Volume 103
Main Index

Issue 01

Dielectric Relaxation of Aqueous NaCl Solutions Richard Buchner, Glenn T. Hefter, and Peter M. May pp 1–9 DOI: 10.1021/jp982977k Supporting Info

Energy Transfer in Bichromophoric Molecules:  The Effect of Symmetry and Donor/Acceptor Energy Gap W. T. Yip and Donald H. LevyRenata Kobetic and Piotr Piotrowiak pp 10–20 DOI: 10.1021/jp9831280

NMR Chemical Shifts. 2. Interpretation of the Carbon Chemical Shifts in Monocyclic Aromatic Compounds and Carbenes Kenneth B. Wiberg, Jack D. Hammer, Todd A. Keith, and Kurt Zilm pp 21–27 DOI: 10.1021/jp983282m

Optical Absorption of Solvated Electrons in Water and Tetrahydrofuran/Water Mixtures W. Marbach, A. N. Asaad, and P. Krebs pp 28–32 DOI: 10.1021/jp983520d

An Electrochemically Induced Oscillatory Instability Gerold Baier, Ursula Kummer, and Sven Sahle pp 33–37 DOI: 10.1021/jp9819590

Standing Waves in a Two-Dimensional Reaction−Diffusion Model with the Short-Wave Instability Milos Dolnik, Arkady B. Rovinsky, Anatol M. Zhabotinsky, and Irving R. Epstein pp 38–45 DOI: 10.1021/jp982771j

Two-Channel Thermal Unimolecular Decomposition of Alkyl Iodides Akira Miyoshi, Noboru Yamauchi, Keishi Kosaka, Mitsuo Koshi, and Hiroyuki Matsui pp 46–53 DOI: 10.1021/jp982915u

Shock-Tube Study of the Pyrolysis of the Halon Replacement Molecule CF3CHFCF3 Robert G. Hynes and John C. MackieAssaad R. Masri pp 54–61 DOI: 10.1021/jp9832084

Adsorption of Atmospheric Gases at the Air−Water Interface. I. NH3 D. J. Donaldson pp 62–70 DOI: 10.1021/jp9833247

One-Electron Reduction Potential and the β-Fragmentation of Acetylthiyl Radical, Comparisons with Benzoylthiyl Radical and the Oxygen Counterparts Rong Zhao, Johan Lind, Gábor Merényi, and Trygve E. Eriksen pp 71–74 DOI: 10.1021/jp9833451

Depletion Kinetics of Nickel Atoms by Sulfur Dioxide Roy E. McClean pp 75–79 DOI: 10.1021/jp983594p

Density Functional Study of the Palladium Acetate Catalyzed Wacker Reaction in Acetic Acid David D. Kragten and Rutger A. van SantenJan J. Lerou pp 80–88 DOI: 10.1021/jp983192h

A Semiempirical Quantum Chemical Study of Some Local Aspects of Ionic Conduction in Poly(ethylene oxide):  Ion Motion and Rotational Barriers Vladimiro Mujica, Manuel Malaver, and Fernando Ruette pp 89–94 DOI: 10.1021/jp980446q

Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes Michaela Flock and Kristine Pierloot pp 95–102 DOI: 10.1021/jp9813241

The Role of Bonded Terms in Free Energy Simulations:  1. Theoretical Analysis Stefan Boresch and Martin Karplus pp 103–118 DOI: 10.1021/jp981628n

The Role of Bonded Terms in Free Energy Simulations. 2. Calculation of Their Influence on Free Energy Differences of Solvation Stefan Boresch and Martin Karplus pp 119–136 DOI: 10.1021/jp981629f Supporting Info

Complexation of Fluorenone and Xanthone to Cyclodextrins:  Comparison of Theoretical and Experimental Studies R. S. Murphy, T. C. Barros, J. Barnes, B. Mayer, G. Marconi, and C. Bohne pp 137–146 DOI: 10.1021/jp9821681 Supporting Info

Density Functional Theory Is More Accurate Than Coupled-Cluster Theory in the Study of the Thermochemistry of Species Containing the F−O Bond Oscar N. Ventura and Martina KieningerRaúl E. Cachau pp 147–151 DOI: 10.1021/jp982282j

Multireference Configuration Interaction Calculations on Cr2:  Passing the One Billion Limit in MRCI/MRACPF Calculations Holger Dachsel, Robert J. Harrison, and David A. Dixon pp 152–155 DOI: 10.1021/jp982648s

Bond Characterization of Metal Squarate Complexes [MII(C4O4)(H2O)4; M = Fe, Co, Ni, Zn] Chi-Rung Lee, Chih-Chieh Wang, Ko-Chun Chen, Gene-Hsiang Lee, and Yu Wang pp 156–165 DOI: 10.1021/jp982696c Supporting Info

Ground State of the (H2O)2+ Radical Cation:  DFT versus Post-Hartree−Fock Methods Mariona Sodupe, Juan Bertran, Luis Rodríguez-Santiago, and E. J. Baerends pp 166–170 DOI: 10.1021/jp983195u

Thiol−Thione Tautomerism in Thioformic Acid:  Importance of Specific Solvent Interactions David Delaere, Greet Raspoet, and Minh Tho Nguyen pp 171–177 DOI: 10.1021/jp983298c

Theoretical Study of Urea. I. Monomers and Dimers Artëm Masunov and J. J. Dannenberg pp 178–184 DOI: 10.1021/jp9835871 Supporting Info

The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole Galina M. Chaban and Mark S. Gordon pp 185–189 DOI: 10.1021/jp9837838

A Cluster Model Study of Contact Ion Pair Formation of t-BuCl in Aqueous Solution:  Calculational Evidence for Nucleophilic Solvent Assistance in SN1 Reaction Yoshishige Okuno pp 190–196 DOI: 10.1021/jp983795t

Monte Carlo Simulation of Error Propagation in the Determination of Binding Constants from Rectangular Hyperbolae. 2. Effect of the Maximum-Response Range Michael T. Bowser and David D. Y. Chen pp 197–202 DOI: 10.1021/jp982917e

The Photochemistry of 1-Azaxanthone in Aqueous Solutions and in Micellar Environments L. J. Martínez and J. C. Scaiano pp 203–208 DOI: 10.1021/jp983311t

Scavenging of the Precursor to the Hydrated Electron by the Selenate Ion Barbara Pastina and Jay A. LaVerne pp 209–212 DOI: 10.1021/jp983865w

Issue 02

First Observation of the Excited Doublet State of a Radical−Triplet Pair in Solution:  W-Band High-Field Time-Resolved Electron Paramagnetic Resonance Spectroscopy Jun-ichi Fujisawa, Kazuyuki Ishii, Yasunori Ohba, Seigo Yamauchi, Michael Fuhs, and Klaus Möbius pp 213–216 DOI: 10.1021/jp984069t

Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways Vincenzo Barone, Nadia Rega, Thomas Bally, and G. Narahari Sastry pp 217–219 DOI: 10.1021/jp983720p

Far-Infrared Studies on the Intermolecular Dynamics of Systems Containing Water. The Influence of Ionic Interactions in NaCl, LiCl, and HCl Solutions Evangelos Zoidis, Jack Yarwood, and Marcel Besnard pp 220–225 DOI: 10.1021/jp9836224

Reactions of Boron Oxide and BnOmH+ Cluster Ions with Water Adam Łapicki, Dilrukshi M. Peiris, Jason N. Smolanoff, and Scott L. Anderson pp 226–234 DOI: 10.1021/jp982664p

Self-Recombination Rate Constants for 2-Propanol and tert-Butyl alcohol Radicals in Water Stephen P. Mezyk and Keith P. Madden pp 235–242 DOI: 10.1021/jp981680j

1,4-Cyclohexanedione−Bromate−Acid Oscillatory System. IV. Reduced Models István Szalai, Endre Körös, and László Györgyi pp 243–249 DOI: 10.1021/jp983272l

Kinetic Studies on the N(2D, 2P) + CH4 and CD4 Reactions:  The Role of Nonadiabatic Transitions on Thermal Rate Constants Toshiyuki Takayanagi and Yuzuru KurosakiKei Sato, Kazuaki Misawa, Yasuhide Kobayashi, and Shigeru Tsunashima pp 250–255 DOI: 10.1021/jp9833146

Fe−Catecholate and Fe−Oxalate Vibrations and Isotopic Substitution Shifts from DFT Quantum Chemistry Lars Öhrström and Isabelle Michaud-Soret pp 256–264 DOI: 10.1021/jp981508f

A G2 Study on CH Insertions into PH3, H2S, and HCl Zhi-Xiang Wang and Ming-Bao Huang pp 265–271 DOI: 10.1021/jp982401v

Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules:  The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors Ibon Alkorta and Jose Elguero pp 272–279 DOI: 10.1021/jp982644n

Phototautomeric Reaction, Tautomerism, and Infrared Spectra of 6-Thiopurine. Experimental Matrix Isolation and Quantum-Mechanical (Conventional ab Initio and Density-Functional Theory) Studies Leszek Lapiński, Maciej J. Nowak, Józef S. Kwiatkowski, and Jerzy Leszczynski pp 280–288 DOI: 10.1021/jp982805n Supporting Info

Calculation of Vibrational Spectra of Linear Tetrapyrroles. 1. Global Sets of Scaling Factors for Force Fields Derived by ab Initio and Density Functional Theory Methods Ildikó Magdó, Károly Németh, Franz Mark, Peter Hildebrandt, and Kurt Schaffner pp 289–303 DOI: 10.1021/jp983101g

The Lewis Model and Beyond Xavier Fradera, Maggie A. Austen, and Richard F. W. Bader pp 304–314 DOI: 10.1021/jp983362q

A Topological Analysis of Electron Density in Cation−π Complexes E. Cubero, M. Orozco, and F. J. Luque pp 315–321 DOI: 10.1021/jp983382s

Photolysis of Disilane at 193 nm Naoya Tada, Kenichi Tonokura, Keiji Matsumoto, Mitsuo Koshi, Akira Miyoshi, and Hiroyuki Matsui pp 322–329 DOI: 10.1021/jp982348a

Issue 03

Identification of Single Molecules in Aqueous Solution by Time-Resolved Fluorescence Anisotropy J. Schaffer, A. Volkmer, C. Eggeling, V. Subramaniam, G. Striker, and C. A. M. Seidel pp 331–336 DOI: 10.1021/jp9833597

Deduction of Chemical Mechanisms from the Linear Response around Steady State Rubén Díaz-Sierra, José Bernardo Lozano, and Víctor Fairén pp 337–343 DOI: 10.1021/jp983041e

Deuterium Effect on the Pressure Coefficient of the Tunneling Rate in the Acridine−Fluorene Solid-State Photoreactive System I. Y. Chan and A. J. HallockB. Prass and D. Stehlik pp 344–348 DOI: 10.1021/jp983560h

Solvation of Sodium Dimer in Ammonia Clusters:  Photoelectron Spectroscopy and ab Initio Study of Na2-(NH3)n Ryozo Takasu, Kenro Hashimoto, Rei Okuda, and Kiyokazu Fuke pp 349–354 DOI: 10.1021/jp9832948

Recombination of 2,3,4,5-Tetraphenylpyrrolyl Radicals in Benzene Solution:  Photochromism, Partially Diffusion-Controlled Reaction, and Magnetic Field Effect Takako Nakai, Masanao Tani, Satoru Nishio, Akiyoshi Matsuzaki, and Hiroyasu Sato pp 355–361 DOI: 10.1021/jp9826928

Kinetics of the Thermal Isomerization of Methylcyclopropane Bansi L. Kalra and Janet Y. ChoDavid K. Lewis pp 362–364 DOI: 10.1021/jp982991x

Kinetics and Mechanism of the Acetylperoxy + HO2 Reaction Mary A. Crawford, Timothy J. Wallington, Joseph J. Szente, and M. Matti MaricqJoseph S. Francisco pp 365–378 DOI: 10.1021/jp983150t

Pulse Radiolysis Investigations on Acidic Aqueous Solutions of Benzene:  Formation of Radical Cations Hari Mohan and Jai P. Mittal pp 379–383 DOI: 10.1021/jp983255w

Studies of HBr Uptake on Ice Films at 188 K Liang T. Chu and Liang Chu pp 384–395 DOI: 10.1021/jp9833799

Possibility of the Existence of Non-Carbon Fullerenes:  Ab Initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species Jerzy Leszczynski and Ilya Yanov pp 396–401 DOI: 10.1021/jp9822541

Spin−Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118 Clinton S. NashBruce E. Bursten pp 402–410 DOI: 10.1021/jp982735k Supporting Info

Eley−Rideal Dynamics of the Chlorine Atom Abstraction of Hydrogen Chemisorbed on Silicon W. K. Kim, J. Ree, and H. K. Shin pp 411–419 DOI: 10.1021/jp982927f

GIAO Nuclear Magnetic Shielding Tensors in Free Base Porphyrin and in Magnesium and Zinc Metalloporphyrins Pawel M. Kozlowski, Krzysztof Wolinski, and Peter PulayBao-Hui Ye and Xiao-Yuan Li pp 420–425 DOI: 10.1021/jp9829288

Ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Cyclic C6 Hydrocarbons. Benzene Isomers Ziru Li, Donald W. Rogers, Frank J. McLafferty, Margaret Mandziuk, and Andrew V. Podosenin pp 426–430 DOI: 10.1021/jp982997m Supporting Info

How Acidic Are the Selenocarboxylic Acids RCSeOH and RCOSeH (R = H, F, Cl, NH2, CH3)? Milan Remko and Bernd Michael Rode pp 431–435 DOI: 10.1021/jp983692a

Ab Initio Molecular Orbital Study of the N(2D) + H2O Reaction Yuzuru Kurosaki and Toshiyuki Takayanagi pp 436–442 DOI: 10.1021/jp9837378 Supporting Info

Issue 04

A Cluster Study of Anionic Hydration:  Spectroscopic Characterization of the I-·Wn, 1 ≤ n ≤ 3, Supramolecular Complexes at the Primary Steps of Solvation Patrick Ayotte, Gary H. Weddle, Jun Kim, Jude Kelley, and Mark A. Johnson pp 443–447 DOI: 10.1021/jp9838341

Self-Diffusion of Supercooled Water to 238 K Using PGSE NMR Diffusion Measurements William S. Price, Hiroyuki Ide, and Yoji Arata pp 448–450 DOI: 10.1021/jp9839044

First Determination of the Branching Ratios between Reactive Removal and Vibrational Relaxation in Collisions of OH(X2Πi, v = 1 and 2) with CH4 Katsuyoshi Yamasaki, Akihiro Watanabe, Teruaki Kakuda, Noriko Ichikawa, and Ikuo Tokue pp 451–459 DOI: 10.1021/jp982392q

Pictorial Representation of Anisotropy and Macroscopic Reorientations of Samples in Solid-State NMR:  Second-Order Interactions C. Bonhomme and J. Livage pp 460–477 DOI: 10.1021/jp9830171

Reactions of Laser-Ablated Vanadium Atoms with Nitric Oxide. Infrared Spectra and Density Functional Calculations on NVO, V−η1-NO, V−(η1-NO)2, V−(η1-NO)3, and V−η2-NO Mingfei Zhou and Lester Andrews pp 478–484 DOI: 10.1021/jp983413j

Optical Limiting Properties of [60]Fullerene and Methano[60]fullerene Derivative in Solution versus in Polymer Matrix:  The Role of Bimolecular Processes and a Consistent Nonlinear Absorption Mechanism Jason E. Riggs and Ya-Ping Sun pp 485–495 DOI: 10.1021/jp9834311

C−H Stretch Modes as a Probe of H-Bonding in Methanol-Containing Clusters Christopher J. Gruenloh, Gina M. Florio, Joel R. Carney, Fredrick C. Hagemeister, and Timothy S. Zwier pp 496–502 DOI: 10.1021/jp983629l

Resonant Ion-Dip Infrared Spectroscopy of Ternary Benzene−(Water)n(Methanol)m Hydrogen-Bonded Clusters Christopher J. Gruenloh, Fredrick C. Hagemeister, Joel R. Carney, and Timothy S. Zwier pp 503–513 DOI: 10.1021/jp983630k

Activation and Cleavage of H−R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal Hydrides Galina OrlovaSteve Scheiner and Tapas Kar pp 514–520 DOI: 10.1021/jp9827779

A Theoretical Study of Substituted Dioxiranes:  Difluorodioxirane, Fluorofluoroxydioxirane, (Fluoroimino)dioxirane, and Hydrazodioxirane Jie Song, Yuriy G. Khait, and Mark R. Hoffmann pp 521–526 DOI: 10.1021/jp982860w

Ab Initio Density Functional Theory Study of the Structure and Vibrational Spectra of Cyclohexanone and its Isotopomers F. J. Devlin and P. J. Stephens pp 527–538 DOI: 10.1021/jp983267h

Unusual Thresholds and Isotope Effects in Al+ + H2/D2/HD Reactions Richard Bell and Jack Simons pp 539–549 DOI: 10.1021/jp983966u

Electron Attachment to CO2 in Supercritical Ethane Masaru NishikawaKengo ItohRichard A. Holroyd pp 550–556 DOI: 10.1021/jp983931u

Issue 05

Photoinduced Electron Transfer from a Higher Excited State of a Porphyrin in a Zinc Porphyrin−Ruthenium(II) tris-Bipyridine Dyad Denis LeGourriérec, Mikael Andersson, Jan Davidsson, Emad Mukhtar, Licheng Sun, and Leif Hammarström pp 557–559 DOI: 10.1021/jp984150w

Fourier Transform Microwave Spectrum, Geometry, and Hyperfine Coupling Constants of Phosphenous Fluoride, OPF Bethany Gatehouse, Th. Brupbacher, and Michael C. L. Gerry pp 560–567 DOI: 10.1021/jp984202h

Experimental and Theoretical Studies of Gas-Phase Ion/Molecule Reactions in SiF4 Forming SiFm+(SiF4)n Clusters (m = 0−3 and n = 0−2) Kenzo Hiraoka, Masayuki Nasu, Akihito Minamitsu, Akitaka Shimizu, and Daisuke OomoriShinichi Yamabe pp 568–572 DOI: 10.1021/jp983253b

Rate Constant and Temperature Dependence for the Reaction of Hydroxyl Radicals with 2-Fluoropropane (HFC-281ea) W. B. DeMore and Edmond W. Wilson, Jr. pp 573–576 DOI: 10.1021/jp9835521

Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine Jiande Gu and Jerzy Leszczynski pp 577–584 DOI: 10.1021/jp9822900

Density Functional Study on the Structures and Energies of the Ti2C2 Cluster R. Sumathi and M. Hendrickx pp 585–591 DOI: 10.1021/jp982776g

Theoretical Studies of Ribose and Its Radicals Produced by Hydrogen Abstraction from Ring Carbons Ning Luo, Arkadi Litvin, and Roman Osman pp 592–600 DOI: 10.1021/jp982799v

Theoretical Studies of Methyleneamino (CH2N) Radical Reactions. 1. Rate Constants and Product Branching Ratios for the CH2N + N2O Process by ab Initio Molecular Orbital/Statistical Theory Calculations D. Chakraborty and M. C. Lin pp 601–606 DOI: 10.1021/jp983175s

Transport of Ions and Molecules in Biopolymeric Gels:  Electroanalytical Studies Malgorzata Ciszkowska and Melissa D. Guillaume pp 607–613 DOI: 10.1021/jp983389+

Molecular Distortion and Exciton Coupling Effects in β Metal-Free Phthalocyanine J. Mizuguchi and S. Matsumoto pp 614–616 DOI: 10.1021/jp9836168

Theoretical Study of the Double Proton Transfer in Hydrogen-Bonded Complexes in the Gas Phase and in Solution: Prototropic Tautomerization of Formamide Yangsoo Kim, Sangbae Lim, Hyun-Jin Kim, and Yongho Kim pp 617–624 DOI: 10.1021/jp983636+

Dipole-Bound Anion of the HNNH3 Isomer of Hydrazine. An Ab Initio Study Piotr SkurskiMaciej GutowskiJack Simons pp 625–631 DOI: 10.1021/jp9836776

Spin−Orbit Effects on the Electronic Structure of Heavy and Superheavy Hydrogen Halides:  Prediction of an Anomalously Strong Bond in H[117] Clinton S. NashBruce E. Bursten pp 632–636 DOI: 10.1021/jp9843407

Thermotropic Behavior of Lipophilic Derivatized [60]Fullerenes Studied by Deuterium NMR, X-ray Diffraction, and Microcalorimetry Michael Hetzer, Thomas Gutberlet, Michael F. Brown, Xavier Camps, Otto Vostrowsky, Hubert Schönberger, Andreas Hirsch, and Thomas M. Bayerl pp 637–642 DOI: 10.1021/jp983427p

Metastable Metal Ion Production in Sputtering dc Glow Discharge Plasmas:  Characterization by Electronic State Chromatography William S. Taylor, Eddie M. Spicer, and Daniel F. Barnas pp 643–650 DOI: 10.1021/jp983887i

Issue 06

Geometry Optimization with an Infinite Basis Set Yao-Yuan Chuang and Donald G. Truhlar pp 651–652 DOI: 10.1021/jp984048z

Conformational Dynamics of Semiflexibly Bridged Donor−Acceptor Systems Studied with a Streak Camera and Spectrotemporal Parametrization of Fluorescence Xavier Y. Lauteslager, Ivo H. M. van Stokkum, Hendrik J. van Ramesdonk, Albert M. Brouwer, and Jan W. Verhoeven pp 653–659 DOI: 10.1021/jp983595h Supporting Info

Picosecond Mechanism of Metal-Ion-Sensitive Fluorescence of Phenylimidazoanthraquinone with Azacrown Hideki Kawai and Toshihiko NagamuraTakayoshi Mori and Katsuhira Yoshida pp 660–664 DOI: 10.1021/jp983872k

Upper Stark State Collisional Relaxation Cross Sections for Single Rotational States of CH3F C. Vallance, W-P. Hu, and P. W. Harland pp 665–670 DOI: 10.1021/jp983671g

Size Dependence of Blackbody Radiation Induced Hydrogen Formation in Al+(H2O)n Hydrated Aluminum Cations and Their Reactivity with Hydrogen Chloride Martin Beyer, Uwe Achatz, Christian Berg, Stefan Joos, Gereon Niedner-Schatteburg, and Vladimir E. Bondybey pp 671–678 DOI: 10.1021/jp983696f

Infrared Spectroscopy of H2S and SH in Rare-Gas Matrixes Esa Isoniemi, Mika Pettersson, Leonid Khriachtchev, Jan Lundell, and Markku Räsänen pp 679–685 DOI: 10.1021/jp9838893

Low-Temperature Matrix Isolation and Photolysis of BCl2N3:  Spectroscopic Identification of the Photolysis Product ClBNCl Lisa A. Johnson, Samantha A. Sturgis, Ismail A. Al-Jihad, Bing Liu, and Julanna V. Gilbert pp 686–690 DOI: 10.1021/jp9836574

Heterogeneous Reaction HOCl + HBr → BrCl + H2O on Ice Films Liang Chu and Liang T. Chu pp 691–699 DOI: 10.1021/jp983407n

Reactions of N(22D) with H2O and D2O; Identification of the Two Exit Channels, NH(ND) + OH(OD) and H(D) + HNO(DNO) Hironobu Umemoto, Takashi Asai, Hideomi Hashimoto, and Takanobu Nakae pp 700–704 DOI: 10.1021/jp9839605

Proton Affinities of Primary Alkanols:  An Appraisal of the Kinetic Method John L. Holmes, Christiane Aubry, and Paul M. Mayer pp 705–709 DOI: 10.1021/jp984094z

Stability of Hyperlithiated Borides Kiet A. Nguyen, G. Naga Srinivas, Tracy P. Hamilton, and Koop Lammertsma pp 710–715 DOI: 10.1021/jp984160x

X-ray Spectroscopic and Quantum-Chemical Characterization of Hydrofullerene C60H36 A. V. Okotrub, L. G. Bulusheva, I. P. Asanov, A. S. Lobach, and Yu. M. Shulga pp 716–720 DOI: 10.1021/jp983043z

Methylcarbyne Radical [CH3C(2A‘ ‘; ã4A2)] and the Chemiionization Reaction:  CH3C + O → CH3CO+ + e- Edmond P. F. LeeTimothy G. Wright pp 721–726 DOI: 10.1021/jp983236m

Ab Initio Studies of Disilazanes:  Structures and Vibrational Properties of Hexachloro-, Hexamethyl-, and Tetrachlorodisilazane Holger FleischerDonald C. McKean pp 727–738 DOI: 10.1021/jp983104t

