobuyuki Nishi
pp 11319 - 11323;
 
Mid- and Near-IR Electronic Absorption Spectrum of CoO 
Isolated in Solid Neon. Vibronic Data for Low-Lying Electronic States
Delphine Danset and Laurent Manceron
pp 11324 - 11330;
 
Observation and Interpretation of Annulated Porphyrins: 
Studies on the Photophysical Properties of 
meso-Tetraphenylmetalloporphyrins
Joy E. Rogers, Kiet A. Nguyen, David C. Hufnagle, 
Daniel G. McLean, Weijie Su, Kristi M. Gossett, 
Aaron R. Burke, Sergei A. Vinogradov, Ruth Pachter, and Paul A. Fleitz
pp 11331 - 11339; 
 
The Excited-State Symmetry Characteristics of
Platinum Phenylacetylene Compounds
Luke A. Emmert, Wonsook Choi, Jason A. Marshall, 
Jing Yang, Lauren A. Meyer, and James A. Brozik
pp 11340 - 11346;
 
Permanent Dipole of Metal-Benzene Molecules:
Evidence for Long-Range Weakly Bound States?
F. Rabilloud, D. Rayane, A. R. Allouche, R. Antoine, 
M. Aubert-Frecon, M. Broyer, I. Compagnon, and Ph. Dugourd
pp 11347 - 11353; 
 
Anion of Tetrachloroethane (Tetra): Fragmentation and 
Geminate Ion Kinetics in Liquid Methylcyclohexane (MCH)
Rolf E. Buhler and Murat A. Quadir
pp 11354 - 11360;
 
Geminate Ion Kinetics for Hexa-, Penta- and Tetrachloroethane
in Liquid Methylcyclohexane (MCH): Effect of the Anion Lifetimes
M. A. Quadir, T. Azuma, A. S. Domazou, Y. Katsumura, and R. E. Buhler
pp 11361 - 11370; 
 
Infrared Spectra of Gallium Hydrides in Solid Hydrogen: 
GaH1,2,3, Ga2H2,4,6, and the GaH2,4- Anions
Xuefeng Wang and Lester Andrews
pp 11371 - 11379; 
 
Matrix Isolation FTIR Spectroscopic and Density Functional 
Theoretical Studies of the Reactions of Magnesium Atoms with Methanol
Zhengguo Huang, Mohua Chen, Qingnan Liu, and Mingfei Zhou
pp 11380 - 11385; 
  
Quantum Mechanical Studies of CH3ClO3 Isomers 
and the CH3O2+ClO Reaction Pathways
Evangelos Drougas, Abraham F. Jalbout, and Agnie M. Kosmas
pp 11386 - 11390;
 
Ab Initio Studies of Solvent Effects on Molecular Conformation 
and Vibrational Spectra of Diglycine Zwitterion
G. Nandini and D. N. Sathyanarayana
pp 11391 - 11400;

One-Photon Mass-Analyzed Threshold Ionization 
Spectroscopy of trans- and cis-1-C3H5Br: Ionization 
Energies and Vibrational Assignments for the Cations
Mina Lee and Myung Soo Kim
pp 11401 - 11408; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY  
 
Multiscale Ice Fluidity in NOx Photodesorption from Frozen Nitrate Solutions
C. S. Boxe, A. J. Colussi, M. R. Hoffmann, D. Tan, 
J. Mastromarino, A. T. Case, S. T. Sandholm, and D. D. Davis
pp 11409 - 11413;
 
Experimental and Theoretical Investigations on the 
Methyl-Methyl Recombination Reaction
Baoshan Wang, Hua Hou, Laurie M. Yoder, 
James T. Muckerman, and Christopher Fockenberg
pp 11414 - 11426;
 
Low-Energy Electron Attachment by Chloroalkanes
Wiesawa Barszczewska, Janina Kopyra, 
Jolanta Wnorowska, and Iwona Szamrej
pp 11427 - 11432;
 
Uptake Measurements of Dibasic Esters by Water Droplets 
and Determination of Their Henry's Law Constants
Yasmine Katrib, Stephane Le Calve, and Philippe Mirabel
pp 11433 - 11439; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY  
 
DFT Study on Nitration Mechanism of Benzene with Nitronium Ion
Litao Chen, Heming Xiao, Jijun Xiao, and Xuedong Gong
pp 11440 - 11444;
 
