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;