Bromine and Mixed Bromine Chlorine Oxides:  Wave Function (CCSD(T) and MP2) versus Density Functional Theory (B3LYP) Calculations P. C. GómezL. F. Pacios pp 739–743 DOI: 10.1021/jp983447r

Structures of Furanosides:  Density Functional Calculations and High-Resolution X-ray and Neutron Diffraction Crystal Structures Artem G. Evdokimov, A. Joseph Kalb (Gilboa), Thomas F. Koetzle, Wim T. Klooster, and Jan M. L. Martin pp 744–753 DOI: 10.1021/jp9837840 Supporting Info

Ab Initio Calculations of the 17O NMR Chemical Shift of Hydronium and Dihydroxonium Ions in Their Fluoroborates:  Comparison with Experiment Dan Frcaşiu and Dan Hâncu pp 754–761 DOI: 10.1021/jp9831132

Fukui Functions from the Relaxed Kohn−Sham Orbitals A. Michalak, F. De Proft, P. Geerlings, and R. F. Nalewajski pp 762–771 DOI: 10.1021/jp982761i

Rearrangement and Fragmentation Processes on the Potential Energy Surfaces of the (CHnS)+ (n = 1−4) Systems Raman Sumathi and S. D. PeyerimhoffDebasis Sengupta pp 772–778 DOI: 10.1021/jp983656b Supporting Info

Issue 07

Diffusion of Dioxygen in n-Alkanes Bruce A. Kowert and Nhan C. Dang pp 779–781 DOI: 10.1021/jp984025k

19F and 1H Magnetic Relaxation Dispersion Determination of the Translational Encounter between Ionic Salts and Nitroxide Free Radicals in Aqueous Solution T. R. J. Dinesen, J. Seymour, L. McGowan, S. Wagner, and R. G. Bryant pp 782–786 DOI: 10.1021/jp984014r

One-Electron Reduction and Oxidation Studies of the Radiation Sensitizer Gadolinium(III) Texaphyrin (PCI-0120) and Other Water Soluble Metallotexaphyrins Jonathan L. Sessler, Nicolai A. Tvermoes, Dirk M. Guldi, Tarak D. Mody, and William E. Allen pp 787–794 DOI: 10.1021/jp9838588

Intermolecular Interactions in Conjugated Oligothiophenes. 1. Optical Spectra of Terthiophene and Substituted Terthiophenes Recorded in Various Environments Nicolas DiCésare, Michel Belletête, Claudio Marrano, Mario Leclerc, and Gilles Durocher pp 795–802 DOI: 10.1021/jp983186l

Intermolecular Interactions in Conjugated Oligothiophenes. 2. Quantum Chemical Calculations Performed on Crystalline Structures of Terthiophene and Substituted Terthiophenes Nicolas DiCésare, Michel Belletête, Mario Leclerc, and Gilles Durocher pp 803–811 DOI: 10.1021/jp983187d

Photoionization Mass Spectrometric Study of HOCl:  Photoionization Efficiency Spectrum and Ionization Energy R. Peyton Thorn, Jr. and Louis J. StiefSzu-Cherng Kuo and R. Bruce Klemm pp 812–815 DOI: 10.1021/jp9834053

Vibrational Spectroscopic Study of a Series of α,α‘-Diethyl End-Capped Oligothiophenes with Different Chain Lengths in the Neutral State J. Casado, S. Hotta, V. Hernández, and J. T. López Navarrete pp 816–822 DOI: 10.1021/jp983810u

Low-Temperature Rotational Relaxation of N2 Studied with Resonance-Enhanced Multiphoton Ionization F. J. Aoiz, T. Díez-Rojo, V. J. Herrero, B. Martínez-Haya, M. Menéndez, P. Quintana, L. Ramonat, I. Tanarro, and E. Verdasco pp 823–832 DOI: 10.1021/jp983850y

Far-Infrared Spectra and Two-Dimensional Potential Energy Surfaces Involving the Ring-Puckering Vibration of 2,5-Dihydrothiophene Timothy Klots, SooNo Lee, and Jaan Laane pp 833–837 DOI: 10.1021/jp9841236

Jahn−Teller Effect in VF3 Victor G. Solomonik, James E. Boggs, and John F. Stanton pp 838–840 DOI: 10.1021/jp984462z

Laser Flash Photolysis of SiCl4 at High Temperatures Based on Si- and Cl-Concentration Measurements A. Kunz and P. Roth pp 841–846 DOI: 10.1021/jp9828540

Gas-Phase Reactions of Nickel and Nickel Oxide Clusters with Nitrogen Dioxide. 4. Continued Kinetic and Mechanistic Investigation of Nickel Cluster Reactions with NOx Gases W. D. Vann and A. W. Castleman, Jr. pp 847–857 DOI: 10.1021/jp9837479

Reaction of the OH Radical with Furfural. Spectral and Kinetic Investigation by Pulse Radiolysis and by ab Initio and Semiempirical Methods Mila D'Angelantonio, Salvatore S. Emmi, Gabriella Poggi, and Giancarlo Beggiato pp 858–864 DOI: 10.1021/jp983883d

Cascade Strategy of the Chemically Induced Magnetic Isotope Fractionation Anatoly L. Buchachenko and Vitaly L. Berdinsky pp 865–870 DOI: 10.1021/jp973217x

Adsorption of Atmospheric Gases at the Air−Water Interface. 2. C1−C4 Alcohols, Acids, and Acetone D. J. Donaldson and Darren Anderson pp 871–876 DOI: 10.1021/jp983963h

Temperature Dependent Rate Coefficient for the Reaction O(3P) + NO2 → NO + O2 Tomasz Gierczak, James B. Burkholder, and A. R. Ravishankara pp 877–883 DOI: 10.1021/jp983962p

On the Molecular Basis of Water Hydrolysis. A Detailed ab Initio Study M. I. Bernal-Uruchurtu and I. Ortega-Blake pp 884–892 DOI: 10.1021/jp982573s Supporting Info

C(sp2)−C(sp3) Rotational Barriers in Simple Amides:  H2N−C( - R (R = Methyl, Ethyl, i-Propyl, tert-Butyl) Giovanni Sandrone, David A. Dixon, and Benjamin P. Hay pp 893–902 DOI: 10.1021/jp982649k Supporting Info

Ab Initio Calculation of Aqueous Aluminum and Aluminum−Carboxylate Complex Energetics and 27Al NMR Chemical Shifts J. D. Kubicki, D. Sykes, and S. E. Apitz pp 903–915 DOI: 10.1021/jp983462w

A Density Functional Study of the Structures and Energetics of CXBrO where X = H, Cl, and Br S. Peterson, D. A. Good, and J. S. Francisco pp 916–920 DOI: 10.1021/jp983715l

Measuring Correlated Atomic Motion Using X-ray Diffraction Il-Kyoung Jeong, Thomas Proffen, Farida Mohiuddin-Jacobs, and Simon J. L. Billinge pp 921–924 DOI: 10.1021/jp9836978

Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water Youngshang Pak and Gregory A. Voth pp 925–931 DOI: 10.1021/jp983785s

Density Functional Calculation of 1JC-H Coupling Constants in Cyclohexane and Diheterocyclohexanes. Repercussion of Stereoelectronic Effects on Coupling Constants Gabriel Cuevas, Eusebio Juaristi, and Alberto Vela pp 932–937 DOI: 10.1021/jp983664s

Isomerization of Acetonitrile N-Methylide [CH3CNCH2]•+ and N-Methylketenimine [CH3NCCH2]•+ Radical Cations in the Gas Phase:  Theoretical Study of the [C3,H5,N]•+ Potential Energy Surface Jean-Yves Salpin and Minh Tho NguyenGuy BouchouxPascal Gerbaux and Robert Flammang pp 938–946 DOI: 10.1021/jp983796l

Wave Packet Methods for the Direct Calculation of Energy-Transfer Moments in Molecular Collisions Kimberly S. Bradley and George C. SchatzGabriel G. Balint-Kurti pp 947–952 DOI: 10.1021/jp9839347

An ab Initio Study of Fructose in the Gas Phase Alice Chung-Phillips and Ying Ying Chen pp 953–964 DOI: 10.1021/jp9846126 Supporting Info

Photochemistry of Matrix-Isolated and Thin Film Acid Chlorides:  Quantum Yields and Product Structures Brad Rowland, Paul R. Winter, G. Barney Ellison, Juliusz G. Radziszewski, and Wayne P. Hess pp 965–970 DOI: 10.1021/jp9837481

Issue 08

Vibrational Energy Redistribution in Polyatomic Liquids:  Ultrafast IR−Raman Spectroscopy of Nitromethane John C. Deàk, Lawrence K. Iwaki, and Dana D. Dlott pp 971–979 DOI: 10.1021/jp9839899

Spin and Molecular Dynamics of Biradicals as Studied by Low Field Nuclear Polarization at Variable Temperature Alexandra Yurkovskaya, Stefan Grosse, Sergey Dvinskikh, Olga Morozova, and Hans-Martin Vieth pp 980–988 DOI: 10.1021/jp9836325

Molecular Packing and Molecular Dynamics Study of the Transferability of a Generalized Nitramine Intermolecular Potential to Non-Nitramine Crystals Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson pp 989–998 DOI: 10.1021/jp983847e Supporting Info

Orientational and Vibrational Relaxation Dynamics of Perylene and 1-Methylperylene in n-Alcohols:  Probing the Balance between van der Waals and Hydrogen-Bonding Interactions S. N. Goldie and G. J. Blanchard pp 999–1006 DOI: 10.1021/jp9845219

Theoretical Study of the Electronic Spectrum of the SiC- Anion Z.-L. Cai and J. P. François pp 1007–1013 DOI: 10.1021/jp9831942

Dynamics of Excimer Formation and Relaxation in the T-Shaped Benzene Dimer Toshihiko Hirata, Hiroshi Ikeda, and Hiroyuki Saigusa pp 1014–1024 DOI: 10.1021/jp983814z

Vanadium and Niobium Hexadinitrogen and Hexacarbonyl Complexes:  Electron-Spin-Resonance Spectra at 4 K S. H. Parrish, R. J. Van Zee, and W. Weltner, Jr. pp 1025–1028 DOI: 10.1021/jp983952o

Chemical Shift Tensors of Directly Bonded Phosphorus Nuclei in Unsaturated Four-Membered Rings. Solid-State 31P NMR and Theoretical Study of Trans- and Cis-Substituted Diphosphetes Guy M. Bernard, Gang Wu, Michael D. Lumsden, Roderick E. Wasylishen, Nicole Maigrot, Claude Charrier, and François Mathey pp 1029–1037 DOI: 10.1021/jp984116h

Bromination Reactions Important in the Mechanism of the Belousov−Zhabotinsky System Atchara Sirimungkala, Horst-Dieter Försterling, and Vladimir DlaskRichard J. Field pp 1038–1043 DOI: 10.1021/jp9825213

Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions:  A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation Laura Masgrau, Angels González-Lafont, and José M. Lluch pp 1044–1053 DOI: 10.1021/jp983749t

Ab Initio Quantum Chemical and Experimental (Shock Tube) Studies of the Pyrolysis Kinetics of Acetonitrile Karina Sendt, Emi Ikeda, George B. Bacskay, and John C. Mackie pp 1054–1072 DOI: 10.1021/jp9835216 Supporting Info

CmHn+ Reactions with Atomic and Molecular Nitrogen:  An Experimental Study Graham B. I. Scott, David A. Fairley, Colin G. Freeman, and Murray J. McEwanVincent G. Anicich pp 1073–1077 DOI: 10.1021/jp983797d

Theoretical Study of the H3PNH + H2CO Reaction Mechanism via Five Reaction Channels Wen Cai Lu, Cheng Bu Liu, and Chia Chung Sun pp 1078–1083 DOI: 10.1021/jp982124s

A Theoretical Study of the Electronic Coupling Element for Electron Transfer in Water Newt E. Miller, Matthew C. Wander, and Robert J. Cave pp 1084–1093 DOI: 10.1021/jp983171n

Theory and Modeling of the Binding in Cationic Transition-Metal−Benzene Complexes Chia-Ning Yang and Stephen J. Klippenstein pp 1094–1103 DOI: 10.1021/jp9835770

Structures of RgFn (Rg = Xe, Rn, and Element 118. n = 2, 4.) Calculated by Two-component Spin−Orbit Methods. A Spin−Orbit Induced Isomer of (118)F4 Young-Kyu Han and Yoon Sup Lee pp 1104–1108 DOI: 10.1021/jp983665k

On the Structure of Al2O3 and Photoelectron Spectra of Al2O2- and Al2O3- Edet F. Archibong and Alain St-Amant pp 1109–1114 DOI: 10.1021/jp983695n

An Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Scandium and Titanium Atoms with Nitric Oxide Gary P. Kushto, Mingfei Zhou, and Lester AndrewsCharles W. Bauschlicher Jr. pp 1115–1125 DOI: 10.1021/jp9838036

Electronic Structures of Novel Tetrasilyl-Substituted Ethylenes:  5,5,6,6,11,11,12,12-Octaethyl-5,6,11,12-tetrasilanaphthacene and 1,1‘-Bis(3,4-benzo-2,2,5,5-tetraethyl-2,5-disilacyclopent-3-enylidene) Kazuyoshi Tanaka, Takao Yoshii, and Akihiro ItoMitsuo Ishikawa and Akinobu NakaMamoru Fujitsuka, Akira Watanabe, and Osamu ItoYoichi Matsuzaki pp 1126–1131 DOI: 10.1021/jp983933e

Mechanism of Acid Dissociation in Water Clusters:  Electronic Structure Studies of (H2O)nHX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH·SO2) Angela Smith, Mark A. Vincent, and Ian H. Hillier pp 1132–1139 DOI: 10.1021/jp984216n

Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods Yao-Yuan Chuang, José C. Corchado, and Donald G. Truhlar pp 1140–1149 DOI: 10.1021/jp9842493

Gas-Phase Thermochemistry of Iron Oxides and Hydroxides:  Portrait of a Super-Efficient Flame Suppressant C. Brian Kellogg and Karl K. Irikura pp 1150–1159 DOI: 10.1021/jp9842749 Supporting Info

Comment on “Distinctive Normal Harmonic Vibrations of [2.2]Paracyclophane” Debora Henseler and Georg Hohlneicher pp 1160–1161 DOI: 10.1021/jp981953a

Reply to Comment on “Distinctive Normal Harmonic Vibrations of [2.2]Paracyclophane1” Susan E. Walden and Daniel T. Glatzhofer pp 1162–1163 DOI: 10.1021/jp9844359

Issue 09

Laser Photothermal Melting and Fragmentation of Gold Nanorods:  Energy and Laser Pulse-Width Dependence S. Link, C. Burda, M. B. Mohamed, B. Nikoobakht, and M. A. El-Sayed pp 1165–1170 DOI: 10.1021/jp983141k

Advanced Continuum Approaches for Treating Time Correlation Functions. The Role of Solute Shape and Solvent Structure Drew F. Parsons, Mikhail V. Vener, and Mikhail V. Basilevsky pp 1171–1178 DOI: 10.1021/jp982859x

Influence of Molecular Oxygen on the Charge Transfer Properties of a Co(II)Porphyrin-Al(III)Phthalocyanine Aggregate. Excited States Dynamics and Photobiological Activities T. Fournier, Z. Liu, and T.-H. Tran-ThiD. Houde, N. Brasseur, C. La Madeleine, R. Langlois, and J. E. van LierD. Lexa pp 1179–1186 DOI: 10.1021/jp983936r

Comparison of the Single-Wavelength and Spectral-Reconstruction Methods for Determining the Solvation-Response Function J. A. Gardecki and M. Maroncelli pp 1187–1197 DOI: 10.1021/jp984004q

Λ Doublet Propensities in Ar−NO Rotationally Inelastic Scattering at 220 meV Ao Lin, Stiliana Antonova, Antonis P. Tsakotellis, and George C. McBane pp 1198–1205 DOI: 10.1021/jp984119u

Laboratory Formation of OBrO and Its Reactivity toward Ozone at 298 K Zhuangjie Li pp 1206–1213 DOI: 10.1021/jp983827c

Addition of Protonated Water to SO3 Cynthia Ann Pommerening, Steven M. Bachrach, and Lee S. Sunderlin pp 1214–1220 DOI: 10.1021/jp984104w

Isomerization and Dissociation in Competition:  The Two-Component Dissociation Rates of Methyl Propionate Ions Oleg A. Mazyar and Tomas Baer pp 1221–1227 DOI: 10.1021/jp984322p

Adsorption of the Phosphate Groups on Silica Hydroxyls:  An ab Initio Study Vladimir V. MurashovJerzy Leszczynski pp 1228–1238 DOI: 10.1021/jp981996r

SN2 Interactions in Substitution Reactions and Dissociative Electron Transfer A. M. Kuznetsov pp 1239–1249 DOI: 10.1021/jp9822539

Ab Initio Investigation of Structures and Energies of Low-Lying Electronic States of AlN3, Al3N, and Al2N2 Bong Hyun Boo and Zhaoyang Liu pp 1250–1254 DOI: 10.1021/jp983297k

A Theoretical Investigation of the Structure and Bonding of Diazomethane, CH2N2 Aristotle Papakondylis and Aristides Mavridis pp 1255–1259 DOI: 10.1021/jp983403i

Theoretical Studies of Large (H2O)32-35 Clusters Arshad Khan pp 1260–1264 DOI: 10.1021/jp983515+

Solvation of the Menshutkin Reaction:  A Rigorous Test of the Effective Fragment Method Simon P. Webb and Mark S. Gordon pp 1265–1273 DOI: 10.1021/jp983781n

Chemical Reactivity and Excited-State Density Functional Theory P. K. Chattaraj and A. Poddar pp 1274–1275 DOI: 10.1021/jp983821n

1,3-Dipolar Addition of Phenylazide to the Carbon−Carbon Double Bond:  An ab Initio Study Jasna J. Klicić and Richard A. Friesner pp 1276–1282 DOI: 10.1021/jp9839403

Electronic Structure of a Transient Histidine Radical in Liquid Aqueous Solution:  EPR Continuous-Flow Studies and Density Functional Calculations Günter Lassmann, Leif A. Eriksson, Fahmi Himo, Friedhelm Lendzian, and Wolfgang Lubitz pp 1283–1290 DOI: 10.1021/jp9843454

Issue 10

Square, Pentagon, and Heptagon Rings at BN Nanotube Tips Yahachi Saito and Masatomo Maida pp 1291–1293 DOI: 10.1021/jp983510c

Ultraviolet Photochemistry of Diacetylene with Alkynes and Alkenes:  Spectroscopic Characterization of the Products Caleb A. Arrington, Christopher Ramos, Allison D. Robinson, and Timothy S. Zwier pp 1294–1299 DOI: 10.1021/jp983953g

Reaction of Rb(52D, 72S) with H2 Li-Hsyan Fan, Jye-Jong Chen, Yann-Yow Lin, and Wei-Tzou Luh pp 1300–1305 DOI: 10.1021/jp984334a

Self-Repairing Photosensitized Electron Transfer from Thiones to Methyl Viologen in Aqueous Media Maksudul M. Alam and Osamu Ito pp 1306–1310 DOI: 10.1021/jp984611d

Characterization of the Reaction Products of Laser-Ablated Late Lanthanide Metal Atoms with Dinitrogen. Matrix IR Spectra of LnN, (LnN)2, and Ln(NN)x Molecules Stephen P. Willson and Lester Andrews pp 1311–1321 DOI: 10.1021/jp984181r

A Microwave Study of the Ammonia−Nitric Acid Complex M. E. Ott and K. R. Leopold pp 1322–1328 DOI: 10.1021/jp9841891

Photoinduced Electron Transfer and Adduct Formation between C60/C70 and Optically Active 1,1‘-Binaphthyl-2,2‘-diamine Maged El-Kemary, Mamoru Fujitstuka, and Osamu Ito pp 1329–1334 DOI: 10.1021/jp9828383

Light-Induced Hydrogen Abstraction from Isobutanol by Thienyl Phenyl, Dithienyl, and Thienyl Pyridyl Ketones Fausto Ortica, Aldo Romani, and Gianna Favaro pp 1335–1341 DOI: 10.1021/jp983839y

Low-Temperature Rate Coefficients for Reactions of the Ethynyl Radical (C2H) with C3H4 Isomers Methylacetylene and Allene Ray J. Hoobler and Stephen R. Leone pp 1342–1346 DOI: 10.1021/jp9839596

Spatial Correlations near Turing Instabilities:  Criteria for Wavenumber Selection William Vance and John Ross pp 1347–1356 DOI: 10.1021/jp984443p

DFT-SQM Force Field for Nickel Porphine:  Intrinsic Ruffling Pawel M. Kozlowski, Thomas S. Rush III, Andrzej A. Jarzecki, Marek Z. Zgierski, Bruce Chase, Christine Piffat, Bao-Hui Ye, Xiao-Yuan Li, Peter Pulay, and Thomas G. Spiro pp 1357–1366 DOI: 10.1021/jp9819700

Nonlocal (Pair Site) Reactivity from Second-Order Static Density Response Function:  Gas- and Solution-Phase Reactivity of the Acetaldehyde Enolate as a Test Case Renato Contreras, Luis R. Domingo, Juan Andrés, Patricia Pérez, and Orlando Tapia pp 1367–1375 DOI: 10.1021/jp982801i

Density Functional Study of LinHm Clusters. Electric Dipole Polarizabilities P. Fuentealba and O. Reyes pp 1376–1380 DOI: 10.1021/jp983105l

Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory Volker Jonas and Walter Thiel pp 1381–1393 DOI: 10.1021/jp983600h Supporting Info

Ab Initio Molecular Orbital Study of Cation−π Binding between the Alkali-Metal Cations and Benzene John B. Nicholas, Benjamin P. Hay, and David A. Dixon pp 1394–1400 DOI: 10.1021/jp9837380

Solvation Structures of Manganese(II), Iron(II), Cobalt(II), Nickel(II), Copper(II), Zinc(II), and Gallium(III) Ions in Methanol, Ethanol, Dimethyl Sulfoxide, and Trimethyl Phosphate As Studied by EXAFS and Electronic Spectroscopies Yasuhiro Inada, Hiroo Hayashi, Ken-ichi Sugimoto, and Shigenobu Funahashi pp 1401–1406 DOI: 10.1021/jp983799y Supporting Info

First-Principles Study of the Structures and Vibrational Frequencies for Tetrathiafulvalene TTF and TTF-d4 in Different Oxidation States C. Katan pp 1407–1413 DOI: 10.1021/jp983941v

EPR and AM1 Study of the Structure of the Radical Anion of β-ionone Alexander I. Kruppa, Tatyana V. Leshina, and Valery V. KonovalovLowell D. Kispert pp 1414–1418 DOI: 10.1021/jp984111k

Computational Determination of the Energetics of Boron Ignition/Combustion Reactions Peter Politzer, Pat Lane, and Monica C. Concha pp 1419–1425 DOI: 10.1021/jp9842695

G2 Theory and Experiment in Concert:  Enthalpy of Formation of CH3O−C=O+ and Its Isomers Revisited Paul J. A. RuttinkPeter C. BurgersLorne M. Fell and Johan K. Terlouw pp 1426–1431 DOI: 10.1021/jp984015j

Liesegang Patterns:  Effect of Dissociation of the Invading Electrolyte B. Chopard, M. Droz, J. Magnin, Z. Rácz, and M. Zrinyi pp 1432–1436 DOI: 10.1021/jp984006a

Issue 11

Ab Initio and MM3 Studies of the Conformational Structures of Naphthalene Trimer:  Comparison with Experiment Carlos GonzalezEdward C. Lim pp 1437–1441 DOI: 10.1021/jp984374e

Rotational Coherence Spectroscopy and Structure of Naphthalene Trimer Peyman Benharash, Michael J. Gleason, and Peter M. Felker pp 1442–1446 DOI: 10.1021/jp984636c

NMR Relaxation Studies of the 13CH3 Spin Grouping in the Vicinity of the T1 Minimum Marie-Thérèse Chenon, Reinhard Dunkel, David M. Grant, and Lawrence G. Werbelow pp 1447–1456 DOI: 10.1021/jp982564j Supporting Info

Solvent Effects on the Complex Formation of Benzophenone Ketyl Radical and Triethylamine Toyohiko Abe, Akio Kawai, Yoshizumi Kajii, Kazuhiko Shibuya, and Kinichi Obi pp 1457–1462 DOI: 10.1021/jp9840329