A Standard Set of Pericyclic Reactions of Hydrocarbons for
the Benchmarking of Computational Methods: 
The Performance of ab Initio, Density Functional, 
CASSCF, CASPT2, and CBS-QB3 Methods for the 
Prediction of Activation Barriers, Reaction Energetics, 
and Transition State Geometries
Vildan Guner, Kelli S. Khuong, Andrew G. Leach, 
Patrick S. Lee, Michael D. Bartberger, and K. N. Houk
pp 11445 - 11459; 
  
Thermochemistry of Furancarboxylic Acids
Maria Victoria Roux, Manuel Temprado, Pilar Jimenez,
Juan Perez-Parajon, and Rafael Notario
pp 11460 - 11467; 
 
Effects of Porphyrin Core Saddling, meso-Phenyl Twisting,
and Counterions on the Optical Properties of 
meso-Tetraphenylporphyrin Diacids: The 
[H4TPP](X)2 (X = F, Cl, Br, I) Series as a Case Study
Angela Rosa, Giampaolo Ricciardi, 
Evert Jan Baerends, Andrea Romeo, and Luigi Monsu Scolaro
pp 11468 - 11482;
 
Application of Condensed Fukui Functions to 
Cobalt Macrocycle Complexes
Gloria I. Cardenas-Jiron and Eduardo Parra-Villalobos
pp 11483 - 11488;
 
Correlation of Dissociation Constants of 2- and 
2,6-Substituted Anilines in Water by Methods Based 
on the Similarity Principle and Quantum-Chemistry Calculations
Oldich Pytela, Michal Otyepka, Jii Kulhanek,
Eva Otyepkova, and Tat'jana Nevna
pp 11489 - 11496;
 
Formation of the Silicon Analogues of Isocyanic Acid, HNSiO, 
and Its Isomers by Neutral-Neutral Reactions 
of the Fragments: A Computational Study
P. Raghunath, Sanyasi Sitha, K. Bhanuprakash, 
and B. M. Choudary
pp 11497 - 11504;

Theoretical and Spectroscopic Study of a Series 
of Styryl-Substituted Terthiophenes
Tracey M. Clarke, Keith C. Gordon, David L. Officer, 
Simon B. Hall, Gavin E. Collis, and Anthony K. Burrell
pp 11505 - 11516;
 
Proton Donor Is More Important Than Proton Acceptor 
in Hydrogen Bond Formation: A Universal Equation
for Calculation of Hydrogen Bond Strength
Li Bian
pp 11517 - 11524; 
 
Computational Studies of the Chemistry of Syn Acetaldehyde Oxide
Keith T. Kuwata, Kristen L. Templeton, and Alam S. Hasson
pp 11525 - 11532; 
 
Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic 
Acid Bases. A Theoretical Determination
Nino Russo, Marirosa Toscano, and Andre Grand
pp 11533 - 11538; 
 
Importance of Fourth-Order Zero-Field Splitting Terms in
Random-Orientation EPR Spectra of Eu(II)-Doped 
Strontium Aluminate
Hideto Matsuoka, Ko Furukawa, Kazunobu Sato, 
Daisuke Shiomi, Yoshitane Kojima, Ken Hirotsu, 
Nobuo Furuno, Tatsuhisa Kato, and Takeji Takui
pp 11539 - 11546;
 
Ab Initio Studies of Static Dipole Polarizability 
of the Polymeric Beryllium Hydride Chain
Ayjamal Abdurahman
pp 11547 - 11552; 
 
-Electron Currents Induced in Polycyclic Benzenoid
Hydrocarbons and Their Relationship to Clar Structures
Jun-ichi Aihara
pp 11553 - 11557;
 
Counterion and Temperature Effects on Aqueous 
Ionic Perfluoropolyether Micellar Solutions by
Small-Angle Neutron Scattering
C. M. C. Gambi, R. Giordano, A. Chittofrati, R. Pieri,
P. Baglioni, and J. Teixeira
pp 11558 - 11564;
 
Computational Study of the Reactions of BH2+ with H2, 
Methane, Ethane, Ethylene, and Acetylene in the Gas Phase
Xia Zeng and Gustavo E. Davico
pp 11565 - 11576;
 
Atomic Additivity of the Correlation Energy in Molecules
by the DFT-B3LYP Scheme
Danijela Bari and Zvonimir B. Maksi
pp 11577 - 11586; 
 
GENERAL PHYSICAL CHEMISTRY 
 
Photoprocesses of p-Benzoquinones in Aqueous Solution
Helmut Gorner
pp 11587 - 11595