Surface Stoichiometry of Ionic Surfactants at Interfaces:  A New Thermodynamic Model Isabelle Berlot, Pierre Labbé, Pierre Letellier, Jean-Claude Moutet, and David Segal pp 1463–1467 DOI: 10.1021/jp984130u

Dynamics of Endoergic Bimolecular Proton Transfer Reactions:  F- + ROH → HF + RO- (R = H, CH3, CH3CH2, (CH3)2CH, and (CH3)3C) Vincent F. DeTuri, Moon A. Su, and Kent M. Ervin pp 1468–1479 DOI: 10.1021/jp9842392

ENDOR and ESR Studies of Radical Cations of Methyl-Substituted Benzene in Halocarbon Matrices R. M. Kadam, Y. Itagaki, R. Erickson, and A. Lund pp 1480–1486 DOI: 10.1021/jp9843149

Transition State Resonances in the Reaction Cl + H2 → HCl + H Jay Srinivasan, Thomas C. Allison, David W. Schwenke, and Donald G. Truhlar pp 1487–1503 DOI: 10.1021/jp984549k

Resonant Fluorescence Quenching of Aromatic Hydrocarbons by Carbon Disulfide Henning Groenzin and Oliver C. MullinsWilliam W. Mullins pp 1504–1508 DOI: 10.1021/jp983261s

Conformational Studies of Cyclopropylmethylacetylene from Temperature Dependent FT-IR Spectra of Xenon Solutions and Ab Initio Calculations Gamil A. Guirgis, C. J. Wurrey, Zhenhong Yu, Xiaodong Zhu, and James R. Durig pp 1509–1517 DOI: 10.1021/jp9834558 Supporting Info

Cluster Ion Formation from Alcohol Solutions of CaI2 Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 1518–1522 DOI: 10.1021/jp983559i

Hydrogen Stretching Vibrational Circular Dichroism in Methyl Lactate and Related Molecules Denise M. P. Gigante, Fujin Long, Louise A. Bodack, Jeffrey M. Evans, James Kallmerten, Laurence A. Nafie, and Teresa B. Freedman pp 1523–1537 DOI: 10.1021/jp9837885

Spectral Analysis and Photofragmentation Dynamics of the Perdeuteromethoxy Radical Brian E. Applegate, Michael B. Pushkarsky, and Terry A. Miller pp 1538–1546 DOI: 10.1021/jp984141n

Photoionization Spectroscopy of KAu and NaAu Diatomics A. Stangassinger, A. M. Knight, and M. A. Duncan pp 1547–1552 DOI: 10.1021/jp984402t

Chemical Kinetic Approach To The Mechanism Of Coupled Transport Of Cu(II) Ions Through Bulk Liquid Membranes M. SzpakowskaO. B.Nagy pp 1553–1559 DOI: 10.1021/jp982779t

Time-Resolved Emission Studies of Intermolecular Triplet Excimers in Fluid Solutions:  Dibenzofuran and Dibenzothiophene Revisited Xiaohong Wang, Jinquian Tian, William G. Kofron, and Edward C. Lim pp 1560–1565 DOI: 10.1021/jp983001a

A Shock Tube Study of the Product Branching Ratio for the Reaction NH2 + NO Using Frequency-Modulation Detection of NH2 M. Votsmeier, S. Song, R. K. Hanson, and C. T. Bowman pp 1566–1571 DOI: 10.1021/jp983613v

Electrochemical Reduction of Bisulfite in Mildly Acidic Buffers: Kinetics of Sulfur Dioxide−Bisulfite Interconversion Yuriy V. Tolmachev and Daniel A. Scherson pp 1572–1578 DOI: 10.1021/jp983752c

Fluorescence of 2,3-Diazabicyclo[2.2.2]oct-2-ene Revisited:  Solvent-Induced Quenching of the n,π*-Excited State by an Aborted Hydrogen Atom Transfer Werner M. Nau, Gerhard Greiner, Hermann Rau, Julia Wall, Massimo Olivucci, and J. C. Scaiano pp 1579–1584 DOI: 10.1021/jp984303f

Gas-Phase Chemistry of Vanadium Oxide Cluster Cations 3. Reactions with CCl4 R. C. Bell, K. A. Zemski, and A. W. Castleman, Jr. pp 1585–1591 DOI: 10.1021/jp984296v

Hydrogen Peroxide Production in the Radiolysis of Water with Heavy Ions Barbara Pastina and Jay A. LaVerne pp 1592–1597 DOI: 10.1021/jp984433o

Modeling with Semiempirical Molecular Connectivity Terms Lionello Pogliani pp 1598–1610 DOI: 10.1021/jp983268+

Ab Initio Calculations on Uracil−Water Tanja van Mourik, Sarah L. Price, and David C. Clary pp 1611–1618 DOI: 10.1021/jp983337k

Density Functional Theory Investigation of the Electronic Structure and Spin Density Distribution in Peroxyl Radicals Michael J. Raiti and Michael D. Sevilla pp 1619–1626 DOI: 10.1021/jp983514h Supporting Info

Geometry and Electronic Structure of Titanacycloalkenes Daniel B. Lawson and Roger L. DeKock pp 1627–1633 DOI: 10.1021/jp983507t Supporting Info

Ab Initio Calculations of Monosubstituted (CH3OH, CH3SH, NH3) Hydrated Ions of Zn2+ and Ni2+ Lubomír Rulíšek and Zdeněk Havlas pp 1634–1639 DOI: 10.1021/jp983540f

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels Sílvia Simon and Miquel DuranJ. J. Dannenberg pp 1640–1643 DOI: 10.1021/jp9842188

Molecular Structure of the Aluminum Halides, Al2Cl6, AlCl3, Al2Br6, AlBr3, and AlI3, Obtained by Gas-Phase Electron-Diffraction and ab Initio Molecular Orbital Calculations Kirsten Aarset, Quang Shen, Hanne Thomassen, Alan D. Richardson, and Kenneth Hedberg pp 1644–1652 DOI: 10.1021/jp9842042 Supporting Info

Theoretical Study of X−H Bond Energetics (X = C, N, O, S):  Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials G. A. DiLabio, D. A. Pratt, A. D. LoFaro, and J. S. Wright pp 1653–1661 DOI: 10.1021/jp984369a

A Gas-Phase Basicity Scale for Selenocarbonyl Compounds Based on High-Level ab Initio and Density Functional Theory Calculations Ana I. González, Otilia Mó, and Manuel Yáñez pp 1662–1668 DOI: 10.1021/jp984734y Supporting Info

The Thermal Decomposition of 1,2-Dioxetane Revisited Sarah Wilsey, Fernando Bernardi, Massimo Olivucci, Michael A. Robb, Sean Murphy, and Waldemar Adam pp 1669–1677 DOI: 10.1021/jp9848086 Supporting Info

Nitric/Nitrous Acid Equilibria in Supercritical Water Jerzy Chlistunoff, Kirk J. Ziegler, Leon Lasdon, and Keith P. Johnston pp 1678–1688 DOI: 10.1021/jp983745o

Editor's Comments on “Hydrogen Bonding at Aerosol Interface” by Jian-Xiang Zhang, Denise Aiello, and Pamela M. Aker, J. Phys. Chem. 1995, 99, 721. p 1689 DOI: 10.1021/jp990283l

Highly Mobile Solvent Holes in Viscous Squalane Solutions As Detected by Quantum Beats and MARY Spectroscopy Techniques Oleg M. Usov, Dmitrii V. Stass, Boris M. Tadjikov, and Yuri N. Molin p 1690 DOI: 10.1021/jp984509g

Issue 12

UV Photolysis of ClOOCl Teresa A. Moore and Mitchio OkumuraJames W. Seale and Timothy K. Minton pp 1691–1695 DOI: 10.1021/jp984410+

Photophysics and Photochemistry of Planar Alkylanthraquinones (the 1-Methyl and 1,4-Dimethyl Compounds) Studied by Subpicosecond and Nanosecond Laser Photolysis as Well as Steady-State Photolysis Toshihiro Nakayama, Yukiyoshi Torii, Tetsuhiko Nagahara, Sadao Miki, and Kumao Hamanoue pp 1696–1703 DOI: 10.1021/jp9833653

Specific Features of Kinetics of Stochastically Gated, Diffusion-Controlled Reactions A. I. Shushin pp 1704–1713 DOI: 10.1021/jp9836729

Anisotropic Intersystem Crossing from the Upper Excited Triplet States of Anthracenes: Two-laser Time-Resolved EPR Study Yoshiyuki Kamata, Kimio Akiyama, and Shozo Tero-Kubota pp 1714–1718 DOI: 10.1021/jp983916p

Enthalpy, Volume, and Entropy Changes Associated with the Electron Transfer Reaction between the 3MLCT State of Ru(Bpy)32+ and Methyl Viologen Cation in Aqueous Solutions Claudio D. Borsarelli and Silvia E. Braslavsky pp 1719–1727 DOI: 10.1021/jp984201p

High-Pressure Raman Study of Anthracene Liang Zhao, Bruce J. Baer, and Eric L. Chronister pp 1728–1733 DOI: 10.1021/jp9838994

Collision-Induced Fine-Structure Transitions of Hg(63P1 → 63P0) with N2 and CO. 1. Initial Orbital Alignment Effects Misaki Okunishi, Junichi Hashimoto, Hisashi Chiba, Kenji Ohmori, Kiyoshi Ueda, and Yukinori Sato pp 1734–1741 DOI: 10.1021/jp9841844

Collision-Induced Fine-Structure Transitions of Hg(63P1 → 63P0) with N2 and CO. 2. Translational Energy Dependence Misaki Okunishi, Junichi Hashimoto, Hisashi Chiba, Kenji Ohmori, Kiyoshi Ueda, and Yukinori Sato pp 1742–1747 DOI: 10.1021/jp984185w

Absorption and Resonance Raman Study of the 2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase Anthony P. Esposito, Todd Stedl, Hannes Jónsson, and Philip J. ReidKirk A. Peterson pp 1748–1757 DOI: 10.1021/jp984368i

Molecular Structure of 3,4-Difluorofuran-2,5-dione (Difluoromaleic Anhydride) As Determined by Electron Diffraction and Microwave Spectroscopy in the Gas Phase and by Theoretical Computations Basil T. Abdo, Halima Amer, R. Eric Banks, Paul T. Brain, A. Peter Cox, Oliver J. Dunning, Vincent Murtagh, David W. H. Rankin, Heather E. Robertson, and Bruce A. Smart pp 1758–1767 DOI: 10.1021/jp984554o Supporting Info

Theoretical Investigation of the Role of Intramolecular Hydrogen Bonding in β-Hydroxyethoxy and β-Hydroxyethylperoxy Radicals in the Tropospheric Oxidation of Ethene Luc Vereecken and Jozef Peeters pp 1768–1775 DOI: 10.1021/jp9826930 Supporting Info

Femtosecond Photodissociation Dynamics of Bis(julolidine) Disulfide in Polar and Apolar Solvents A. Lochschmidt, N. Eilers-König, N. Heineking, and N. P. Ernsting pp 1776–1784 DOI: 10.1021/jp982846j

A Simple Method for Measuring the pH of Acid Solutions Under High Pressure Murielle Hayert, Jean-Marie Perrier-Cornet, and Patrick Gervais pp 1785–1789 DOI: 10.1021/jp983204z

Experimental Studies and Quantitative Modeling of Turing Patterns in the (Chlorine Dioxide, Iodine, Malonic Acid) Reaction B. Rudovics, E. Barillot, P. W. Davies, E. Dulos, J. Boissonade, and P. De Kepper pp 1790–1800 DOI: 10.1021/jp983210v

Ultrafast Photoinduced Solute−Solvent Electron Transfer:  Configuration Dependence Igor V. Rubtsov, Hideaki Shirota, and Keitaro Yoshihara pp 1801–1808 DOI: 10.1021/jp9839145

Kinetics of High Excited State Cr(a5GJ) Depletion by O2, NO, N2O, and N2 K. Honma pp 1809–1813 DOI: 10.1021/jp9840681

Quantitative Estimation of Segregation Indices in a CSTR on a Unique Parallel Competing Reaction Scheme C. I. Liu, W. W. Lin, and D. J. Lee pp 1814–1817 DOI: 10.1021/jp9841889

Frequency-Dependent Molecular Polarizability and Refractive Index:  Are Substituent Contributions Additive? Kristian O. Sylvester-HvidPer-Olof ÅstrandMark A. RatnerKurt V. Mikkelsen pp 1818–1821 DOI: 10.1021/jp981196g

Molecular Applications of a Size-Consistent State-Specific Multireference Perturbation Theory with Relaxed Model-Space Coefficients Uttam Sinha Mahapatra, Barnali Datta, and Debashis Mukherjee pp 1822–1830 DOI: 10.1021/jp9832995

Hydration of UO22+ and PuO22+ Steven Spencer, Laura Gagliardi, Nicholas C. Handy, Andrew G. Ioannou, Chris-Kriton Skylaris, and Andrew WillettsAdrian M. Simper pp 1831–1837 DOI: 10.1021/jp983543s

A Theoretical Study of the Electronic Spectra of N9 and N7 Purine Tautomers Antonio Carlos BorinLuis Serrano-AndrésMarkus P. Fülscher and Björn O. Roos pp 1838–1845 DOI: 10.1021/jp983591c

Potential Energy Function and Vibrational States of the Electronic Ground State of N4+ Celine Léonard and Pavel RosmusStuart Carter and Nicholas C. Handy pp 1846–1852 DOI: 10.1021/jp984062b

Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic Potentials Jane S. Murray, Fakhr Abu-Awwad, and Peter Politzer pp 1853–1856 DOI: 10.1021/jp984271w

Theoretical Studies on the Continuum Solvation of Some N,N‘-Dimethyl- and N-Methyl,N‘-acetyl-Guanidine and Guanidinium Conformers Giuliano Alagona and Caterina GhioPeter I. Nagy and Graham J. Durant pp 1857–1867 DOI: 10.1021/jp984268c

Implementation and Testing of a Frozen Density Matrix−Divide and Conquer Algorithm Maria D. Ermolaeva, Arjan van der Vaart, and Kenneth M. Merz, Jr. pp 1868–1875 DOI: 10.1021/jp984312o

Heats of Formation for CFn (n = 1−4), CFn+ (n = 1−4), and CFn- (n =1−3) Alessandra Ricca pp 1876–1879 DOI: 10.1021/jp9843555

High Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching Branko S. Jursic pp 1880–1885 DOI: 10.1021/jp984394g

The 1A1, ã 3B1 and à 1B1 Electronic States of the Aluminum Dihydride Anion Brian C. Hoffman, Yukio Yamaguchi, and Henry F. Schaefer III pp 1886–1893 DOI: 10.1021/jp984714w

Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives Tomohiro Hashimoto, Yoong-Kee Choe, Haruyuki Nakano, and Kimihiko Hirao pp 1894–1904 DOI: 10.1021/jp984807d

Dissociation Energies and Kinetics of Aminopyrimidinium Radicals by ab Initio and Density Functional Theory František Tureek and Jill K. Wolken pp 1905–1912 DOI: 10.1021/jp984826n Supporting Info

Issue 13

Correlated ab Initio Electronic Structure Calculations for Large Molecules Richard A. Friesner, Robert B. Murphy, Michael D. Beachy, Murco N. Ringnalda, W. Thomas Pollard, Barry D. Dunietz, and Yixiang Cao pp 1913–1928 DOI: 10.1021/jp9825157

State-Resolved Photofragmentation of [ClNO]n van der Waals Clusters in a Supersonic Jet Carlos Conde, Christof Maul, and Edwin Quiñones pp 1929–1938 DOI: 10.1021/jp9840127

Proton-Transfer Tautomerism of 7-Hydroxyquinolines Mediated by Hydrogen-Bonded Complexes Pi-Tai Chou, Chin-Yen Wei, Churng-Ren Chris Wang, Fa-Tsai Hung, and Chen-Pin Chang pp 1939–1949 DOI: 10.1021/jp983201m

Triplet Dynamics of Conformationally Distorted Porphyrins in Isotropic Liquids and Liquid Crystals. Time-Resolved Electron Paramagnetic Resonance Study Shalom Michaeli, Shay Soffer, and Haim LevanonMathias O. Senge and Werner W. Kalisch pp 1950–1957 DOI: 10.1021/jp983772e

Internal Conversion in 1-Aminonaphthalenes. Influence of Amino Twist Angle Ingo Rückert, Attila Demeter, Olaf Morawski, Wolfgang Kühnle, Erich Tauer, and Klaas A. Zachariasse pp 1958–1966 DOI: 10.1021/jp984115p

Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approaches H. Szichman and A. J. C. Varandas pp 1967–1971 DOI: 10.1021/jp984434g

The Electronic Structure of the (CH3)2N Radical and the Pyrolysis Mechanism of Dimethylnitrosamine:  A HeI Photoelectron Spectroscopic Study Qiao Chunhua, Hong Gongyi, and Wang Dianxun pp 1972–1975 DOI: 10.1021/jp9829142

Conformational Stability of 3-Fluoropropene in Rare Gas Solutions from Temperature-Dependent FT-IR Spectra and ab Initio Calculations B. J. van der Veken and W. A. HerreboutD. T. Durig, Wayne Zhao, and J. R. Durig pp 1976–1985 DOI: 10.1021/jp9835162 Supporting Info

Electron Spin Polarizations of Phthalocyaninatosilicon Covalently Linked to One TEMPO Radical in the Excited Quartet and Doublet Ground States Kazuyuki Ishii, Yoshiharu Hirose, and Nagao Kobayashi pp 1986–1990 DOI: 10.1021/jp983624o

Photophysical Studies on Molecular Chirality: Ground and Excited State Enantioselective Interactions between 2-Naphthyl-1-ethanol and Natural Bicyclic Compounds F. Lahmani, K. Le Barbu, and A. Zehnacker-Rentien pp 1991–1996 DOI: 10.1021/jp984222j

Reactivity and Photoionization Studies of Bimetallic Cobalt−Manganese Clusters G. M. Koretsky, K. P. Kerns, G. C. Nieman, M. B. Knickelbein, and S. J. Riley pp 1997–2006 DOI: 10.1021/jp9844157

Intracluster Ion−Molecule Reactions of Dimer Cations of Phenylsilanes Haruki Ishikawa, Jun-ichi Hashimoto, Yoichi Shimanuki, and Naohiko Mikami pp 2007–2012 DOI: 10.1021/jp9844361

Infrared Spectra of OMCO (M = Cr−Ni), OMCO- (M = Cr−Cu), and MCO2- (M = Co−Cu) in Solid Argon Mingfei Zhou, Binyong Liang, and Lester Andrews pp 2013–2023 DOI: 10.1021/jp984439d

Simultaneous Thermal and Plasma Chemical Activation of Conversions in H2−I2−HI Mixtures Frank Miethke, Hans-Erich Wagner, Alfred Rutscher, and Siegfried Gundermann pp 2024–2030 DOI: 10.1021/jp982196j

Chlorine Atom Initiated Oxidation of Chlorinated Ethenes:  Results for 1,1-Dichloroethene (H2C=CCl2), 1,2-Dichloroethene (HClC=CClH), Trichloroethene (HClC=CCl2), and Tetrachloroethene (Cl2C=CCl2) Alam S. Hasson and Ian W. M. Smith pp 2031–2043 DOI: 10.1021/jp983583w

Adsorption and Desorption of HCl on Ice Marcia J. Isakson and Greg O. Sitz pp 2044–2049 DOI: 10.1021/jp984106g

A Novel Small-Ratio Relative-Rate Technique for Measuring OH Formation Yields from the Reactions of O3 with Alkenes in the Gas Phase, and Its Application to the Reactions of Ethene and Propene Suzanne E. Paulson, Jill D. Fenske, Atish D. Sen, and Tyrone W. Callahan pp 2050–2059 DOI: 10.1021/jp984140v

Theoretical Investigation of the Reaction of O(3P) with CH2Cl Baoshan Wang, Hua Hou, and Yueshu Gu pp 2060–2065 DOI: 10.1021/jp984306s

Infrared Spectra and Density Functional Calculations for OMCO, OM−(η2-CO), OMCO+, and OMOC+ (M = V, Ti) in Solid Argon Mingfei Zhou and Lester Andrews pp 2066–2075 DOI: 10.1021/jp9844009

Kinetic Isotope Effect in the Gas-Phase Reaction of Muonium with Molecular Oxygen Ulrich Himmer, Herbert Dilger, and Emil RodunerJames J. Pan, Donald J. Arseneau, and Donald G. FlemingMasayoshi Senba pp 2076–2087 DOI: 10.1021/jp984422v

Prediction of Absolute Rate Constants for the Reactions of NH2 with Alkanes from ab Initio G2M/TST Calculations A. M. Mebel and M. C. Lin pp 2088–2096 DOI: 10.1021/jp9844922

Fluorescence Excitation Spectrum of OClO (Ã2A2) Soon-Mi Lim, Taek-Soo Kim, Goo-Il Lim, Sang Kyu Kim, and Young S. Choi pp 2097–2099 DOI: 10.1021/jp9847888

Theoretical Investigation of the Reaction of ClONO2 with H2O on Water Clusters Si Chuan Xu and Xin Sheng Zhao pp 2100–2106 DOI: 10.1021/jp9814045

Magnesium Dicyanide:  Three Isomers or Seven? Simon Petrie pp 2107–2116 DOI: 10.1021/jp983401y

Multicenter Integration Scheme for Electronic Structure Calculations of Periodic and Nonperiodic Polyatomic Systems Zijing Lin, John E. Jaffe, and Anthony C. Hess pp 2117–2127 DOI: 10.1021/jp983668x

Gaseous Trihalogen Cations. Formation, Structure and Reactivity of Cl3+ and Cl2F+ Ions from a Joint ab Initio and FT-ICR Study Fulvio Cacace, Giulia de Petris, Federico Pepi, Marzio Rosi, and Anna Troiani pp 2128–2133 DOI: 10.1021/jp9841079

Ab Initio and Density Functional Theory Study of the Geometric Structure, Vibrational Frequency, Torsional Potential, and Isomerization of Dichlorodisulfane (ClSSCl) Debananda Das and Scott L. Whittenburg pp 2134–2140 DOI: 10.1021/jp984210y

Structures, Vibrational Frequencies and Polarizabilities of Diazaborinines, Triazadiborinines, Azaboroles, and Oxazaboroles Robert J. Doerksen and Ajit J. Thakkar pp 2141–2151 DOI: 10.1021/jp984256r Supporting Info

Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes Dilip K. Maity, Wendell T. Duncan, and Thanh N. Truong pp 2152–2159 DOI: 10.1021/jp984281x

Ab Initio Study of the Most Stable C4H5 Isomers C. L. Parker and A. L. Cooksy pp 2160–2169 DOI: 10.1021/jp984535e Supporting Info

An ab Initio Study on the Equilibrium Structure and XCN Bending Energy Levels of Halofulminates:  ClCNO Jacek Koput pp 2170–2174 DOI: 10.1021/jp984600k

Issue 14

Bryan Earl Kohler, 1940−1997 Biographical Sketch pp 2175–2178 DOI: 10.1021/jp984676g

Students, Postdoctoral Associates, and Collatorators of Bryan Earl Kohler p 2179 DOI: 10.1021/jp9846779

Publications of Bryan Earl Kohler pp 2180–2183 DOI: 10.1021/jp9846781

Conformers of n-Si5Me12:  A Comparison of ab Initio and Molecular Mechanics Methods Bo AlbinssonDean Antic, Frank Neumann, and Josef Michl pp 2184–2196 DOI: 10.1021/jp982920y Supporting Info

Calculation of Ground and Excited State Polarizabilities of Unsubstituted and Donor/Acceptor Polyenes:  A Comparison of the Finite-Field and Sum-Over-States Methods Sarah A. Locknar, Linda A. Peteanu, and Zhigang Shuai pp 2197–2201 DOI: 10.1021/jp9831381

Femtosecond Polarized Pump−Probe and Stimulated Emission Spectroscopy of the Isomerization Reaction of Rhodopsin Gilad Haran, Elisabeth A. Morlino, Jens Matthes, Robert H. Callender, and Robin M. Hochstrasser pp 2202–2207 DOI: 10.1021/jp9832847

3-Picolyl and 2,5-Lutidyl Radicals:  Generation, Optical Spectroscopy, and ab Initio Calculations J. A. Bray and E. R. Bernstein pp 2208–2213 DOI: 10.1021/jp983457s

Solvation of the 2,5-Lutidyl Radical in Small van der Waals Clusters J. A. Bray and E. R. Bernstein pp 2214–2219 DOI: 10.1021/jp983458k

Modeling the Spectroscopy of the Lowest Excited Singlet State of cis,trans-1,3,5,7-Octatetraene:  The Role of Symmetry Breaking and Vibronic Interactions Wybren Jan BumaFrancesco Zerbetto pp 2220–2226 DOI: 10.1021/jp983522y

A Reversible “Dark State” Mechanism for Complexity of the Fluorescence of Tryptophan in Proteins Bruce S. Hudson, Joseph M. Huston, and Gerardo Soto-Campos pp 2227–2234 DOI: 10.1021/jp983585g

Vibrational and Photochemical Consequences of an Asp Residue Near the Photoactive Accessory Bacteriochorophyll in the Photosynthetic Reaction Center Kazimierz Czarnecki, Christine Kirmaier, Dewey Holten, and David F. Bocian pp 2235–2246 DOI: 10.1021/jp983558q

Nonexponential Fluorescence Decay of Diphenylhexatriene Vapor:  Influence of Collisions on Vibrational Relaxation in the 21Ag Manifold Takao Itoh pp 2247–2250 DOI: 10.1021/jp983584o

Transition Dipole Orientation of Linear Polyenes:  Semiempirical Models and Extrapolation to the Infinite Chain Limit Robert R. Birge, Marek Z. Zgierski, Luis Serrano-Andres, and Bruce S. Hudson pp 2251–2255 DOI: 10.1021/jp983588t

Determination of the Structure of the Argon Cyclobutanone van der Waals Complex Michaeleen R. Munrow, Wallace C. Pringle, and Stewart E. Novick pp 2256–2261 DOI: 10.1021/jp9836527

Effects of an Applied Field on the Structure of Finite Polyenes S. N. Yaliraki and R. J. Silbey pp 2262–2266 DOI: 10.1021/jp983655j

Singlet and Triplet Energy Transfer in the Peridinin−Chlorophyll a−Protein from Amphidinium carterae James A. Bautista, Roger G. Hiller, Frank P. Sharples, David Gosztola, Michael Wasielewski, and Harry A. Frank pp 2267–2273 DOI: 10.1021/jp983943f

Angular Orientation of the Retinyl Chromophore of Bacteriorhodopsin:  Reconciliation of 2H NMR and Optical Measurements Bruce S. Hudson and Robert R. Birge pp 2274–2281 DOI: 10.1021/jp9836271

Coupling Strength Distributions for Dynamic Interactions Experienced by Probe Molecules in a Polymer Host Elizabeth A. Donley, Hermann Bach, Urs P. Wild, and Taras Plakhotnik pp 2282–2289 DOI: 10.1021/jp983653z

Femtosecond, Frequency-Agile, Phase-Sensitive-Detected, Multi-Wave-Mixing Nonlinear Optical Spectroscopy Applied to π-Electron Photonic Materials K. A. Drenser, R. J. Larsen, F. P. Strohkendl, and L. R. Dalton pp 2290–2301 DOI: 10.1021/jp983651e

Conformations of β-Fluorophenetole and Their Reactivities Studied by Supersonic Jet/REMPI Spectroscopy Bryan E. Kohler, Thomas Hellman Morton, Viet Nguyen, and Thomas A. Shaler pp 2302–2309 DOI: 10.1021/jp983654r Supporting Info

Spectral Diffusion in Proteins:  A Simple Phenomenological Model J. L. Skinner, J. Friedrich, and J. Schlichter pp 2310–2311 DOI: 10.1021/jp983751k

Thermal Chemistry of 1,6-Diiodohexane on Ni(100) Single-Crystal Surfaces:  Mimicking Cyclization Reactions Sariwan Tjandra and Francisco Zaera pp 2312–2320 DOI: 10.1021/jp983746g

The Calculation of Spectroscopic Jahn−Teller Parameters by ab Initio Methods Timothy A. Barckholtz and Terry A. Miller pp 2321–2336 DOI: 10.1021/jp983829x

Rotationally Resolved Electronic Spectra of trans,trans-Octatetraene and Its Derivatives J. F. Pfanstiel and D. W. PrattB. A. Tounge and R. L. Christensen pp 2337–2347 DOI: 10.1021/jp9838285

Regio- and Stereochemistry of Alkene Expulsion from Ionized sec-Alkyl Phenyl Ethers John C. TraegerAlberto Luna and Jeanine C. TortajadaThomas Hellman Morton pp 2348–2358 DOI: 10.1021/jp983886q

Lattice Dynamics of Laser-Heated GaAs Crystals by Means of Time-Resolved X-ray Diffraction Peilin Chen, Ivan V. Tomov, and Peter M. Rentzepis pp 2359–2363 DOI: 10.1021/jp983885y

The Singlet-State Photophysics and Photochemistry of Polyenes:  Application of the Twin-State Model and of the Phase-Change Theorem Shmuel Zilberg and Yehuda Haas pp 2364–2374 DOI: 10.1021/jp983893e

Fluorescence from Conjugated Polymer Aggregates in Dilute Poor Solution Jui-Hung Hsu and Wunshain FannPei-Hsi TsaoKuen-Ru Chuang and Shaw-An Chen pp 2375–2380 DOI: 10.1021/jp983921t

A Dynamical Transition in the Protein Myoglobin Observed by Infrared Vibrational Echo Experiments K. D. Rector, J. R. Engholm, C. W. Rella, J. R. Hill, D. D. Dlott, and M. D. Fayer pp 2381–2387 DOI: 10.1021/jp983923d

Femtosecond Studies of Electronic Relaxation, Vibrational Relaxation, and Rotational Diffusion in all-trans-1,8-Diphenyl-1,3,5,7-octatetraene W. Atom YeeRobert H. O'Neil, James W. Lewis, Jin Z. Zhang, and David S. Kliger pp 2388–2393 DOI: 10.1021/jp983922l

Aggregation Quenching of Luminescence in Electroluminescent Conjugated Polymers Rachel Jakubiak, Christopher J. Collison, Wai Chou Wan, and Lewis J. RothbergBing R. Hsieh pp 2394–2398 DOI: 10.1021/jp9839450

S1 and S2 States of Apo- and Diapocarotenes Ronald L. Christensen, Michelle Goyette, Laurie Gallagher, Joanna Duncan, and Beverly DeCosterJohan Lugtenburg, Frans Jos Jansen, and Ineke van der Hoef pp 2399–2407 DOI: 10.1021/jp983946s

Nonphotochemical Hole Burning Investigated at the Single-Molecule Level:  Stark Effect Measurements on the Original and Photoproduct State F. Kulzer, R. Matzke, C. Bräuchle, and Th. Basché pp 2408–2411 DOI: 10.1021/jp9839448

Qy-Level Structure and Dynamics of Solubilized Light-Harvesting Complex II of Green Plants:  Pressure and Hole Burning Studies J. Pieper, M. Rätsep, R. Jankowiak, K.-D. Irrgang, J. Voigt, G. Renger, and G. J. Small pp 2412–2421 DOI: 10.1021/jp983957l

Effects of Aggregation on Trimeric Light-Harvesting Complex II of Green Plants:  A Hole-Burning Study J. Pieper, K.-D. Irrgang, M. Rätsep, R. Jankowiak, Th. Schrötter, J. Voigt, G. J. Small, and G. Renger pp 2422–2428 DOI: 10.1021/jp983958d

Stark Effect on Single Molecules of Dibenzanthanthrene in a Naphthalene Crystal and in a n-Hexadecane Shpol'skii Matrix Ch. Brunel, Ph. Tamarat, B. Lounis, J. C. Woehl, and M. Orrit pp 2429–2434 DOI: 10.1021/jp983956t

Effects of Electrostatic Fields and Potentials on the Electronic Energies of Conjugated Organic Molecules Bryan E. Kohler and Jörg C. Woehl pp 2435–2445 DOI: 10.1021/jp9839551

Femtosecond Study of Exciton Transport Dynamics in (Phthalocyaninato)polysiloxane Jan Ern, Alexander Bock, Lionel Oddos-Marcel, Heiko Rengel, Gerhard Wegner, H. Peter Trommsdorff, and Carola Kryschi pp 2446–2450 DOI: 10.1021/jp984064w

s-Dipentacene:  Structure, Spectroscopy, and Temperature- and Pressure-Dependent Photochemistry Otto Berg, Eric L. Chronister, Tomihiro Yamashita, and Gary W. ScottRobert M. SweetJoseph Calabrese pp 2451–2459 DOI: 10.1021/jp984066g Supporting Info

Ultrafast Photoionization Dynamics of Indole in Water Jorge Peon, Gina C. Hess, Jean-Marc L. Pecourt, Tetsuro Yuzawa, and Bern Kohler pp 2460–2466 DOI: 10.1021/jp9840782

Competition between Dipolar Relaxation and Double Proton Transfer in the Electronic Spectroscopy of Pyrroloquinolines Juan Carlos del Valle, Esteban Domínguez, and Michael Kasha pp 2467–2475 DOI: 10.1021/jp9840679

Bryan Earl Kohler, 1940−1997 Bruce S. Hudson p 2476 DOI: 10.1021/jp990427w

Issue 15

Large Mass Independent Sulfur Isotope Fractionations during the Photopolymerization of 12CS2 and 13CS2 Peter Zmolek, Xianping Xu, Teresa Jackson, Mark H. Thiemens, and William C. Trogler pp 2477–2480 DOI: 10.1021/jp9907140

Fluorescence of Retinal Schiff Base in Alcohols Sergei M. BachiloTomas Gillbro pp 2481–2488 DOI: 10.1021/jp983646a

Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework Abhijit Chatterjee, Takashi Iwasaki, and Takeo Ebina pp 2489–2494 DOI: 10.1021/jp9836832

Solvation Dynamics in Nonassociated Polar Solvents Ranjit Biswas and Biman Bagchi pp 2495–2500 DOI: 10.1021/jp983739s

Electron Localization in Polysilane Radical Ions Hiroto Tachikawa pp 2501–2505 DOI: 10.1021/jp983741j

Molecular Dynamics Simulations of the Solvation of Coumarin 153 in a Mixture of an Alkane and an Alcohol F. Cichos, R. Brown, U. Rempel, and C. von Borczyskowski pp 2506–2512 DOI: 10.1021/jp984080t

Fluorescence Quenching Kinetics of Anthracene Covalently Bound to Poly(Methacrylic Acid):  Midchain Labeling John H. Clements and S. E. Webber pp 2513–2523 DOI: 10.1021/jp984343j

Control of the Photophysical Properties of Polyatomic Molecules by Substitution and Solvation:  The Second Excited Singlet State of Azulene Nicolas Tétreault, Rajeev S. Muthyala, Robert S. H. Liu, and Ronald P. Steer pp 2524–2531 DOI: 10.1021/jp984407q

Multinuclear NMR Investigation of Al(N03)3 and Morpholine Dissolved in Water, in the Presence and Absence of HF E. W. Hansen, Ø. B. Vistad, D. E. Akporiaye, K. P. Lillerud, and R. Wendelbo pp 2532–2539 DOI: 10.1021/jp983023x

Multinuclear NMR Analysis of SAPO-34 Gels in the Presence and Absence of HF:  The Initial Gel Ø. B. Vistad, E. W. Hansen, D. E. Akporiaye, and K. P. Lillerud pp 2540–2552 DOI: 10.1021/jp983024p

Infrared Spectrum of an Acidic Zeolite OH with Adsorbed Acetonitrile E. L. Meijer, R. A. van Santen, and A. P. J. Jansen pp 2553–2560 DOI: 10.1021/jp983263c

Cluster Ion Thermodynamic Properties:  The Liquid Drop Model Revisited Gilles H. Peslherbe, Branka M. Ladanyi, and James T. Hynes pp 2561–2571 DOI: 10.1021/jp983550g

Multiphoton Ionization and ab Initio Calculation Studies of the Hydrogen-Bonded Clusters C4H5N−(H2O)n Yue Li, Xiang-Hong Liu, Xiu-Yan Wang, and Nan-Quan Lou pp 2572–2579 DOI: 10.1021/jp983789x

Ultrafast Dynamics of Transition Metal Carbonyls. 3. Intracluster Chemistry in [Cr(CO)6]n Michael Gutmann, Markus S. Dickebohm, and Jörg M. Janello pp 2580–2591 DOI: 10.1021/jp984206m

Vibrational Spectra and Structures of Nickel Mononitrosyl Complexes. An IR Matrix Isolation and DFT Study Lahouari Krim, Laurent Manceron, and M. Esmaïl Alikhani pp 2592–2598 DOI: 10.1021/jp984352s

The Mechanism of the Solvent Perturbation of the a1Δg → X3Σg- Radiative Transition of O2 Reinhard Schmidt, Farokh Shafii, and Markus Hild pp 2599–2605 DOI: 10.1021/jp984458n

Vibronic Behavior and Single-Crystal EPR Spectra of Cu(II) in Copper-Doped Diaqua(l-aspartato)zinc(II) Hydrate Marta B. Massa, Sergio D. Dalosto, M. Graciela Ferreyra, Guillermo Labadie, and Rafael Calvo pp 2606–2617 DOI: 10.1021/jp984432w

Photoinduced Rydberg Ionization (PIRI) Spectroscopy of the State of the Fluorobenzene Cation Richa Anand, Jeffrey E. LeClaire, and Philip M. Johnson pp 2618–2623 DOI: 10.1021/jp984697a

Infrared Spectra of Matrix-Isolated [OC···X2] and [CO···X2] Complexes (X = Cl, Br) and ab Initio Calculations A. Schriver, L. Schriver-Mazzuoli, P. Chaquin, and M. Bahou pp 2624–2631 DOI: 10.1021/jp984719t

Atmospheric Chemistry of Trimethoxymethane, (CH3O)3CH; Laboratory Studies J. Platz, J. Sehested, and O. J. NielsenT. J. Wallington pp 2632–2640 DOI: 10.1021/jp9827476

Genuine Pyrimidine Radical Cations Generated by Radiation-Induced Electron Transfer to Butyl Chloride or Acetone Parent Ions R. Lomoth, S. Naumov, and O. Brede pp 2641–2648 DOI: 10.1021/jp9829804

Rate Constants for the Reactions of Hydroxyl Radical with Several Alkanes, Cycloalkanes, and Dimethyl Ether W. B. DeMore and K. D. Bayes pp 2649–2654 DOI: 10.1021/jp983273d

Consideration of the Bimolecular Reaction Rates of D+(D2O)n with HCl R. S. MacTaylor, J. J. Gilligan, D. J. Moody, and A. W. Castleman, Jr. pp 2655–2658 DOI: 10.1021/jp983611a

Association Reactions of Manganese, Iron, and Ruthenium with Nitric Oxide Roy E. McClean, Mark L. Campbell, and Michelle D. VorceLaura J. Medhurst pp 2659–2663 DOI: 10.1021/jp9838689

Measurement of the OH Reaction Rate Constants for CF3CH2OH, CF3CF2CH2OH, and CF3CH(OH)CF3 Kazuaki Tokuhashi, Hidekazu Nagai, Akifumi Takahashi, Masahiro Kaise, Shigeo Kondo, Akira Sekiya, Mitsuru Takahashi, Yoshihiko Gotoh, and Atsuo Suga pp 2664–2672 DOI: 10.1021/jp983961x

Phase Transitions in Emulsified HNO3/H2O and HNO3/H2SO4/H2O Solutions Hung-Yau A. Chang, Thomas Koop, Luisa T. Molina, and Mario J. Molina pp 2673–2679 DOI: 10.1021/jp9841034

A Kinetic and Spectroscopic Study of the in Situ Electrochemical Promotion by Sodium of the Platinum-Catalyzed Combustion of Propene Neil C. Filkin, Mintcho S. Tikhov, Alejandra Palermo, and Richard M. Lambert pp 2680–2687 DOI: 10.1021/jp984186o

Atmospheric Chemistry of Cyclohexane:  UV Spectra of c-C6H11• and (c-C6H11)O2• Radicals, Kinetics of the Reactions of (c-C6H11)O2• Radicals with NO and NO2, and the Fate of the Alkoxy Radical (c-C6H11)O• J. Platz, J. Sehested, and O. J. NielsenT. J. Wallington pp 2688–2695 DOI: 10.1021/jp984195x

Sonochemical Degradation Rates of Volatile Solutes A. J. Colussi, Hui-Ming Hung, and Michael R. Hoffmann pp 2696–2699 DOI: 10.1021/jp984272o

Kinetics of the Reaction of OH Radicals with CH2ClCF2Cl and CH2ClCF3 over an Extended Temperature Range Tunchen D. Fang, Philip H. Taylor, and Rajiv J. Berry pp 2700–2704 DOI: 10.1021/jp984273g

Charge Transfer Interactions in the Generation of Singlet Oxygen O2(1Δg) by Strong Electron Donors Alexander P. Darmanyan, Woojae Lee, and William S. Jenks pp 2705–2711 DOI: 10.1021/jp984292q

Kinetics of the Reaction of OH with HI between 246 and 353 K P. Campuzano-Jost and J. N. Crowley pp 2712–2719 DOI: 10.1021/jp984321x

Kinetics for the Reactions of H3O+(H2O)n with CH3SOCH3 Joseph M. Thomas and A. A. Viggiano pp 2720–2722 DOI: 10.1021/jp9844011

Thermal Decomposition and Isomerization Processes of Alkyl Radicals Noboru Yamauchi, Akira Miyoshi, Keishi Kosaka, Mitsuo Koshi, and Hiroyuki Matsui pp 2723–2733 DOI: 10.1021/jp9844563

Kinetics and Mechanism of the Sonolytic Degradation of Chlorinated Hydrocarbons:  Frequency Effects Hui-Ming Hung and Michael R. Hoffmann pp 2734–2739 DOI: 10.1021/jp9845930

Experimental Verification of the Through-Bond Mechanisms of Electron Transfer in Bridged Donor−Acceptor Complexes Stuart H. Pullen, Maurice D. Edington, Shannon L. Studer-Martinez, and John D. SimonHeinz A. Staab pp 2740–2743 DOI: 10.1021/jp984761o

A DFT Study of the Water-Assisted Intramolecular Proton Transfer in the Tautomers of Adenine Jiande Gu and Jerzy Leszczynski pp 2744–2750 DOI: 10.1021/jp982713y

Cation Affinities of Cyclohexadepsipeptide:  Ab Initio Study Chunzhi Cui and Kwang S. Kim pp 2751–2755 DOI: 10.1021/jp982919z

A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by Palladium Acetate David D. Kragten and Rutger A. van SantenMatthew NeurockJan J. Lerou pp 2756–2765 DOI: 10.1021/jp982956q

Ab Initio Calculations of Carbonyl Adsorption Complexes at Zeolitic Brönsted Sites Simulated by Model Clusters:  Role of Modeling E. Kassab, H. Jessri, M. Allavena, and D. White pp 2766–2774 DOI: 10.1021/jp983048w

Contribution of Hydrogen Bonds to Equilibrium αβ Transition of Resorcinol Masaki Yoshino, Kazuhiro Takahashi, Youhei Okuda, Takashi Yoshizawa, Nobuaki Fukushima, and Motosuke Naoki pp 2775–2783 DOI: 10.1021/jp983129s Supporting Info

Combined ab Initio Computational and Statistical Investigation of a Model C−H···O Hydrogen Bonded Dimer as Occurring in 1,4-Benzoquinone J. van de Bovenkamp, J. M. Matxain, and F. B. van DuijneveldtT. Steiner pp 2784–2792 DOI: 10.1021/jp983607z

Ab Initio Molecular Orbital Study of XO2+ (X = F, Cl, Br, I) Systems M. Alcamí, O. Mó, and M. YáñezI. L. Cooper pp 2793–2800 DOI: 10.1021/jp983856n

A Density Functional Theory Study of the Hydrates of NH3·H2SO4 and Its Implications for the Formation of New Atmospheric Particles James C. Ianni and Alan R. Bandy pp 2801–2811 DOI: 10.1021/jp983608r

A Theoretical Study of the Pressure-Induced Dimerization of C60 Fullerene Alexander V. DzyabchenkoViatcheslav AgafonovValery A. Davydov pp 2812–2820 DOI: 10.1021/jp983951w

Torsional Potentials of Perfluoro-1,3-butadiene and Perfluoro-1,3,5-hexatriene:  A Comparison of ab Initio and Density Functional Results Alfred Karpfen pp 2821–2827 DOI: 10.1021/jp984100r

Determination of the Electronic Structure of Oligo(2-thienyl ketones) and Extrapolation to Poly(thienylene ketone) Maurizio Dal Colle, Cristina Cova, and Giuseppe DistefanoDerek JonesAlberto ModelliNicola Comisso pp 2828–2835 DOI: 10.1021/jp9841485

Dihydrogen Bonding in Main Group Elements:  A Case Study of Complexes of LiH, BH3, and AlH3 with Third-Row Hydrides Sudhir A. Kulkarni and Alok Kumar Srivastava pp 2836–2842 DOI: 10.1021/jp984135r

Liquid Structures and the Infrared and Isotropic/Anisotropic Raman Noncoincidence in Liquid Methanol, a Methanol−LiCl Solution, and a Solvated Electron in Methanol:  Molecular Dynamics and ab Initio Molecular Orbital Studies Hajime Torii pp 2843–2850 DOI: 10.1021/jp9842650

Comparison of the Structures and Vibrational Modes of Carboxybiotin and N-Carboxy-2-imidazolidone John Clarkson and Paul R. Carey pp 2851–2856 DOI: 10.1021/jp984258b

Quantum Chemical Calculations of the Electronic States and Fluorescence Properties of Carbazolyl- and Carbazolylmethylene-Substituted Diacetylenes G. F. Musso, M. Ottonelli, M. Alloisio, I. Moggio, D. Comoretto, C. Cuniberti, and G. Dellepiane pp 2857–2860 DOI: 10.1021/jp984307k

On the Magnetic Susceptibility of Fluorine H. Cheng, D. E. Fowler, P. B. Henderson, J. P. Hobbs, and M. R. Pascolini pp 2861–2866 DOI: 10.1021/jp9844720

Electronic Structure and Low-Lying Electronic States of Al3O and Al3O-:  Photoelectron Spectrum of Al3O- Tapan K. Ghanty and Ernest R. Davidson pp 2867–2872 DOI: 10.1021/jp984555g

Triplet Ground State of 2,5-Dimethylene Five-Member Heterocycles Slawomir Z. Janicki and Peter A. Petillo pp 2873–2877 DOI: 10.1021/jp9845975 Supporting Info

Theoretical Studies of the Electrocyclic Reaction Mechanisms of Hexatriene to Cyclohexadiene Shogo Sakai and Shin-ya Takane pp 2878–2882 DOI: 10.1021/jp984710r

Quantum Molecular Similarity. 1. BCP Space P. L. A. Popelier pp 2883–2890 DOI: 10.1021/jp984735q

Solvation and Hydrogen-Bonding Effects on Proton Wires Hélène Decornez, Karen Drukker, and Sharon Hammes-Schiffer pp 2891–2898 DOI: 10.1021/jp984775u

Thermal Stability of O−H and O−Alkyl Bonds in N-Alkoxyamines. A Density Functional Theory Approach P. Marsal, M. Roche, P. Tordo, and P. de Sainte Claire pp 2899–2905 DOI: 10.1021/jp990202l

Real-Time Kinetic Measurements of the Condensation and Evaporation of D2O Molecules on Ice at 140K < T < 220 K L. Chaix, H. van den Bergh, and M. J. Rossi p 2906 DOI: 10.1021/jp990433s

Issue 16

Interference of Optical Coherent Transients in Pentacene/p-Terphenyl:  Femtosecond Beats Probed by Correlated Fluorescence Fluctuations A. Tortschanoff, K. Brunner, Ch. Warmuth, and H. F. Kauffmann pp 2907–2911 DOI: 10.1021/jp984505b

Ultrafast Rotational Anisotropy Measurements:  Unidirectional Detection Emily J. Brown, Igor Pastirk, and Marcos Dantus pp 2912–2916 DOI: 10.1021/jp9845064

Chemical and Transport Processes of Photoelectrons Generated in Rubidium−Tetrahydrofuran Solutions Yehuda Heimlich, Vladimir Rozenshtein, and Haim LevanonLeonid Lukin pp 2917–2924 DOI: 10.1021/jp983094w Supporting Info

Molecular Dynamics Study of Vibrational Excitation Dynamics and Desorption in Solid O2 Łukasz Dutkiewicz, Robert E. Johnson, Akos Vertes, and Roman Pdrys pp 2925–2933 DOI: 10.1021/jp983634p

Propagating Fronts and Chaotic Dynamics in Co(OH)2 Liesegang Systems V. Nasreddine and R. Sultan pp 2934–2940 DOI: 10.1021/jp984392w

Isomeric Transitions between Linear and Cyclic H+(CH3OH)4,5:  Implications for Proton Migration in Liquid Methanol Hai-Chou Chang, Jyh-Chiang Jiang, Sheng H. Lin, Yuan T. Lee, and Huan-Cheng Chang pp 2941–2944 DOI: 10.1021/jp983871s

Matrix Isolation and ab Initio Studies of 1:1 Hydrogen-Bonded Complexes HCN−H2O and HNC−H2O Produced by Photolysis of Formaldoxime Antti Heikkilä, Mika Pettersson, Jan Lundell, Leonid Khriachtchev, and Markku Räsänen pp 2945–2951 DOI: 10.1021/jp984209z

Multiply Charged Ions from Aromatic Molecules Following Irradiation in Intense Laser Fields K. W. D. Ledingham, D. J. Smith, R. P. Singhal, T. McCanny, P. Graham, H. S. Kilic, W. X. Peng, A. J. Langley, P. F. Taday, and C. Kosmidis pp 2952–2963 DOI: 10.1021/jp984359+

Matrix Infrared Spectra and Density Functional Calculations of ScCO, ScCO-, and ScCO+ Mingfei Zhou and Lester Andrews pp 2964–2971 DOI: 10.1021/jp984595k

Infrared Cavity Ringdown Spectroscopy of the Water Cluster Bending Vibrations J. B. Paul, R. A. Provencal, C. Chapo, K. Roth, R. Casaes, and R. J. Saykally pp 2972–2974 DOI: 10.1021/jp984618v

Infrared Absorption Spectroscopy of Small Carbon−Sulfur Clusters Isolated in Solid Ar Jan Szczepanski, Robert Hodyss, Jason Fuller, and Martin Vala pp 2975–2981 DOI: 10.1021/jp984700q

Microsolvation of HN2+ in Argon:  Infrared Spectra and ab Initio Calculations of Arn−HN2+ (n = 1−13) Otto Dopfer, Rouslan V. Olkhov, and John P. Maier pp 2982–2991 DOI: 10.1021/jp9847585

Gas-Phase Chemistry of Vanadium Oxide Cluster Cations. 2. Reactions with CH2F2 R. C. Bell, K. A. Zemski, and A. W. Castleman, Jr. pp 2992–2998 DOI: 10.1021/jp983610i

Reappraisal of the Contribution from [O2·(H2O)n]+ Cluster Ions to the Chemistry of the Ionosphere Laurence Angel and Anthony J. Stace pp 2999–3005 DOI: 10.1021/jp9841945

Spectroscopy of Hydrothermal Reactions. 12. Acid-Assisted Hydrothermolysis of Aliphatic Nitriles at 150−260 °C and 275 bar A. J. Belsky and T. B. Brill pp 3006–3012 DOI: 10.1021/jp984364d

Nonexponentialities in the Ultrafast Electron-Transfer Dynamics in the System Oxazine 1 in N,N-Dimethylaniline S. Engleitner, M. Seel, and W. Zinth pp 3013–3019 DOI: 10.1021/jp9843712

RRKM Theory beyond the Separable Harmonic Approximation:  The HCO2 → H + CO2 Unimolecular Decomposition Kurt M. Christoffel and Joel M. Bowman pp 3020–3030 DOI: 10.1021/jp9843961

Reconsideration of the Rate Constant for the Reaction of Hydroxyl Radicals with Nitric Acid Steven S. Brown, Ranajit K. Talukdar, and A. R. Ravishankara pp 3031–3037 DOI: 10.1021/jp984721k

Temperature Dependence of the Rate Constant for the Reaction HCO + O2 → HO2 + CO at T = 200−398 K Fred L. NesbittJames F. Gleason and Louis J. Stief pp 3038–3043 DOI: 10.1021/jp984781q

Spectroscopic Properties and Potential Energy Surfaces of Electronic States of SbCl2, SbBr2, SbCl2+ and SbBr2+ K. Balasubramanian and Lida Latifzadeh-Masoudipour pp 3044–3053 DOI: 10.1021/jp982921q

Gas-Phase Molecular Structure of MBBA (4-Methoxybenzylidene-4‘-n-butylaniline), a Mesogen, by Electron Diffraction Combined with ab Initio Calculations Nobuhiko Kuze, Hideo Fujiwara, Hiroshi Takeuchi, Toru Egawa, and Shigehiro KonakaGeza Fogarasi pp 3054–3061 DOI: 10.1021/jp9841384 Supporting Info

15N Shielding of the Nitrosyl Ligand in Co(NO)(TPP) Angel C. de Dios and Jennifer L. Roach pp 3062–3065 DOI: 10.1021/jp9834356

Electron and Energy Transfer through Bridged Systems. 9. Toward a Priori Evaluation of the Intermetallic Coupling in Bis-metal Complexes Jeffrey R. Reimers and Noel S. Hush pp 3066–3072 DOI: 10.1021/jp984598x

SiC2 Revisited in a DFT Light Sundaram Arulmozhiraja, Ponmalai Kolandaivel, and Osamu Ohashi pp 3073–3077 DOI: 10.1021/jp984603x

Structure and Bonding of Chlorine Oxides and Peroxides:  ClOx, ClOx- (x = 1−4), and Cl2Ox (x = 1−8) Armando Beltrán and Juan AndrésStéphane Noury and Bernard Silvi pp 3078–3088 DOI: 10.1021/jp983999+ Supporting Info

Nature of Nonbonding Molecular Orbitals:  Application to Two Symmetric Tetraazanaphthalenes Jeanette K. Hurst, Paul Wormell, Jeffrey R. Reimers, and Anthony R. Lacey pp 3089–3096 DOI: 10.1021/jp984565h

A Density Functional Study of a New Family of Anticancer Drugs:  Paclitaxel, Taxotere, Epothilone, and Discodermolide P. BalloneM. Marchi pp 3097–3102 DOI: 10.1021/jp983679q Supporting Info

Analysis of Spatial Contribution to the Second Hyperpolarizabilities of π-Conjugated Systems Involving Sulfur Atoms Masayoshi Nakano, Satoru Yamada, and Kizashi Yamaguchi pp 3103–3109 DOI: 10.1021/jp984665n

Intramolecular Hydrogen Bonding in Fluorophenol Derivatives:  2-Fluorophenol, 2,6-Difluorophenol, and 2,3,5,6-Tetrafluorohydroquinone Attila Kovács and István MacsáriIstván Hargittai pp 3110–3114 DOI: 10.1021/jp984493u

Conformational Analysis of the Molecular Complexes of Sodium with Methanol and 1,2-Ethanediol:  Photoionization and ab Initio Molecular Orbital Studies T.-S. Yeh and T.-M. Su pp 3115–3122 DOI: 10.1021/jp9838137 Supporting Info

Ab initio Studies of NH4+(H2O)1-5 and the Influence of Hydrogen-Bonding Nonadditivity on Geometries and Vibrations J. C. Jiang, H.-C. Chang, Y. T. Lee, and S. H. Lin pp 3123–3135 DOI: 10.1021/jp9838543

Comment on “Spontaneous Reactions and Reduction by Iodide of Peroxynitrite and Peroxynitrate:  Mechanistic Insight from Activation Parameters” Sara Goldstein and Gidon CzapskiJohan Lind and Gábor Merényi pp 3136–3137 DOI: 10.1021/jp984563x

First Observation of the Excited Doublet State of a Radical−Triplet Pair in Solution:  W-Band High-Field Time-Resolved Electron Paramagnetic Resonance Spectroscopy Jun-ichi Fujisawa, Kazuyuki Ishii, Yasunori Ohba, Seigo Yamauchi, Michael Fuhs, and Klaus Möbius p 3138 DOI: 10.1021/jp9907387

Issue 17

Optimized Parameters for Scaling Correlation Energy Patton L. Fast, Jose Corchado, Maria Luz Sanchez, and Donald G. Truhlar pp 3139–3143 DOI: 10.1021/jp9900382

Experimental and Theoretical Studies on the Intramolecular Charge-Transfer Emission of Phenyldisilanes Masataka Yamamoto, Takako Kudo, Mitsuo Ishikawa, Seiji Tobita, and Haruo Shizuka pp 3144–3154 DOI: 10.1021/jp983731i

Zero-Field Splitting of the Electronic Ground and Lowest Excited Triplet States of 2,2-Dinaphthylcarbene in n-Hexane at 1.7 K B. Kozankiewicz and M. AloshynaA. D. Gudmundsdottir and M. S. PlatzM. Orrit and Ph. Tamarat pp 3155–3162 DOI: 10.1021/jp984581e

Spectroscopic Study of a Symmetrical Bis-crown Fluoroionophore of the Diphenylpentadienone Series Nathalie Marcotte, Suzanne Fery-Forgues, and Dominique LavabreSylvie MarguetVasyl G. Pivovarenko pp 3163–3170 DOI: 10.1021/jp9846328 Supporting Info

Characterization of the Reaction Products of Laser-Ablated Early Lanthanide Metal Atoms with Molecular Oxygen. Infrared Spectra of LnO, LnO+, LnO-, LnO2, LnO2+, LnO2-, LnO3-, and (LnO)2 in Solid Argon Stephen P. Willson and Lester Andrews pp 3171–3183 DOI: 10.1021/jp990005m

Structure and Picosecond Excited-States Dynamics in Isolated, Supercooled 4-(N,N-Dimethylamino)benzonitrile F. Pérez Salgado, J. Herbich, A. G. M. Kunst, and R. P. H. Rettschnick pp 3184–3192 DOI: 10.1021/jp990136n

Observation of the A2Σ+ ← X2Π Electronic Transition of NaO S. Joo, D. R. Worsnop, C. E. Kolb, S. K. Kim, and D. R. Herschbach pp 3193–3199 DOI: 10.1021/jp990741q

Master Equation and Molecular Dynamics Simulations of Spatiotemporal Effects in a Bistable Chemical System J. Gorecki, A. L. Kawczyński, and B. Nowakowski pp 3200–3209 DOI: 10.1021/jp9813746

Absolute Reaction Rate of Chlorine Atoms with Chloroiodomethane Kyriakos G. Kambanis, Dimitris Y. Argyris, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 3210–3215 DOI: 10.1021/jp984193c

Kinetics of the CH2CH2Cl C2H4 + Cl Reaction Vadim D. Knyazev, Ilia J. Kalinovski, and Irene R. Slagle pp 3216–3221 DOI: 10.1021/jp984207e Supporting Info

Effect of Pressure on Local Order in Liquid Dimethyl Sulfoxide Claus Czeslik and Jiri Jonas pp 3222–3227 DOI: 10.1021/jp984660q

Laser Flash Photolysis Studies of Radical−Radical Reaction Kinetics:  The HO2 + IO Reaction J. M. Cronkhite, R. E. Stickel, J. M. Nicovich, and P. H. Wine pp 3228–3236 DOI: 10.1021/jp990135v

Rate Coefficients for the Reactions of OH and OD with HCl and DCl between 200 and 400 K Frédérique Battin-Leclerc, In Koo Kim, Ranajit K. Talukdar, Robert W. Portmann, and A. R. RavishankaraRozeanne Steckler and Danielle Brown pp 3237–3244 DOI: 10.1021/jp990177j

SIMOMM:  An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces James R. Shoemaker and Larry W. BurggrafMark S. Gordon pp 3245–3251 DOI: 10.1021/jp982600e

Ab Initio Studies of Silica-Based Clusters. Part I. Energies and Conformations of Simple Clusters J. C. G. Pereira, C. R. A. Catlow, and G. D. Price pp 3252–3267 DOI: 10.1021/jp982866l

Ab Initio Studies of Silica-Based Clusters. Part II. Structures and Energies of Complex Clusters J. C. G. Pereira, C. R. A. Catlow, and G. D. Price pp 3268–3284 DOI: 10.1021/jp982867d

Small Charged Water Clusters:  Cations Yulia V. Novakovskaya and Nikolai F. Stepanov pp 3285–3288 DOI: 10.1021/jp982982o

Ab Initio Study on the Keto−Enol Tautomerism of the α-Substituted Acetaldehydes XH2CCH=O (X = H, BH2, CH3, NH2, OH, F, CN, NC, and Cl):  Comparison with the Tautomerism in α-Substituted Acetaldimines and Acetyl Derivatives Chien-Chih Su, Chao-Kuo Lin, Chen-Chang Wu, and Min-Hsiung Lien pp 3289–3293 DOI: 10.1021/jp9839910 Supporting Info

Electron-Spin Magnetic Moments (g Factors) of the Oxides LiO, NaO, and the Superoxides LiO2, NaO2. An ab Initio Study Pablo J. Bruna and Friedrich Grein pp 3294–3301 DOI: 10.1021/jp984079u

Geometry and Tautomerism of 26,28-Dioxasapphyrin and 26,28-Dithiasapphyrin:  DFT Studies Ludmiła Szterenberg and Lechosław Latos-Grażyński pp 3302–3309 DOI: 10.1021/jp9842190

Theoretical Study of the Reaction of Si+ with C3H2 Pilar Redondo, Ana Sagüillo, Carmen Barrientos, and Antonio Largo pp 3310–3320 DOI: 10.1021/jp984353k Supporting Info

Divide and Conquer Interaction Energy Decomposition Arjan van der Vaart and Kenneth M. Merz, Jr. pp 3321–3329 DOI: 10.1021/jp9844967 Supporting Info

A Gaussian-2 Study of Isomeric C2H2N and C2H2N+ Kai-Chung Lau and Wai-Kee LiC. Y. NgS.-W. Chiu pp 3330–3335 DOI: 10.1021/jp984540i

Ground and Low-Lying States of the Vanadium Boride Cation, VB+:  An ab Initio Investigation Apostolos Kalemos and Aristides Mavridis pp 3336–3345 DOI: 10.1021/jp984614q

Nature of the “Extreme Conditions” in Single Sonoluminescing Bubbles Françoise Lepoint-Mullie, Damien De Pauw, Thierry Lepoint, Philippe Supiot, and Rudi Avni p 3346 DOI: 10.1021/jp9908395

Issue 18

Large Predicted Changes in Geometry Accompanying Charge Separation in Various “Rigid” Multichromophoric Systems in the Gas Phase:  An ab Initio MO Study Michael J. Shephard and Michael N. Paddon-Row pp 3347–3350 DOI: 10.1021/jp9847538 Supporting Info

Probing Temperature Effects on the Hydrogen Bonding Network of the Cl-(H2O)2 Cluster Helen E. Dorsett and Robert O. WattsSotiris S. Xantheas pp 3351–3355 DOI: 10.1021/jp984248a

Phenyl Ring Dynamics of Enkephalin Molecules and Behavior of Bound Solvents in the Crystalline States by 2H NMR Spectroscopy Miya Kamihira, Akira Naito, Satoru Tuzi, and Hazime Saitô pp 3356–3363 DOI: 10.1021/jp983222g Supporting Info

Simulations of Condensed Phase Photochemistry:  Cage Effect and Internal Conversion in Azoalkanes and Nitrosamines Paola Cattaneo, Giovanni Granucci, and Maurizio Persico pp 3364–3371 DOI: 10.1021/jp9838238

Excited State Dynamics of a Julolidino Analogue of Crystal Violet:  A Relaxation Path through a Conical Intersection? Martin Jurczok, Pascal Plaza, Monique M. Martin, and Wolfgang Rettig pp 3372–3377 DOI: 10.1021/jp984124y

Excited-State Photophysics and Dynamics of a Hemicyanine Dye in AOT Reverse Micelles Jiho Kim and Minyung Lee pp 3378–3382 DOI: 10.1021/jp984167e

Dynamic NMR Study of Ligand Exchange Reactions in U(VI)−Phosphonic Acid Systems J. V. Muntean, K. L. Nash, P. G. Rickert, and J. C. Sullivan pp 3383–3387 DOI: 10.1021/jp9848041

Photoinduced Intramolecular Charge Transfer in a Series of Differently Twisted Donor−Acceptor Biphenyls As Revealed by Fluorescence Michael Maus and Wolfgang RettigDominique Bonafoux and René Lapouyade pp 3388–3401 DOI: 10.1021/jp9905023

Energy Migration and Excimer Formation in Quasi-Two-Dimensional Polymer Films As Revealed by the Time-Resolved Fluorescence Depolarization Measurement Nobuhiro Sato, Shinzaburo Ito, Kazutoshi Sugiura, and Masahide Yamamoto pp 3402–3409 DOI: 10.1021/jp9840735

Reactions of Laser Ablated Rhodium Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations on Rhodium Nitrides and Dinitrogen Complexes Angelo Citra and Lester Andrews pp 3410–3417 DOI: 10.1021/jp9846274

The a1Δg → X3Σg- Transition in Molecular Oxygen:  Interpretation of Solvent Effects on Spectral Shifts Tina D. Poulsen and Peter R. OgilbyKurt V. Mikkelsen pp 3418–3422 DOI: 10.1021/jp984782i

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs:  M+(SO42-) and [M+(SO42-)]2 (M = Na, K) Xue-Bin Wang, Chuan-Fan Ding, John B. Nicholas, David A. Dixon, and Lai-Sheng Wang pp 3423–3429 DOI: 10.1021/jp990071o

Low Magnetic Field Dependence of the 31P Chemically Induced Dynamic Nuclear Polarization in the Photolysis of a Benzoyl Phosphonate. Role of S−T- Mechanism Gennady S. Ananchenko, Peter A. Purtov, Elena G. Bagryanskaya, and Renad Z. Sagdeev pp 3430–3437 DOI: 10.1021/jp9839955

Temperature Effects on the Kinetics of Carbonate Radical Reactions in Near-Critical and Supercritical Water John L. Ferry and Marye Anne Fox pp 3438–3441 DOI: 10.1021/jp984485d

Complex Pattern Formation in the Polyacrylamide−Methylene Blue−Oxygen Reaction Oliver Steinbock, Eric Kasper, and Stefan C. Müller pp 3442–3446 DOI: 10.1021/jp990657a

Acidity of the Carbonate Radical Gidon CzapskiSergei V. Lymar and Harold A. Schwarz pp 3447–3450 DOI: 10.1021/jp984769y

Stochastic Resonance under Two-Parameter Modulation in a Chemical Model System Takashi Amemiya, Takao Ohmori, Tetsuya Yamamoto, and Tomohiko Yamaguchi pp 3451–3454 DOI: 10.1021/jp984786n

New Types of Mixed-Mode Periodic Oscillations in the Belousov−Zhabotinsky Reaction in Continuously Stirred Tank Reactors Małgorzata RachwalskaAndrzej L. Kawczyński pp 3455–3457 DOI: 10.1021/jp9901343

Laser Flash Photolysis Study of Methyl Derivatives of Phenyl Azide Nina P. Gritsan, Anna Dóra Gudmundsdóttir, Dean Tigelaar, and Matthew S. Platz pp 3458–3461 DOI: 10.1021/jp984624r

A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region Paul D. Lyne, Milan Hodoscek, and Martin Karplus pp 3462–3471 DOI: 10.1021/jp982115j

Ab Initio Study of the Reaction Mechanism of CH3+ and CH3- with CH2=CNa(OH) Yi-gui Wang, Michael Dolg, Wen-sheng Bian, and Cong-hao Deng pp 3472–3480 DOI: 10.1021/jp983782f

Tuning of Structural and Magnetic Properties of Nitronyl Nitroxides by the Environment. A Combined Experimental and Computational Study Carlo Adamo, Andrea di Matteo, Paul Rey, and Vincenzo Barone pp 3481–3488 DOI: 10.1021/jp983825s

Py*Pu·Py Type Triplexes with Modified Bases:  Ab Initio SCF-MO Studies toward Improved DNA Recognition Divi VenkateswarluJerzy Leszczynski pp 3489–3494 DOI: 10.1021/jp9843508

Potential Energy Surfaces for Tc + CO, Re + CO, and Ta + CO and Periodic Trends of the Second- and Third-Row Transition Metals Interaction with CO Hang Tan and Muzhen LiaoDingguo Dai and K. Balasubramanian pp 3495–3504 DOI: 10.1021/jp984449e

Assessment of Density Functional Methods for the Calculation of Ionization Potentials of Unsaturated Molecules S. Joantéguy, G. Pfister-Guillouzo, and H. Chermette pp 3505–3511 DOI: 10.1021/jp984494m

Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride Shridhar R. Gadre and Pravin K. Bhadane pp 3512–3517 DOI: 10.1021/jp984541a

Theoretical Study of CnP, CnP+, CnP- (n = 1−7) Clusters G. Pascoli and H. Lavendy pp 3518–3524 DOI: 10.1021/jp984615i

Fourier Transform Infrared Study on Hydrogen Bonding Species of Carboxylic Acids in Supercritical Carbon Dioxide with Ethanol Morio Yamamoto, Yoshio Iwai, Taro Nakajima, and Yasuhiko Arai pp 3525–3529 DOI: 10.1021/jp984604p

On the Nature of the Water−Hexafluorobenzene Interaction Y. Danten, T. Tassaing, and M. Besnard pp 3530–3534 DOI: 10.1021/jp984726h

Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric Acid H2SO4(H2O)n (n = 1−5) - A Molecular Orbital Study Suyong Re, Yoshihiro Osamura, and Keiji Morokuma pp 3535–3547 DOI: 10.1021/jp984759x

Hydrogen Abstraction from Methane and Hydrofluoromethanes by •OH Radical:  Modified GAUSSIAN-2 Study Jacek Korchowiec, Shun-ichi Kawahara, Kazunari Matsumura, Tadafumi Uchimaru, and Masaaki Sugie pp 3548–3553 DOI: 10.1021/jp984810x Supporting Info

Conformational Analysis of Malonamide, N,N‘-Dimethylmalonamide, and N,N,N‘,N‘-Tetramethylmalonamide Giovanni Sandrone, David A. Dixon, and Benjamin P. Hay pp 3554–3561 DOI: 10.1021/jp990029t Supporting Info

Gas Phase Free Energies of Formation and Free Energies of Solution of αC-Centered Free Radicals from Alcohols:  A Quantum Mechanical−Monte Carlo Study D. A. Block, D. A. Armstrong, and A. Rauk pp 3562–3568 DOI: 10.1021/jp990082h

Effect of Proton Transfer on the Anionic and Cationic Pathways of Pyrimidine Photodimer Cleavage. A Computational Study Janusz Rak, Alexander A. Voityuk, Maria-Elisabeth Michel-Beyerle, and Notker Rösch pp 3569–3574 DOI: 10.1021/jp9901545

On the Possibility of Mixed Rydberg-Valence Bonds Alexander I. Boldyrev and Jack Simons pp 3575–3580 DOI: 10.1021/jp990293m

Reduction Potentials of SO3•-, SO5•-, and S4O6•3- Radicals in Aqueous Solution Tomi Nath Das, Robert E. Huie, and P. Neta pp 3581–3588 DOI: 10.1021/jp9900234

Issue 19

Excited-State Kinetics of the Hydrophobic Probe Nile Red in Membranes and Micelles M. M. G. Krishna pp 3589–3595 DOI: 10.1021/jp984620m

The GROMOS Biomolecular Simulation Program Package Walter R. P. Scott, Philippe H. Hünenberger, Ilario G. Tironi, Alan E. Mark, Salomon R. Billeter, Jens Fennen, Andrew E. Torda, Thomas Huber, Peter Krüger, and Wilfred F. van Gunsteren pp 3596–3607 DOI: 10.1021/jp984217f

Ion−Solvent Interactions in Acetonitrile Solutions of Lithium, Sodium, and Tetraethylammonium Perchlorate Using Attenuated Total Reflectance FTIR Spectroscopy John S. Loring and W. Ronald Fawcett pp 3608–3617 DOI: 10.1021/jp984606+

Hydrated Clusters of 2-Phenylethyl Alcohol and 2-Phenylethylamine:  Structure, Bonding, and Rotation of the S1 ← S0 Electronic Transition Moment Matthew R. Hockridge and Evan G. Robertson pp 3618–3628 DOI: 10.1021/jp9900077

Conformers of β-Vinylethanol:  Internal Hydrogen Bonding to π-Bonded System Jonathan G. Crofts, Ronald D. Brown, and Peter D. Godfrey pp 3629–3635 DOI: 10.1021/jp990106k Supporting Info

Experimental and Theoretical Studies of the Reaction of the Phenyl Radical with Methane I. V. Tokmakov, J. Park, S. Gheyas, and M. C. Lin pp 3636–3645 DOI: 10.1021/jp983140s

Light-Induced Electron Transfer in Pyropheophytin−Anthraquinone and Phytochlorin−Anthraquinone Dyads:  Influence of Conformational Exchange N. V. Tkachenko, A. Y. Tauber, D. Grandell, P. H. Hynninen, and H. Lemmetyinen pp 3646–3656 DOI: 10.1021/jp983765q

Light-Induced Electron Transfer in Pyropheophytin−Anthraquinone Dyads:  Vectorial Charge Transfer in Langmuir−Blodgett Films N. V. Tkachenko, A. Y. Tauber, P. H. Hynninen, A. Y. Sharonov, and H. Lemmetyinen pp 3657–3665 DOI: 10.1021/jp983766i

Characterization of New Sulfide Ions (C2S3•+) from Ethenedithione by Ion−Molecule Reactions Pascal Gerbaux and Robert FlammangCarl Th. PedersenMing Wah Wong pp 3666–3671 DOI: 10.1021/jp984121l

Laser Photolysis Studies on Photodissociation of Axial Ligands from Isocyanide Complexes of Cobalt(III) and Rhodium(III) Porphyrins in Toluene Solutions. A Comparison with the Photochemistry of Carbonylrhodium(III) Porphyrin Mikio Hoshino, Takahiro Nagamori, Hiroshi Seki, Takahiro Tase, Teiji Chihara, Jerome P. Lillis, and Yasuhiro Wakatsuki pp 3672–3677 DOI: 10.1021/jp984287m

Equilibrium Water Partial Pressures and Salt Solubilities in Aqueous NH4HSO4 to Low Temperatures Yan Yao, Mario Massucci, Simon L. Clegg, and Peter Brimblecombe pp 3678–3686 DOI: 10.1021/jp984328e

Unimolecular Reactions of Proton-Bound Cluster Ions:  Competition between Dissociation and Isomerization in the Methanol−Acetonitrile Dimer Paul M. Mayer pp 3687–3692 DOI: 10.1021/jp984473s

Reactions of Dimethyl Ether with Atomic Oxygen:  A Matrix Isolation and a Quantum Chemical Study Roman Wrobel, Wolfram Sander, Elfi Kraka, and Dieter Cremer pp 3693–3705 DOI: 10.1021/jp984631f Supporting Info

Reaction Dynamics of Zr and Nb with Ethylene Peter A. Willis, Hans U. Stauffer, Ryan Z. Hinrichs, and H. Floyd Davis pp 3706–3720 DOI: 10.1021/jp9846633

Temperature Dependence of the Product Branching Ratio of the CN + O2 Reaction Kwang Taeg Rim and John F. Hershberger pp 3721–3725 DOI: 10.1021/jp990373q

Vibrational Analysis and Ring-Puckering Inversion Barrier of Perfluorocyclopentene Gad Fischer and Xiaolin Cao pp 3726–3731 DOI: 10.1021/jp983779w

Density Functional Study of Magnetic Coupling Parameters:  F and H Hyperfine Splitting Constants for the Prototype Inorganic (d1) and Organic (p1) Radicals TiF3 and CH3 Paola Belanzoni, Evert Jan Baerends, and Michiel Gribnau pp 3732–3744 DOI: 10.1021/jp983891u

Conformational Analysis of Quinone Anion Radicals in Photosystem II and Photosynthetic Bacteria Fahmi Himo, Gerald T. Babcock, and Leif A. Eriksson pp 3745–3749 DOI: 10.1021/jp984137b

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals Jerzy T. Jodkowski, Marie-Thérèse Rayez, and Jean-Claude RayezTibor Bérces and Sándor Dóbé pp 3750–3765 DOI: 10.1021/jp984367q

Two Valence Bond State Model for Molecular Nonlinear Optical Properties. Comparison with Push−Pull Polyene Solution Measurements Ward H. Thompson, Mireille Blanchard-Desce, Valérie Alain, Jacques Muller, Alain Fort, Marguerite Barzoukas, and James T. Hynes pp 3766–3771 DOI: 10.1021/jp984500e

Bridging Hydroxyl Groups in Faujasite:  Periodic vs Cluster Density Functional Calculations Jörg-Rüdiger Hill, Clive M. Freeman, and Bernard Delley pp 3772–3777 DOI: 10.1021/jp990031k

Computational Studies on the Stability of [Amide]Br- Complexes Michal Čajan, Ivan Stibor, and Jaroslav Koa pp 3778–3782 DOI: 10.1021/jp990083+

13C−1H and 13C−13C Spin Coupling Behavior in Aldofuranosyl Rings from Density Functional Theory Francis Cloran, Ian Carmichael, and Anthony S. Serianni pp 3783–3795 DOI: 10.1021/jp9905676 Supporting Info

A New Five-Site Pair Potential for Formic Acid in Liquid Simulations Pál Jedlovszky and László Turi p 3796 DOI: 10.1021/jp990716k

Issue 20

A Theoretical Study of the Reaction of ClONO2 with HCl on Ice Roberto Bianco and James T. Hynes pp 3797–3801 DOI: 10.1021/jp990471b Supporting Info

Simple Approximation of Core-Correlation Effects on Binding Energies Patton L. Fast and Donald G. Truhlar pp 3802–3803 DOI: 10.1021/jp9901949 Supporting Info

Ultrasonic Relaxation Kinetics on Fast Deuteron Transfer Reaction Hua Huang and Sadakatsu NishikawaShaojun Dong pp 3804–3808 DOI: 10.1021/jp984125q

Rotation of Aromatic Hydrocarbons in Viscous Alkanes. 1. Methylcyclohexane Brian Brocklehurst and Ronald N. Young pp 3809–3817 DOI: 10.1021/jp984308c

Rotation of Aromatic Hydrocarbons in Viscous Alkanes. 2. Hindered Rotation in Squalane Brian Brocklehurst and Ronald N. Young pp 3818–3824 DOI: 10.1021/jp9843095

Mechanisms of Formation and Dissociation of a Cesium−Calix[4]arene Acetamide Complex in Solution:  A Cs-133 Dynamic NMR Study Urs C. Meier and Christian Detellier pp 3825–3829 DOI: 10.1021/jp9843609

Optically Induced Second Harmonic Generation by Six-wave Mixing:  A Novel Probe of Solute Orientational Dynamics Shujie Lin, Ian D. Hands, David L. Andrews, and Stephen R. Meech pp 3830–3836 DOI: 10.1021/jp9845221

Effects of Molecular Structure and Hydrogen Bonding on the Radiationless Deactivation of Singlet Excited Fluorenone Derivatives László Biczók, Tibor Bérces, and Haruo Inoue pp 3837–3842 DOI: 10.1021/jp990208a

New Assignment of the Electronically Excited States of Anthracene-9,10-endoperoxide and Its Derivatives:  A Critical Experimental and Theoretical Study Andreas Klein, Martin Kalb, and Murthy S. Gudipati pp 3843–3853 DOI: 10.1021/jp984792j

Femtosecond Time-Resolved Dynamics of Geminate and Nongeminate Recombination:  Iodine Enclosed in the Nanocavities of a Microporous SiO2 Modification G. Flachenecker, P. Behrens, G. Knopp, M. Schmitt, T. Siebert, A. Vierheilig, G. Wirnsberger, and A. Materny pp 3854–3863 DOI: 10.1021/jp990111o

Intermolecular Interactions in Conjugated Oligothiophenes. 3. Optical and Photophysical Properties of Quaterthiophene and Substituted Quaterthiophenes in Various Environments Nicolas DiCésare, Michel Belletête, Ernesto Rivera Garcia, Mario Leclerc, and Gilles Durocher pp 3864–3875 DOI: 10.1021/jp9901085

Vertical and Relaxed Structures of a Reactive Organosilane Radical Cation from CW and Transient Resonance Raman Spectra Jerry T. Godbout, Matthew D. Pietrzykowski, Ian R. Gould, Joshua L. Goodman, and Anne Myers Kelley pp 3876–3883 DOI: 10.1021/jp990339b

Microwave Spectrum and Structure of the Acetylene−OCS Dimer Sean A. Peebles and Robert L. Kuczkowski pp 3884–3889 DOI: 10.1021/jp990402x Supporting Info

Distance Measurements in Multiply Labeled Crystalline Cytidines by Dipolar Recoupling Solid State NMR S. R. Kiihne, K. B. Geahigan, N. A. Oyler, H. Zebroski, M. A. Mehta, and G. P. Drobny pp 3890–3903 DOI: 10.1021/jp990719x

A New Mechanism for the Reaction of Carbenes with OH Groups Josefredo R. Pliego, Jr. and Wagner B. De Almeida pp 3904–3909 DOI: 10.1021/jp9838644

Multiphoton Reduction of Eu3+ to Eu2+ in Methanol Using Intense, Short Pulses from a Ti:Sapphire Laser Nobuaki NakashimaShin-ichi Nakamura and Shuji SakabeHelmut Schillinger, Yasushi Hamanaka, and Chiyoe YamanakaMitsuhiro KusabaNobuo IshiharaYasukazu Izawa pp 3910–3916 DOI: 10.1021/jp984120t

A Theoretical Study of Pyrolysis Mechanisms of Pyrrole Lei Zhai, Xuefeng Zhou, and Ruifeng Liu pp 3917–3922 DOI: 10.1021/jp9841790

Ab Initio Quantum Chemical and Kinetic Modeling Study of the Pyrolysis Kinetics of Pyrrole Muhamad Martoprawiro, George B. Bacskay, and John C. Mackie pp 3923–3934 DOI: 10.1021/jp984358h Supporting Info

Theoretical Study of the Mechanisms for the Alkoxyacetic Acids Decomposition Luis R. Domingo, María T. Picher, Vicent S. Safont, Juan Andrés, and Gabriel Chuchani pp 3935–3943 DOI: 10.1021/jp984225w Supporting Info

Incorporation of Non-Steady-State Unimolecular and Chemically Activated Kinetics into Complex Kinetic Schemes. 1. Isothermal Kinetics at Constant Pressure Vadim D. KnyazevWing Tsang pp 3944–3954 DOI: 10.1021/jp984423n

Mechanistic and Spatial Study of Ultrasonically Induced Luminol Chemiluminescence H. N. McMurray and B. P. Wilson pp 3955–3962 DOI: 10.1021/jp984503r

FT-IR Product Studies of the Cl-Initiated Oxidation of CH3Cl in the Presence of NO Merete BildeJohn J. Orlando and Geoffrey S. TyndallTimothy J. Wallington, Michael D. Hurley, and E. W. Kaiser pp 3963–3968 DOI: 10.1021/jp984523t

Charge Transfer Induced Excited State Twisting of N,N-Dimethylaminobenzylidene-1,3-indandione in Solution V. Gulbinas, G. Kodis, S. Jursenas, L. Valkunas, A. Gruodis, J.-C. Mialocq, S. Pommeret, and T. Gustavsson pp 3969–3980 DOI: 10.1021/jp9845468

Collisional Activation of Small Peptides Oussama Meroueh and William L. Hase pp 3981–3990 DOI: 10.1021/jp984712b

Direct Evidence for 1-Methylthymine Radical Cations and Their Transformation to Successor Radicals by Fourier Transform Electron Paramagnetic Resonance in the Nanosecond Time Scale J. Geimer and D. Beckert pp 3991–3998 DOI: 10.1021/jp984720s

Translational Energy Relaxation of Hot O(1D) Atoms N. Balakrishnan, V. Kharchenko, and A. Dalgarno pp 3999–4001 DOI: 10.1021/jp990041l

Kinetics of C6H5 Radical Reactions with Toluene and Xylenes by Cavity Ringdown Spectrometry J. Park, D. Chakraborty, D. M. Bhusari, and M. C. Lin pp 4002–4008 DOI: 10.1021/jp990049v

Oxidative Coupling of Small Oligothiophenes and Oligopyrroles in Water in the Presence of Cyclodextrin. Pulse Radiolysis Investigations L. Guyard, P. Hapiot, M. Jouini, J.-C. Lacroix, C. Lagrost, and P. Neta pp 4009–4015 DOI: 10.1021/jp9900887

A Pulsed Source for Kr(5s[3/2]1) Resonance State Atoms Using Two-Photon-Driven Amplified Spontaneous Emission:  Measurement of Quenching Rate Constants V. A. Alekseev and D. W. Setser pp 4016–4025 DOI: 10.1021/jp990105s

Low-Pressure Study of the Reactions of Br Atoms with Alkenes. 2. Reactions with Ethene and trans-2-Butene Yuri Bedjanian, Gilles Poulet, and Georges Le Bras pp 4026–4033 DOI: 10.1021/jp9903007

Quantification of Turbulence in the Belousov−Zhabotinsky Reaction by Monitoring Wave Tips Matthias Woltering, Ralf Girnus, and Mario Markus pp 4034–4037 DOI: 10.1021/jp990447y

Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations Kim K. Baldridge and Jay S. Siegel pp 4038–4042 DOI: 10.1021/jp990523x

Computational Study of Isomerization Reactions of Silacyclopropene Per N. SkanckeDavid A. Hrovat and Weston Thatcher Borden pp 4043–4048 DOI: 10.1021/jp9838745

Computer Simulation of the Cryoprotectant Disaccharide α,α-Trehalose in Aqueous Solution Paul B. Conrad and Juan J. de Pablo pp 4049–4055 DOI: 10.1021/jp984102b

A Coupled-Cluster Analysis of the Electronic Excited States in Aminobenzonitriles Andreas B. J. Parusel and Gottfried KöhlerMarcel Nooijen pp 4056–4064 DOI: 10.1021/jp984346w

A Systematic Application of Density Functional Theory to Some Carbon-Containing Molecules and Their Anions Shawn T. Brown, Jonathan C. Rienstra-Kiracofe, and Henry F. Schaefer, III pp 4065–4077 DOI: 10.1021/jp984354c Supporting Info

Density Functional Study of Systems with Nondynamical Electron Correlation:  The S3, Se3, and Te3 Potential Energy Surfaces John D. Goddard, Xiaoqing Chen, and Galina Orlova pp 4078–4084 DOI: 10.1021/jp9847134

InOH:  A Quantum Chemical Study Sundaram Arulmozhiraja, Toshihiro Fujii, and Hiroaki Tokiwa pp 4085–4088 DOI: 10.1021/jp984732d

Ab Initio Calculations of 1H and 13C Chemical Shifts in Anhydrodeoxythymidines Jiří Czernek and Vladimír Sklenář pp 4089–4093 DOI: 10.1021/jp9847742

Binding Energy of F(H2O)- and the Simulation of Fluoride Water Clusters Using a Hybrid QM/MM (Fluctuating Charge) Potential Richard A. Bryce, Mark A. Vincent, and Ian H. Hillier pp 4094–4100 DOI: 10.1021/jp9900990 Supporting Info

Density Functional Theory Analysis of Electronic Structure Variations across the Orthoquinone/Semiquinone/Catechol Redox Series Daniel E. Wheeler, Jorge H. Rodriguez, and James K. McCusker pp 4101–4112 DOI: 10.1021/jp990166q

Computational Estimates of the Gas-Phase Basicity and Proton Affinity of Glutamic Acid Wei Sun, Gary R. Kinsel, and Dennis S. Marynick pp 4113–4117 DOI: 10.1021/jp9908101 Supporting Info

A Diode Laser and Modeling Study of Mixed (CH4−H2−O2) AC Plasmas W. Y. Fan, P. F. Knewstubb, M. Käning, L. Mechold, J. Röpcke, and P. B. Davies pp 4118–4128 DOI: 10.1021/jp984570l

Excited-State Kinetics of the Hydrophobic Probe Nile Red in Membranes and Micelles M. M. G. Krishna p 4129 DOI: 10.1021/jp991429j

A Systematic Application of Density Functional Theory to Some Carbon-Containing Molecules and Their Anions Shawn T. Brown, Jonathan C. Rienstra-Kiracofe, and Henry F. Schaefer, III p 4129 DOI: 10.1021/jp991541h

Issue 21

Photoinduced Coupled Proton and Electron Transfers. 2. 7-Hydroxyquinolinium Ion Elisabeth Bardez, Aleksandre Fedorov, Mário Nuno Berberan-Santos, and José M. G. Martinho pp 4131–4136 DOI: 10.1021/jp990097f

Photoconductivity Detected Magnetic Resonance Study on Photoinduced Electron-Transfer Reaction of Xanthone and N,N-Diethylaniline in 2-Propanol Akihito Matsuyama, Kiminori Maeda, and Hisao Murai pp 4137–4140 DOI: 10.1021/jp9846173

Stepwise versus Concerted Electron Transfer-Bond Fragmentation in the Reduction of Phenyl Triphenylmethyl Sulfides Steen Jakobsen, Henrik Jensen, Steen U. Pedersen, and Kim Daasbjerg pp 4141–4143 DOI: 10.1021/jp990087e Supporting Info

18O-Selective Infrared Multiple Photon Decomposition of Natural and 18O-Enriched Diisopropyl Ethers Kyoko SugitaTetsuro MajimaShigeyoshi Arai pp 4144–4149 DOI: 10.1021/jp990222n

Photodissociation Dynamics of tert-Butyl Hydroperoxide at 193 nm Seung Keun Shin and Hong Lae KimChan Ryang Park pp 4150–4154 DOI: 10.1021/jp990272s

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Ethylene Oxide in the Photon Energy Region of 10−40 eV Fuyi Liu, Fei Qi, Hui Gao, Liusi Sheng, and Yunwu ZhangShuqin YuKai-Chung Lau and Wai-Kee Li pp 4155–4161 DOI: 10.1021/jp984626b

Solvation of Sodium Chloride:  An Effective Fragment Study of NaCl(H2O)n Christian P. Petersen and Mark S. Gordon pp 4162–4166 DOI: 10.1021/jp984806l

Reactions of Laser-Ablated Molybdenum and Tungsten Atoms with Nitric Oxide. Infrared Spectra of the MN, NMO, and M-η1-(NO)x (x = 1, 2, 3, 4) Molecules and (NO)2+ and (NO)2- Ions in Solid Argon Lester Andrews and Mingfei Zhou pp 4167–4173 DOI: 10.1021/jp990328i

Structures of the C8H6+ Cation Formed upon Loss of Acetylene from Ionized Naphthalene Katrin Schroeter, Detlef Schröder, and Helmut Schwarz pp 4174–4181 DOI: 10.1021/jp990377v

Reactions of Laser-Ablated Iridium Atoms with O2. Infrared Spectra and DFT Calculations for Iridium Dioxide and Peroxo Iridium(VI) Dioxide in Solid Argon Angelo Citra and Lester Andrews pp 4182–4190 DOI: 10.1021/jp990388o

Mechanism of the Atmospheric Reaction between the Radical CH3SCH2 and O2 Stella M. Resende and Wagner B. De Almeida pp 4191–4195 DOI: 10.1021/jp983524i

Molecular Activation by Surface Coordination:  New Model for HCl Reactivity on Water−Ice Polar Stratospheric Clouds R. S. MacTaylor, J. J. Gilligan, D. J. Moody, and A. W. Castleman, Jr. pp 4196–4201 DOI: 10.1021/jp984241t

Atmospheric Degradation Mechanism of CF3OCH3 L. K. ChristensenT. J. Wallington, A. Guschin, and M. D. Hurley pp 4202–4208 DOI: 10.1021/jp984455a

Equilibrium Partial Pressures, Thermodynamic Properties of Aqueous and Solid Phases, and Cl2 Production from Aqueous HCl and HNO3 and Their Mixtures Mario Massucci, Simon L. Clegg, and Peter Brimblecombe pp 4209–4226 DOI: 10.1021/jp9847179

Enrichment of Silicon Isotopes with Infrared Free-Electron Laser Radiation John L. Lyman and Brian E. NewnamTetsuji Noda and Hiroshi Suzuki pp 4227–4232 DOI: 10.1021/jp984699v

Trimethylethoxysilane Liquid-Phase Hydrolysis Equilibrium and Dimerization Kinetics:  Catalyst, Nonideal Mixing, and the Condensation Route Stephen E. Rankin, Ján Šefík, and Alon V. McCormick pp 4233–4241 DOI: 10.1021/jp990304b

Rate Coefficients for the Propargyl Radical Self-Reaction and Oxygen Addition Reaction Measured Using Ultraviolet Cavity Ring-down Spectroscopy Dean B. Atkinson and Jeffrey W. Hudgens pp 4242–4252 DOI: 10.1021/jp990468s

Spectroscopy of Hydrothermal Reactions 13. Kinetics and Mechanisms of Decarboxylation of Acetic Acid Derivatives at 100−260 °C under 275 bar A. J. Belsky, P. G. Maiella, and T. B. Brill pp 4253–4260 DOI: 10.1021/jp984122d

Oxidative Aromatic Substitutions:  Hartree−Fock/Density Functional and ab Initio Molecular Orbital Studies of Benzene and Toluene Nitrosation1 Sergei Skokov and Ralph A. Wheeler pp 4261–4269 DOI: 10.1021/jp9822034 Supporting Info

Semiempirical Method for the Evaluation of Bond Covalency in Complex Crystals Z. J. Wu and S. Y. Zhang pp 4270–4274 DOI: 10.1021/jp982674q

Structure and Magnetic Properties of Oxoverdazyl Radicals and Biradicals by an Integrated Computational Approach Vincenzo Barone, Alessandro Bencini, Ilaria Ciofini, and Claude Daul pp 4275–4282 DOI: 10.1021/jp984479h

Reaction of Aqueous 2-(N-Methylamino)ethanol Solutions with Carbon Dioxide. Chemical Species and Their Conformations Studied by Vibrational Spectroscopy and ab Initio Theories Keiichi Ohno, Yutaka Inoue, Hiroshi Yoshida, and Hiroatsu Matsuura pp 4283–4292 DOI: 10.1021/jp984821q

Four-Electron Three-Center Bonding:  One-Electron and Concerted Two-Electron Delocalizations into Bonding and Antibonding Molecular Orbitals Richard D. Harcourt pp 4293–4297 DOI: 10.1021/jp9900988

Solvation of Cu2+ in Liquid Ammonia:  Monte Carlo Simulation Including Three-Body Corrections Harno D. Pranowo and Bernd M. Rode pp 4298–4302 DOI: 10.1021/jp990264b

A Density-Functional Theory Investigation of the Radiation Products of l-α-Alanine Fuqiang Ban, Stacey D. Wetmore, and Russell J. Boyd pp 4303–4308 DOI: 10.1021/jp990257n Supporting Info

Isomerism of the Covalent Anion of the Uracil−Thymine Dimer. Ab Initio Study Dayle M. A. Smith, Johan Smets, and Ludwik Adamowicz pp 4309–4312 DOI: 10.1021/jp9902607

Accurate Heats of Formation for BFn, BFn+, BCln, and BCln+ for n = 1−3 Charles W. Bauschlicher, Jr. and Alessandra Ricca pp 4313–4318 DOI: 10.1021/jp9903662

Issue 22

Triphenylmethane Dyes Revealing Heterogeneity of Their Nanoenvironment:  Femtosecond, Picosecond, and Single-Molecule Studies Mitsuru Ishikawa, Jing Yong Ye, Yoshihiro Maruyama, and Hiroki Nakatsuka pp 4319–4331 DOI: 10.1021/jp984650p

Catalytic Oligomerization of Methane via Microwave Heating Carolina Marún, L. Daniel Conde, and Steven L. Suib pp 4332–4340 DOI: 10.1021/jp984671j

Effects of π-Conjugation Attenuation on the Photophysics and Exciton Dynamics of Poly(p-phenylenevinylene) Polymers Incorporating 2,2‘-Bipyridines Lin X. Chen, Wighard J. H. Jäger, Mark P. Niemczyk, and Michael R. Wasielewski pp 4341–4351 DOI: 10.1021/jp990248e

Photoperoxidation of a Diamino Zinc Porphyrazine to the seco-Zinc Porphyrazine:  Suicide or Murder? A. Garrido Montalban, H. G. Meunier, R. B. Ostler, A. G. M. Barrett, B. M. Hoffman, and G. Rumbles pp 4352–4358 DOI: 10.1021/jp9905068

Determination of the Complete Polarizability Tensor of 1,3-Butadiene by Combination of Refractive Index and Light Scattering Measurements and Accurate Quantum Chemical ab Initio Calculations George Maroulis and Constantine MakrisUwe Hohm and Uwe Wachsmuth pp 4359–4367 DOI: 10.1021/jp9845322

On Generalized Mulliken−Hush Approach of Electronic Transfer:  Inclusion of Non-Zero Off-Diagonal Diabatic Dipole Moment Eugene S. Kryachko pp 4368–4370 DOI: 10.1021/jp983354+

An Experimental and ab Initio CI Study for Charge Transfer Excited States and Their Relaxation in Pyrroloborane Derivatives C. Cornelissen-Gude and W. Rettig pp 4371–4377 DOI: 10.1021/jp984282p

Kinetics of the CH3O2 + NO Reaction:  Temperature Dependence of the Overall Rate Constant and an Improved Upper Limit for the CH3ONO2 Branching Channel Kurtis W. Scholtens, Benjamin M. Messer, Christopher D. Cappa, and Matthew J. Elrod pp 4378–4384 DOI: 10.1021/jp990469k

Rigid Fused Oligoporphyrins as Potential Versatile Molecular Wires. 2. B3LYP and SCF Calculated Geometric and Electronic Properties of 98 Oligoporphyrin and Related Molecules Jeffrey R. Reimers, Lachlan E. Hall, Maxwell J. Crossley, and Noel. S. Hush pp 4385–4397 DOI: 10.1021/jp982650j Supporting Info

Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness Alejandro Toro-Labbé pp 4398–4403 DOI: 10.1021/jp984187g

Combined Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study of the Nonionized Valine Conformers S. G. Stepanian, I. D. Reva, E. D. Radchenko, and L. Adamowicz pp 4404–4412 DOI: 10.1021/jp984457v

Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2‘-hydroxyvinyl)benzimidazole and 2-(2‘-hydroxyphenyl)imidazole M. Forés, M. Duran, M. Solà, and L. Adamowicz pp 4413–4420 DOI: 10.1021/jp9844765 Supporting Info

Comment on “Rotational Alignment in Supersonic Seeded Beams of Molecular Oxygen” (J. Phys. Chem. 1995, 99, 13620) Charles D. PibelJoshua B. Halpern pp 4421–4423 DOI: 10.1021/jp982781k

Reply to the Comment on “Rotational Alignment in Supersonic Seeded Beams of Molecular Oxygen” (by Charles D. Pibel, Joshua B. Halpern) Vincenzo Aquilanti, Daniela Ascenzi, David Cappelletti, and Fernando Pirani pp 4424–4426 DOI: 10.1021/jp9838846

Issue 23

A Definitive Heat of Vaporization of Silicon through Benchmark ab Initio Calculations on SiF4 Jan M. L. MartinPeter R. Taylor pp 4427–4431 DOI: 10.1021/jp9904466

Infrared Spectroscopic and ab Initio Study of HOOClO2 Thomas Svensson and Bengt NelanderAnders Bernhardsson and Gunnar Karlström pp 4432–4437 DOI: 10.1021/jp990070w

Theoretical Study of the Absorption Spectrum of [(NH3)5Ru−(4,4‘-bipyridine)]2+ in Solution Ivo Cacelli and Alessandro Ferretti pp 4438–4445 DOI: 10.1021/jp990489m

Spin Effects on Spur Kinetics. 5. Modeling of Coherent Phenomena Charlotte E. Bolton and Nicholas J. B. Green pp 4446–4456 DOI: 10.1021/jp984212i

Gas-Phase Reaction of Silylene with Acetone:  Direct Rate Studies, RRKM Modeling, and ab Initio Studies of the Potential Energy Surface R. BecerraJ. P. CannadyR. Walsh pp 4457–4464 DOI: 10.1021/jp9901040

A Laser Flash Photolysis Study of Some Simple Para-Substituted Derivatives of Singlet Phenyl Nitrene Nina P. Gritsan, Dean Tigelaar, and and Matthew S. Platz pp 4465–4469 DOI: 10.1021/jp990004u

Absolute Rate Constant and Product Branching Fractions for the Reaction between F and C2H4 at T = 202−298 K Fred L. NesbittR. Peyton Thorn, Jr. and Walter A. Payne, Jr.D. C. Tardy pp 4470–4479 DOI: 10.1021/jp9901747

Spatial Disorder and Degradation Kinetics in Intrinsic Biodegradation Schemes Randall A. LaViolette, M. E. Watwood, T. R. Ginn, and D. L. Stoner pp 4480–4484 DOI: 10.1021/jp984652+

Theoretical Study of V2+OH2/V3+OH2 Electron Transfer Reactivity at Electron Correlation Level Yuxiang Bu, Xinyu Song, and Chengbu Liu pp 4485–4493 DOI: 10.1021/jp984490h

Photophysics of Malonaldehyde:  An ab Initio Study Andrzej L. Sobolewski and Wolfgang Domcke pp 4494–4504 DOI: 10.1021/jp990030s

Ab Initio Quantum Chemical Studies of the Formaldiminoxy (CH2NO) Radical:  1. Isomerization Reactions Warwick A. Shapley and George B. Bacskay pp 4505–4513 DOI: 10.1021/jp984817e

Ab Initio Quantum Chemical Studies of the Formaldiminoxy (CH2NO) Radical:  2. Dissociation Reactions Warwick A. Shapley and George B. Bacskay pp 4514–4524 DOI: 10.1021/jp9848187

Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2‘-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra Marta Forés, Miquel Duran, and Miquel SolàModesto OrozcoF. J. Luque pp 4525–4532 DOI: 10.1021/jp984773+ Supporting Info

Ionization Energies and Bonding Scheme of Multiple-Decker Sandwich Clusters:  Mn(C6H6)n+1 Tomokazu Yasuike and Satoshi Yabushita pp 4533–4542 DOI: 10.1021/jp990093a

High-Level ab Initio Calculations on the Gas-Phase Reactions between C+(2P) and Formic Acid Ana I. González, Alberto Luna, and Manuel Yáñez pp 4543–4552 DOI: 10.1021/jp990545j

Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules Alexander A. Voityuk, Michael C. Zerner, and Notker Rösch pp 4553–4559 DOI: 10.1021/jp9902001 Supporting Info

Thermochemistry of the Ethyl Radical and the C−H Bond Strength in Ethane Paul Marshall pp 4560–4563 DOI: 10.1021/jp991198g

Theoretical Quantum Chemical Study of Tautomerism and Proton Transfer in 6,8-Dithioguanine Nurbosyn U. Zhanpeisov, Woodrow Wilson Cox, Jr, and Jerzy Leszczynski pp 4564–4571 DOI: 10.1021/jp990173e

Matrix Isolation Infrared and ab Initio Study of the 1:1 Complexes of Bromocyclopropane with NH3 and (CH3)3N:  Evidence for a Novel C−H···N Hydrogen Bond Brooke L. Bedell, Leah Goldfarb, Erin R. Mysak, and Cindy SametAndy Maynard pp 4572–4579 DOI: 10.1021/jp990493y

IMOMO-G2MS Approaches to Accurate Calculations of Bond Dissociation Energies of Large Molecules Robert D. J. Froese and Keiji Morokuma pp 4580–4586 DOI: 10.1021/jp990704z

Issue 24

Mechanism for Increased Yield with SF5+ Projectiles in Organic SIMS:  The Substrate Effect Jennifer A. Townes, Anna K. White, Elizabeth N. Wiggins, and Kristin D. KrantzmanBarbara J. Garrison and Nicholas Winograd pp 4587–4589 DOI: 10.1021/jp9907138

Enhanced Linear and Nonlinear Polarizabilities for the Li4 Cluster. How Satisfactory Is the Agreement between Theory and Experiment for the Static Dipole Polarizability? George Maroulis and Demetrios Xenides pp 4590–4593 DOI: 10.1021/jp9911200

ESR in Solid Hydrogen:  Triplet Benzene and Naphthalene John T. Graham and W. Weltner, Jr. pp 4594–4597 DOI: 10.1021/jp990110w

Photodissociation of Ozone in the K Edge Region T. Gejo, K. Okada, and T. IbukiN. Saito pp 4598–4601 DOI: 10.1021/jp9904670

Quantum Mechanical Tunneling in the Unimolecular Dissociation of the Propargyl Bromide Molecular Ion Doo Young Kim, Joong Chul Choe, and Myung Soo Kim pp 4602–4608 DOI: 10.1021/jp990526+

Revisiting the Mechanism of the Unimolecular Fragmentation of Protonated Fluorobenzene Detlef Schröder, Izhack Oref, Jan Hrušák, Thomas Weiske, Evgueni E. Nikitin, Waltraud Zummack, and Helmut Schwarz pp 4609–4620 DOI: 10.1021/jp990624v

Vibrational Analysis of Urea R. Keuleers and H. O. DesseynB. Rousseau and C. Van Alsenoy pp 4621–4630 DOI: 10.1021/jp984180z

Ab Initio Monte Carlo Simulated Annealing Study of HCl(H2O)n (n = 3, 4) Clusters Daniel E. Bacelo, R. C. Binning, Jr., and Yasuyuki Ishikawa pp 4631–4640 DOI: 10.1021/jp9843003

Orientational Probing of Multilayer 2-Mercaptobenzoxazole through NEXAFS:  An Experimental and Theoretical Study V. CarravettaG. ContiniO. Plashkevych and H. ÅgrenG. Polzonetti pp 4641–4648 DOI: 10.1021/jp984608u

Reactions of Laser-Ablated Mo and W Atoms with Dinitrogen:  Infrared Spectra of Metal Nitrides, Dinitrides, and Complexes in Solid Argon and Nitrogen Lester Andrews, Philip F. Souter, William D. Bare, and Binyong Liang pp 4649–4658 DOI: 10.1021/jp990572+

Heavy-Atom Structure of Alaninamide from Rotational Spectroscopy Richard J. Lavrich, Jabari O. Farrar, and Michael J. Tubergen pp 4659–4663 DOI: 10.1021/jp990651l Supporting Info

Protein Conformation and Dynamics. Effects of Crankshaft Motions on 1H NMR Cross-Relaxation Effects Hélène Déméné and Istvan P. Sugàr pp 4664–4672 DOI: 10.1021/jp990791v

A Study of the Interaction between Halomethanes and Water-Ice Nicholas S. Holmes and John R. Sodeau pp 4673–4679 DOI: 10.1021/jp982658t

Evidence of Oxidation of Aromatic Hydrocarbons by Chloromethyl Radicals:  Reinvestigation of Intersolute Hole Transfer Using Pulse Radiolysis Kiminori Ushida, Yoichi Yoshida, Takahiro Kozawa, Seiichi Tagawa, and Akira Kira pp 4680–4689 DOI: 10.1021/jp9841900 Supporting Info

Influence of the MoO42- Ions on the Bray−Liebhafsky Oscillatory Reaction Janka Genigová, Milan Melicherík, Anna Olexová, and Ludovit Treindl pp 4690–4692 DOI: 10.1021/jp9844866

Decomposition of β-Hydroxypropoxy Radicals in the OH-Initiated Oxidation of Propene. A Theoretical and Experimental Study Luc Vereecken and Jozef PeetersJohn J. Orlando and Geoffrey S. TyndallCorinne Ferronato pp 4693–4702 DOI: 10.1021/jp990046i Supporting Info

Study of Spectral Characteristics, Kinetics, and Equilibria of Radicals Derived from Hydroxy Benzophenones A. C. Bhasikuttan, A. K. Singh, D. K. Palit, A. V. Sapre, and J. P. Mittal pp 4703–4711 DOI: 10.1021/jp990062f

Vibrational Properties and Vibrational First-Hyperpolarizability of an Octupolar Molecule Based on a Valence-Bond Three Charge-Transfer (VB-3CT) Model Minhaeng Cho pp 4712–4718 DOI: 10.1021/jp982618p

Temperature Dependence of the Photophysical Properties of Ruthenium Diphenylphenanthroline in Liquid and Solid Environments Sonja Draxler pp 4719–4722 DOI: 10.1021/jp984704v

Coupling Trans-Bent Double Bonds in Tetragermabutadiene Georges Trinquier and Claude Jouany pp 4723–4736 DOI: 10.1021/jp990026g

Raman and Density Functional Study of the S0 State of Phenothiazine and the Radical Cation of Phenothiazine Duohai Pan and David Lee Phillips pp 4737–4743 DOI: 10.1021/jp990399h

Heats of Formation of Simple Perfluorinated Carbon Compounds David A. Dixon, David Feller, and Giovanni Sandrone pp 4744–4751 DOI: 10.1021/jp990425b

Distance and Scalar HH-Coupling Correlations in Transition Metal Dihydrides and Dihydrogen Complexes Stephan Gründemann, Hans-Heinrich Limbach, Gerd Buntkowsky, Sylviane Sabo-Etienne, and Bruno Chaudret pp 4752–4754 DOI: 10.1021/jp990601g Supporting Info

Adenine−Hydrogen Peroxide System:  DFT and MP2 Investigation J. A. Dobado and José Molina pp 4755–4761 DOI: 10.1021/jp990671n Supporting Info

The Structure and Growth Mechanism of Small Titanium Carbide Clusters:  A Competition between C2 and C4 Carbon Chains Jordi Muñoz, Marie-Madeleine Rohmer, Marc Bénard, Carles Bo, and Josep-M. Poblet pp 4762–4768 DOI: 10.1021/jp990742i

Radiolysis of Aqueous Solutions with Pulsed Helium Ion Beams. 3. Yields of OH Radicals and the Sum of eaq- and H Atom Yields Determined in Methyl Viologen Solutions Containing Formate Norihisa Chitose, Yosuke Katsumura, Masafumi Domae, Zhihua Zuo, Takeshi Murakami, and Jay A. LaVerne pp 4769–4774 DOI: 10.1021/jp9842401

Comment on “Direct Determination of NMR Correlation Times from Spin−Lattice and Spin−Spin Relaxation Times” Nicholas M. Palko and W. Robert Carper pp 4775–4776 DOI: 10.1021/jp991211x

Issue 25

Effect of Water on the HNO3 Pressure Dependence of the Reaction between Gas-Phase HNO3 and NaCl Surfaces Sutapa Ghosal and John C. Hemminger pp 4777–4781 DOI: 10.1021/jp991142m

Linear Scaling Density Functional Calculations with Gaussian Orbitals Gustavo E. Scuseria pp 4782–4790 DOI: 10.1021/jp990629s

State-to-State Vibrational Predissociation Dynamics of the Acetylene−HCl Complex L. Oudejans and R. E. Miller pp 4791–4797 DOI: 10.1021/jp990763c

Temporal Logarithmic Oscillations in Self-Similar Multilayer Aggregation:  Shlesinger−Hughes Renormalization with Application to the Tunnel-Assisted Wet Oxidation of Silicon Marcel Ovidiu Vlad, Gianfranco Cerofolini, and John Ross pp 4798–4807 DOI: 10.1021/jp984333i

Vibronic Relaxation of Polyatomic Molecule in Nonpolar Solvent:  Femtosecond Anisotropy/Intensity Measurements of the Sn and S1 Fluorescence of Tetracene Nilmoni Sarkar, Satoshi Takeuchi, and Tahei Tahara pp 4808–4814 DOI: 10.1021/jp9906785

Dynamics Study of the HO(v‘=0) + O2(v‘ ‘) Branching Atmospheric Reaction. 1. Formation of Hydroperoxyl Radical J. D. Garrido, P. J. S. B. Caridade, and A. J. C. Varandas pp 4815–4822 DOI: 10.1021/jp990756o

High-Resolution EPR and Quantum Effects on CH3, CH2D, CHD2, and CD3 Radicals under Argon Matrix Isolation Conditions Tomoya Yamada, Kenji Komaguchi, Masaru Shiotani, Nikolas P. Benetis, and Anders R. Sørnes pp 4823–4829 DOI: 10.1021/jp984716g

Central Transition Nuclear Magnetic Resonance in the Presence of Large Quadrupole Couplings:  Cobalt-59 Nuclear Magnetic Resonance of Cobaltophthalocyanines Ales Medek, Veronica Frydman, and Lucio Frydman pp 4830–4835 DOI: 10.1021/jp990410d

Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Zr, Hf, and Th Atoms with Nitric Oxide Gary P. Kushto and Lester Andrews pp 4836–4844 DOI: 10.1021/jp9905732

Reactions of Laser-Ablated Rhodium Atoms with O2. Infrared Spectra and DFT Calculations for RhO, ORhO, (O2)RhO2, Rh2O2, Rh(O2) and (O2)Rh(O2) in Solid Argon Angelo Citra and Lester Andrews pp 4845–4854 DOI: 10.1021/jp990864a

Damped Oscillations in UV−Vis Spectra of Pentazadiene Monomers and Polymers after Laser Photolysis Th. Kunz, Ch. Hahn, A. Baindl, O. Nuyken, Th. Lippert, F. Gassmann, and A. Wokaun pp 4855–4860 DOI: 10.1021/jp983231p

Experimental and ab Initio Studies on Solid-State Hydrogen Isotope Exchange with Spillover Tritium Yurii A. Zolotarev, Yurii A. Borisov, and Nikolai F. Myasoedov pp 4861–4864 DOI: 10.1021/jp9838487

The Reaction of Nitrogen Dioxide with Sea Salt Aerosol David D. Weis and George E. Ewing pp 4865–4873 DOI: 10.1021/jp984488q

Onium Salt Effects on p-Terphenyl-Sensitized Photoreduction of Water to Hydrogen Hiroaki Fujiwara, Takayuki Kitamura, Yuji Wada, Shozo Yanagida, and Prashant V. Kamat pp 4874–4878 DOI: 10.1021/jp984740u

Ion−Molecule Reaction Studies of Hydroxyl Cation and Ionized Water with Ethylene Vyacheslav N. Fishman and Joseph J. Grabowski pp 4879–4884 DOI: 10.1021/jp990226s

Alternative Reaction Channels and Carbene Intermediates in the Ce4+−Malonic Acid and Ce4+−Bromomalonic Acid Reactions. 1. CO2 Measurements Szilveszter Nagygyőry, Mária Wittmann, Szilveszter Pintér, András Visegrády, András Dancsó, Nguyen Bich Thuy, and Zoltán NoszticziusLászló Heged|$$|Auus and Horst-Dieter Försterling pp 4885–4892 DOI: 10.1021/jp990330+

Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen Yao-Yuan Chuang, Mala L. Radhakrishnan, Patton L. Fast, Christopher J. Cramer, and Donald G. Truhlar pp 4893–4909 DOI: 10.1021/jp990969d

Theoretical Studies on the Reaction Path Dynamics and Variational Transition-State Theory Rate Constants of the Hydrogen-Abstraction Reactions of the NH(X3Σ-) Radical with Methane and Ethane Zhen-Feng Xu, Shen-Min Li, Yong-Xue Yu, Ze-Sheng Li, and Chia-Chung Sun pp 4910–4917 DOI: 10.1021/jp984499j

A Simple Potential Model Criterion for the Quality of Atomic Charges Anselmo E. de Oliveira, Paulo H. Guadagnini, Roberto L. A. Haiduke, and Roy E. Bruns pp 4918–4924 DOI: 10.1021/jp984777e

1A1, ã3B1, and Ã1B1 States of SiCl2:  Ab Initio Calculations and Simulation of Emission Spectra Foo-Tim Chau, De-Chao Wang, Edmond P. F. Lee, John M. Dyke, and Daniel K. W. Mok pp 4925–4932 DOI: 10.1021/jp984801o

Theoretical Study of Structure and Spectra of Cage Clusters (H2O)n, n = 7−10 Joanna SadlejVictoria BuchJ. K. KazimirskiUdo Buck pp 4933–4947 DOI: 10.1021/jp990546b Supporting Info

Rotational Spectra, Molecular Structure, and Electric Dipole Moment of Propanethial S-Oxide Jennifer Z. Gillies and Elizabeth CotterCharles W. Gillies and Hugh E. WarnerEric Block pp 4948–4954 DOI: 10.1021/jp9902506

Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, CnH2n+2O, n = 1−4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory M. T. RodgersP. B. Armentrout pp 4955–4963 DOI: 10.1021/jp990656i Supporting Info

Electron−Nucleus Resonances and Magnetic Field Accelerations in the Ortho−Para H2 Conversion S. Paris and E. Ilisca pp 4964–4968 DOI: 10.1021/jp990040t

Issue 26

Hydrate Layers on Ice Particles and Superheated Ice:  a 1H NMR Microimaging Study Igor L. Moudrakovski, Christopher I. Ratcliffe, Graham E. McLaurin, Benoit Simard, and John A. Ripmeester pp 4969–4972 DOI: 10.1021/jp9839854

Study of Multiple Relaxations in Crown Ethers by Dielectric Relaxation Spectroscopy Saša Andjelić pp 4973–4980 DOI: 10.1021/jp984538r

Deuterium NMR Study of Unstable Phenomena and Water Molecular Dynamics in Samarium Nitrate Hexahydrate Crystal Motohiro Mizuno, Yasuyuki Hamada, Tetsu Kitahara, and Masahiko Suhara pp 4981–4985 DOI: 10.1021/jp984664v

Chloroform Anion Fragmentation in Liquid Methylcyclohexane:  t-0.6 Simulation of the Geminate Ion Kinetics Rolf E. Bühler, Anastasia S. Domazou, and Yosuke Katsumura pp 4986–4992 DOI: 10.1021/jp984760w

Interaction of Ground and Excited (S1) States of C60 and C70 with Aromatic Amines:  Exciplex and Charge-Transfer Emissions M. C. Rath, H. Pal, and T. Mukherjee pp 4993–5002 DOI: 10.1021/jp984550j

Spectroscopic and Computational Studies of Perfluorophenyl and Perfluoro-2-naphthyl Nitrenes in Shpolskii Matrixes B. Kozankiewicz and I. DeperasiñskaH. B. Zhai, Z. Zhu, and C. M. Hadad pp 5003–5010 DOI: 10.1021/jp9902304

Rate Constants for Reactions of O(1D) with Partially Fluorinated Ethers, E143A (CH3OCF3), E134 (CHF2OCHF2), and E125 (CHF2OCF3) D. A. Good and J. S. Francisco pp 5011–5014 DOI: 10.1021/jp9845367

Mechanism and Kinetics of the Reaction of Acetylene and Nitric Oxide Hue Minh Thi Nguyen, Raman Sumathi, and Minh Tho Nguyen pp 5015–5022 DOI: 10.1021/jp984243d

Rate Constants for the Reactions of NH2 and HNO with Atomic Oxygen at Temperatures between 242 and 473 K Satoshi Inomata and Nobuaki Washida pp 5023–5031 DOI: 10.1021/jp984569m

Kinetic and Product Study of the Atmospheric Photooxidation of 1,4-Dioxane and Its Main Reaction Product Ethylene Glycol Diformate Tobias Maurer and Heinz HassIan Barnes and Karl H. Becker pp 5032–5039 DOI: 10.1021/jp990273k

Rate Coefficient Measurements for the Reaction OH + ClO → Products Carla S. Kegley-Owen, Mary K. Gilles, James B. Burkholder, and A. R. Ravishankara pp 5040–5048 DOI: 10.1021/jp9904320

A Hidden Hydrogen Transfer in the Unimolecular Reaction of 1,2-Dimethoxyethane•+ R. Thissen, C. Alcaraz, O. Dutuit, P. Mourgues, J. Chamot-Rooke, and H. E. Audier pp 5049–5054 DOI: 10.1021/jp990654y

Mechanism of Reaction of the Hydrated Electron with Ozone, Perbromate, and Other Strongly Oxidizing Inorganic Oxocompounds Ulrik K. Kläning and Jørgen R. BybergKnud Sehested pp 5055–5060 DOI: 10.1021/jp990797k

Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 → C2H5 Jordi Villà, José C. Corchado, Angels González-Lafont, José M. Lluch, and Donald G. Truhlar pp 5061–5074 DOI: 10.1021/jp990970c

Ab Initio Studies of the Reaction of O(3P) with CHClF Radical Baoshan Wang, Hua Hou, and Yueshu Gu pp 5075–5079 DOI: 10.1021/jp990316x

Lifetime of a Hydrogen Bond in Aqueous Solutions of Carbohydrates Tim Astley, Gordon G. Birch, Michael G. B. Drew, and P. Mark Rodger pp 5080–5090 DOI: 10.1021/jp9900279

On the Importance of 5d Orbitals for Covalent Bonding in Ytterbium Clusters Yixuan Wang, Friedemann Schautz, Heinz-Jürgen Flad, and Michael Dolg pp 5091–5098 DOI: 10.1021/jp9905169

Simulation of Electronic Circular Dichroism with Rigid Kohn−Sham Orbitals:  A Computational Experiment Petr Bouř pp 5099–5104 DOI: 10.1021/jp982550d

Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters M. Dolores Elola and Dario A. EstrinDaniel Laria pp 5105–5112 DOI: 10.1021/jp983678y

Conduction Band of the Photographic Compound AgCl P. K. de Boer and R. A. de Groot pp 5113–5115 DOI: 10.1021/jp984176n

Construction of a Potential Energy Surface for Molecular Dynamics Studies of Methane Adsorbed in Zeolites V. A. Ermoshin and V. Engel pp 5116–5122 DOI: 10.1021/jp9843860

Generation and Identification of Ionic and Neutral Dithioformic Acid [HC(S)SH]•+/o, Dimercaptocarbene [HSCSH]•+/o, and Dithiirane [H2C(S2)]•+/o: a Neutralization−Reionization Mass Spectrometry and Theoretical Study Shetty Vivekananda and Ragampeta SrinivasMariappan Manoharan and Eluvathingal D. Jemmis pp 5123–5128 DOI: 10.1021/jp984558t Supporting Info

Multi-Coefficient Correlation Method for Quantum Chemistry Patton L. Fast, José C. Corchado, María L. Sánchez, and Donald G. Truhlar pp 5129–5136 DOI: 10.1021/jp9903460

Structural, Rotational, Vibrational, and Electronic Properties of Ionized Carbon Clusters Cn+ (n = 4−19) M. G. Giuffreda, M. S. Deleuze, and J.-P. François pp 5137–5151 DOI: 10.1021/jp984757c Supporting Info

Theoretical Study of HmGaPHn. Characteristics of Gallium−Phosphorus Multiple Bonds Timothy J. Dudley, William W. Brown, and Mark R. Hoffmann pp 5152–5160 DOI: 10.1021/jp9900133

Generation of Two Isomers of C5H from the Corresponding Anions. A Theoretically Motivated Mass Spectrometric Study Stephen J. Blanksby, Suresh Dua, and John H. Bowie pp 5161–5170 DOI: 10.1021/jp990201t Supporting Info

Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson−Boltzmann Equation Valentin Gogonea and Kenneth M. Merz, Jr. pp 5171–5188 DOI: 10.1021/jp990266w

Photoinduced Isomerization of trans-Acetylene Radical Anion to Vinylidene Radical Anion in 2-Methyltetrahydrofuran Yoshiteru Itagaki and Masaru Shiotani pp 5189–5195 DOI: 10.1021/jp990484p

Graphitic Edges and Unpaired π-Electron Spins D. J. Klein and L. Bytautas pp 5196–5210 DOI: 10.1021/jp990510j

Photoprocesses in Spirooxazines and Their Merocyanines Alexander K. Chibisov and Helmut Görner pp 5211–5216 DOI: 10.1021/jp984822i

Generation of F2C=C=O and F2C=C=O•+ from Ionized CF2=CFOCF3. First Experimental Observation of Gas-Phase Neutral Perfluoroketene D. F. Dawson and J. L. Holmes pp 5217–5220 DOI: 10.1021/jp990652d

Issue 27

Reduction Potential of the Sulfhydryl Radical:  Pulse Radiolysis and Laser Flash Photolysis Studies of the Formation and Reactions of ·SH and HSSH·- in Aqueous Solutions T. N. Das, R. E. Huie, P. Neta, and S. Padmaja pp 5221–5226 DOI: 10.1021/jp9907544

Excited State Competition in fac-[ReI(dppz)(CO)3(py-PTZ)]+ W. Doug Bates, Pingyun Chen, Dana M. Dattelbaum, Wayne E. Jones, Jr., and Thomas J. Meyer pp 5227–5231 DOI: 10.1021/jp990543z

Infrared Spectroscopy of Resonantly Ionized (Phenol)(H2O)n+ K. Kleinermanns, Ch. Janzen, D. Spangenberg, and M. Gerhards pp 5232–5239 DOI: 10.1021/jp9844819

Equilibrium Constant and Enthalpy for the Hydrogen Bonding of Acetic Acid with Tetrahydrofuran in Supercritical CO2 Qun Xu, Buxing Han, and Haike Yan pp 5240–5245 DOI: 10.1021/jp9900739

Single-Crystal 27Al NMR of Andalusite and Calculated Electric Field Gradients:  the First Complete NMR Assignment for a 5-Coordinate Aluminum Site Pamela L. Bryant, Chris R. Harwell, Katherine Wu, Frank R. Fronczek, Randall W. Hall, and Leslie G. Butler pp 5246–5252 DOI: 10.1021/jp990374i Supporting Info

Relaxation-Induced Polarization Transfer and the Determination of Methyl Group 13C Chemical Shielding Anisotropy Günter Zieger, Heinz Sterk, Wolfgang Bermel, Robert Konrat, Martin Tollinger, Bernhard Kräutler, and Lawrence Werbelow pp 5253–5258 DOI: 10.1021/jp990409e

Infrared Spectra and Density Functional Calculations of Small Vanadium and Titanium Carbonyl Molecules and Anions in Solid Neon Mingfei Zhou and Lester Andrews pp 5259–5268 DOI: 10.1021/jp990549o

Extension of Dunham's Analytic Treatment of Highly Resolved Infrared and Microwave Spectra of Diatomic Molecules Marcin Molski pp 5269–5274 DOI: 10.1021/jp990614u

Ball-and-Chain Dimers from a Hot Fullerene Plasma Alexandre A. Shvartsburg, Robert R. Hudgins, Rafael Gutierrez, Gerd Jungnickel, Thomas Frauenheim, Koblar A. Jackson, and Martin F. Jarrold pp 5275–5284 DOI: 10.1021/jp9906379

Conformation and Stability of Adducts of Sulfurated Cyclic Compounds with Water:  Rotational Spectrum of Tetrahydrothiophene−Water M. Eugenia Sanz, Juan C. López, and José L. AlonsoAssimo Maris, Paolo G. Favero, and Walther Caminati pp 5285–5290 DOI: 10.1021/jp991002c

Solvent-Induced Frequency Shifts as a Probe for Studying Very Weak Molecular Complexes:  Evidence for van der Waals Complex Formation between COF2 and N2 in Cryogenic Solutions A. A. Stolov, W. A. Herrebout, and B. J. Van der Veken pp 5291–5300 DOI: 10.1021/jp991308j

Proton-Transfer Reaction in Isolated and Water-Complexed 8-Hydroxyimidazo[1,2-a]Pyridine in the S0 and S1 Electronic States. A Theoretical Study Juan Angel Organero, Abderrazzak Douhal, Lucía Santos, Ernesto Martínez-Ataz, Víctor Guallar, Miquel Moreno, and José M. Lluch pp 5301–5306 DOI: 10.1021/jp984029p

Experimental and ab Initio Investigations of the Kinetics of the Reaction of H Atoms with H2S Jingping Peng, Xiaohua Hu, and Paul Marshall pp 5307–5311 DOI: 10.1021/jp984242l Supporting Info

HOBr in Sulfuric Acid Solutions:  Solubility and Reaction with HCl as a Function of Temperature and Concentration Gabriela C. G. Waschewsky and Jonathan P. D. Abbatt pp 5312–5320 DOI: 10.1021/jp984489i

Study on the NO3 Radical Reactivity:  Reactions with Cyclic Alkenes Ernesto Martínez, Beatriz Cabañas, Alfonso Aranda, Pilar Martín, Alberto Notario, and Sagrario Salgado pp 5321–5327 DOI: 10.1021/jp9847181

Kinetic Study of Ca(1S) + N2O and Sr(1S) + N2O Reactions in the Temperature Ranges of, Respectively, 303−1015 and 303−999 K Chris Vinckier, Joëlle Helaers, and Jan Remeysen pp 5328–5335 DOI: 10.1021/jp990133a

Chemistry and Kinetics of Dipropylcarbene in Solution Eunju Lee Tae, Zhendong Zhu, and Matthew S. PlatzJohn Paul Pezacki and John Warkentin pp 5336–5342 DOI: 10.1021/jp990198d

Alkoxycyclooctatetraene Anion Radicals:  An Unusual Spin Density Perturbation Due to 1,3-Carbon/Carbon Interactions Cheryl D. Stevenson, John P. Davis, and Richard C. Reiter pp 5343–5347 DOI: 10.1021/jp9906583

Methylsulfonyl and Methoxysulfinyl Radicals and Cations in the Gas Phase. A Variable-Time and Photoexcitation Neutralization−Reionization Mass Spectrometric and ab Initio/RRKM Study Aaron J. Frank and Frantisek Turecek pp 5348–5361 DOI: 10.1021/jp990946z Supporting Info

Kinetics and Mechanism of the Photochemical Reaction of 2,2‘-Dipyridyl with Tryptophan in Water:  Time-Resolved CIDNP and Laser Flash Photolysis Study Yuri P. Tsentalovich, Olga B. Morozova, Alexandra V. Yurkovskaya, and P. J. Hore pp 5362–5368 DOI: 10.1021/jp9909917

Acceleration of Bimolecular Reactions by Solvent Viscosity1 Kevin A. Swiss and Raymond A. Firestone pp 5369–5372 DOI: 10.1021/jp991066n Supporting Info

Ion Pairing Effects on Bis(Hydrazine) Intervalence Radical Cations Stephen F. Nelsen and Rustem F. Ismagilov pp 5373–5378 DOI: 10.1021/jp991294h

Theoretical Studies of the Hydrolysis of the Methyl Phosphate Anion Ching-Han Hu and Tore Brinck pp 5379–5386 DOI: 10.1021/jp9835061

Polycarbonate Simulations with a Density Functional Based Force Field P. Ballone, B. Montanari, and R. O. JonesO. Hahn pp 5387–5398 DOI: 10.1021/jp9902598 Supporting Info

Issue 28

Triplet Energy Transfer within Closely Spaced Positional Isomers of Ru/Os Polypyridine-Based Heterodiads Anthony Harriman, Francisco M. Romero, and Raymond ZiesselAndrew C. Benniston pp 5399–5408 DOI: 10.1021/jp9842805

Trajectory Calculations of Intermolecular Energy Transfer in H2O + Ar Collisions E. A. Coronado, G. F. Velardez, and J. C. Ferrero pp 5409–5415 DOI: 10.1021/jp990054z

Chemically Induced Dynamic Electron Polarization Study on the Mechanism of Exchange Interaction in Radical Ion Pairs Generated by Photoinduced Electron Transfer Reactions Yasuhiro Kobori, Shinji Sekiguchi, Kimio Akiyama, and Shozo Tero-Kubota pp 5416–5424 DOI: 10.1021/jp990359d Supporting Info

Mechanism of Quenching of Triplet States by Molecular Oxygen:  Biphenyl Derivatives in Different Solvents Francis WilkinsonAyman A. Abdel-Shafi pp 5425–5435 DOI: 10.1021/jp9907995

Imide Cis−Trans Isomerization of N-Acetyl-N‘-methylprolineamide and Solvent Effects Jong Suk Jhon and Young Kee Kang pp 5436–5439 DOI: 10.1021/jp990959c

Investigations on the Hydrogen Bond Interaction in the Aniline−Furan Complex and Its Cation by Infrared Depletion Spectroscopy Taisuke Nakanaga and Fumiyuki Ito pp 5440–5445 DOI: 10.1021/jp983631c

A Pulse EPR and ENDOR Investigation of the Electronic and Geometric Structure of Cobaltous Tetraphenylporphyrin(Pyridine) Sabine Van Doorslaer, Rainer Bachmann, and Arthur Schweiger pp 5446–5455 DOI: 10.1021/jp9902248

Reactions of Laser-Ablated Platinum and Palladium Atoms with Dioxygen. Matrix Infrared Spectra and Density Functional Calculations of Platinum Oxides and Complexes and Palladium Complexes William D. Bare, Angelo Citra, George V. Chertihin, and Lester Andrews pp 5456–5462 DOI: 10.1021/jp990823e

A Further Study of the Products of Scandium and Dioxygen Reactions Charles W. Bauschlicher, Jr.Mingfei Zhou and Lester AndrewsJ. R. Tobias Johnson, Itai Panas, and Anders SnisBjörn O. Roos pp 5463–5467 DOI: 10.1021/jp9908808

Electronic Spectra of 1,4-Cyclohexadiene and 1,3-Cyclohexadiene:  A Combined Experimental and Theoretical Investigation Manuela Merchán and Luis Serrano-AndrésLee S. Slater and Björn O. RoosRuth McDiarmid and Xing Xing pp 5468–5476 DOI: 10.1021/jp991266z

Wavelength- and Isomer-Dependent Photochemistry of Styryl- and (Phenylethynyl)fluorenones S. J. Weininger, Y. Ren, Z. Wang, L. Chen, and W. G. McGimpsey pp 5477–5484 DOI: 10.1021/jp990181v Supporting Info

Micromixing and Macromixing Effects in Unsteady Chemical Reaction System P. C. Chang, C. Y. Mou, and D. J. Lee pp 5485–5489 DOI: 10.1021/jp990404h

Isomerization of Azo Compounds. Cleavage Recombination Mechanism of Azosulfides Philippe Guiriec, Philippe Hapiot, Jacques Moiroux, Andreas Neudeck, Jean Pinson, and Cinzia Tavani pp 5490–5500 DOI: 10.1021/jp990418n Supporting Info

UV Absorption Spectrum and Self-Reaction Kinetics of the Cyclohexadienyl Radical, and Stability of a Series of Cyclohexadienyl-Type Radicals Florence Berho, Marie-Thérèse Rayez, and Robert Lesclaux pp 5501–5509 DOI: 10.1021/jp9904318

Suppression of Chemical Turbulence Using Feedbacks and Forcing P. ParmanandaM. Eiswirth pp 5510–5514 DOI: 10.1021/jp990451+

The Iron(III)-Catalyzed Oxidation of Ethanol by Hydrogen Peroxide:  A Thermokinetic Oscillator K.-P. Zeyer, M. Mangold, T. Obertopp, and E. D. Gilles pp 5515–5522 DOI: 10.1021/jp990710v

Detailed Microvariational RRKM Master Equation Analysis of the Product Distribution of the C2H2 + CH(X2Π) Reaction over Extended Temperature and Pressure Ranges Luc Vereecken and Jozef Peeters pp 5523–5533 DOI: 10.1021/jp990720w

A Time-Resolved Resonance Raman Study of Chlorine Dioxide Photochemistry in Water and Acetonitrile Sophia C. Hayes, Matthew P. Philpott, Steven G. Mayer, and Philip J. Reid pp 5534–5546 DOI: 10.1021/jp9914065

Thermodynamics of NO+·N2:  Atmospheric Relevance Pavel SoldánEdmond P. F. LeeL. Adam Jones and Timothy G. Wright pp 5547–5550 DOI: 10.1021/jp990227k

A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds Kei Sakanoue, Midori Motoda, Manabu Sugimoto, and Shigeyoshi Sakaki pp 5551–5556 DOI: 10.1021/jp990206q

Infrared Intensity-Carrying Modes and Electron−Vibration Interactions in the Radical Cations of Polycyclic Aromatic Hydrocarbons Hajime Torii and Yuko UenoAkira Sakamoto and Mitsuo Tasumi pp 5557–5566 DOI: 10.1021/jp990368m

Theoretical Characterization of the Structures and Reactivity of 7-Hydroxyquinoline−(H2O)n (n = 1−3) Complexes Wei-Hai Fang pp 5567–5573 DOI: 10.1021/jp990524p

Molecular Structures of 1,1-Dimethyl-1-silacyclopent-3-ene, (CH3)2SiC4H6, and 1,1-Dimethyl-1-germacyclopent-3-ene, (CH3)2GeC4H6, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations Kirsten Aarset, Elizabeth M. Page, and David A. Rice pp 5574–5580 DOI: 10.1021/jp990733+ Supporting Info

Structure and Conformations of Cyclopentasilane, Si5H10 Vladimir S. MastryukovMatthias Hofmann and Henry F. Schaefer III pp 5581–5584 DOI: 10.1021/jp990901y Supporting Info

Molecular Structure and Conformational Composition of 3,4-Epoxy-1-butene As Determined by ab Initio Molecular Orbital Calculations, Microwave Spectroscopy, and Gas-Phase Electron Diffraction Munira Khalil and Quang Shen pp 5585–5589 DOI: 10.1021/jp991061q Supporting Info

Structure and Energetics of Group 14 (IV-A) Halides:  A Comparative Density Functional-Pseudopotential Study Sigfrido EscalanteRubicelia VargasAlberto Vela pp 5590–5601 DOI: 10.1021/jp991172p

Thermodynamic Properties (ΔHf(298), S(298), and Cp(T) (300 ≤ T ≤ 1500)) of Fluorinated Propanes Takahiro Yamada and Joseph W. BozzelliR. J. Berry pp 5602–5610 DOI: 10.1021/jp984294a

Mass Spectroscopic Observation of [N3O]+ Ray Engelke, Normand C. Blais, and Robert K. Sander pp 5611–5614 DOI: 10.1021/jp990372y

Sandwich and Mixed Sandwich Complexes of the Cesium Ion with Crown Ethers in Nitromethane Jineun Kim, Mojtaba Shamsipur, Song Z. Huang, Rui H. Huang, and James L. Dye pp 5615–5620 DOI: 10.1021/jp990685t Supporting Info

Comment on “Transient Anisotropy and Fragment Rotational Excitation in the Femtosecond Photodissociation of Triiodide in Solution” Martin Volk pp 5621–5622 DOI: 10.1021/jp990379f

Reply to the Comment on “Transient Anisotropy and Fragment Rotational Excitation in the Femtosecond Photodissociation of Triiodide in Solution” Stephan Hess, Horst Hippler, Thomas Kühne, and Peter Vöhringer pp 5623–5624 DOI: 10.1021/jp990722g

Issue 29

Ultrafast Structural Response of Hydrogen Bonded Complexes to Electronic Excitation in the Liquid Phase C. Chudoba, E. T. J. Nibbering, and T. Elsaesser pp 5625–5628 DOI: 10.1021/jp990949b

Ground- and Excited-State Isomerization of Triphenylmethane Dyes in the Femtosecond Regime Yoshihiro Maruyama, Olivier Magnin, Hiroshi Satozono, and Mitsuru Ishikawa pp 5629–5635 DOI: 10.1021/jp984376z

Freezing of Small SeF6 Clusters:  Simulations, Nucleation Statistics When Events Are Few, and Effects of Laplace Pressure Yaroslav Chushak, Prakriteswar Santikary, and Lawrence S. Bartell pp 5636–5644 DOI: 10.1021/jp9908911

Enantioselectivities in Electron-Transfer and Excited State Quenching Reactions of a Chiral Ruthenium Complex Possessing a Helical Structure Taisuke Hamada, Bruce S. Brunschwig, Kenji Eifuku, Etsuko Fujita, Manuela Körner, Shigeyoshi Sakaki, Rudi van Eldik, and James F. Wishart pp 5645–5654 DOI: 10.1021/jp991116o

Femtosecond CARS of Binary Liquid Mixtures:  Dephasing via Concentration Fluctuations in the Intermediate Regime F. Lindenberger, R. Stöckl, B. P. Asthana, and A. Laubereau pp 5655–5660 DOI: 10.1021/jp991228f

Competition between Intraligand Triplet Excited State and LMCT on the Thermal Quenching in β-Diketonate Complexes of Europium(III) L. S. Villata, E. Wolcan, M. R. Féliz, and A. L. Capparelli pp 5661–5666 DOI: 10.1021/jp983714t

Near-Threshold Electron-Impact Excitation of the Low-Lying Rydberg States of Ethylene Daniel E. Love and Kenneth D. Jordan pp 5667–5670 DOI: 10.1021/jp990509k

Photofragmentation of Vanadium Oxide Cations S. E. Kooi and A. W. Castleman, Jr. pp 5671–5674 DOI: 10.1021/jp990533y

Indirect Fluorine Coupling Anisotropies in p-Difluorobenzene:  Implications to Orientation and Structure Determination of Fluorinated Liquid Crystals Juha Vaara, Jaakko Kaski, and Jukka Jokisaari pp 5675–5684 DOI: 10.1021/jp991295+

Mechanism and Thermochemistry of Peroxynitrite Decomposition in Water Gábor Merényi, Johan Lind, Sara Goldstein, and Gidon Czapski pp 5685–5691 DOI: 10.1021/jp984686h

Reactions of C2H5 Radicals with O, O3, and NO3:  Decomposition Pathways of the Intermediate C2H5O Radical K. Hoyermann, M. Olzmann, J. Seeba, and B. Viskolcz pp 5692–5698 DOI: 10.1021/jp9900436

Reaction of CH with H2O:  Temperature Dependence and Isotope Effect Mark A. Blitz, Michèle Pesa, Michael J. Pilling, and Paul W. Seakins pp 5699–5704 DOI: 10.1021/jp9903716

Atmospheric Chemistry of CF3C(O)OCH2CF3: UV Spectra and Kinetic Data for CF3C(O)OCH(·)CF3 and CF3C(O)OCH(OO·)CF3 Radicals, and Atmospheric Fate of CF3C(O)OCH(O·)CF3 Radicals T. N. N. Stein, L. K. Christensen, J. Platz, J. Sehested, and O. J. NielsenT. J. Wallington pp 5705–5713 DOI: 10.1021/jp990599t

Sensitized Photolysis of Iodonium Salts Studied by CIDNP. Solvent Dependence and Influence of Lipophilic Substituents Martin Goez, Gerd Eckert, and Uwe Müller pp 5714–5721 DOI: 10.1021/jp990681o

Kinetics and Product Study of the Reaction of CH3 Radicals with O(3P) Atoms Using Time Resolved Time-of-Flight Spectrometry Christopher Fockenberg, Gregory E. Hall, Jack M. Preses, Trevor J. Sears, and James T. Muckerman pp 5722–5731 DOI: 10.1021/jp991157k

Kinetics and a Revised Mechanism for the Autocatalytic Oxidation of SCN- by ClO2 James N. Figlar and David M. Stanbury pp 5732–5741 DOI: 10.1021/jp991184a Supporting Info

Electrically Coupled Chemical Oscillators and Their Action Potentials W. Hohmann, N. Schinor, M. Kraus, and F. W. Schneider pp 5742–5748 DOI: 10.1021/jp991224a

Quantum Chemical Study of Ion−Molecule Reactions in N2+ + O2 System Akitomo Tachibana, Koichi Nakamura, Tasuku Yano, Yoichi Sugiyama, and Shogo Tanimura pp 5749–5757 DOI: 10.1021/jp983578s

Theoretical Study of Dithioformic Acid, Dithiohydroxy Carbene and Their Radical Cations:  Unimolecular and Assisted Rearrangements Minh Tho Nguyen, Thanh Lam Nguyen, and Hung Thanh Le pp 5758–5765 DOI: 10.1021/jp983658w

Spin−Orbit Coupling Effects on the Metal−Hydrogen Bond Homolysis of M(H)(CO)3(H-DAB) (M = Mn, Re; H-DAB = 1,4-Diaza-1,3-butadiene) Chantal Daniel and Dominique GuillaumontCarl RibbingBoris Minaev pp 5766–5772 DOI: 10.1021/jp984418j

Complete Basis Set ab Initio Computational Exploration of the Lowest Energy, Unimolecular, Triplet Potential Energy Surface for Triplet Oxygen Atom Assisted Acetylene Rearrangement into Vinylidene Branko S. Jursic pp 5773–5783 DOI: 10.1021/jp984670r

Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study Dayle M. A. Smith, Johan Smets, and Ludwik Adamowicz pp 5784–5790 DOI: 10.1021/jp984820y

Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators Satoshi YabushitaZhiyong Zhang and Russell M. Pitzer pp 5791–5800 DOI: 10.1021/jp9901242

Theoretical Studies of Structures and Energetics of Benzene Complexes with Nb+ and Nb2+ Cations S. Roszak, D. Majumdara, and K. Balasubramaniana pp 5801–5806 DOI: 10.1021/jp9907950

Lewis Acidity of Boron Trihalides Hajime Hirao, Kiyoyuki Omoto, and Hiroshi Fujimoto pp 5807–5811 DOI: 10.1021/jp9908303

Electronic Structure and Properties of FeOn and FeOn- Clusters Gennady L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena pp 5812–5822 DOI: 10.1021/jp9909006

Basis Set, Level, and Continuum Solvation Effects on the Stability of a Synthetic Dipeptide:  PIDOTIMOD Giuliano Alagona, Caterina Ghio, and Vincenzo Villani pp 5823–5832 DOI: 10.1021/jp991063a

Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculations on the Internal Vibrations of Pyrimidine Amparo Navarro, Manuel Fernández-Gómez, Juan J. López-González, and M. Paz Fernández-LiencresE. Martínez-TorresJ. TomkinsonG. J. Kearley pp 5833–5840 DOI: 10.1021/jp991173h

Dependence of Molecular Hydrogen Formation in Water on Scavengers of the Precursor to the Hydrated Electron Barbara Pastina, Jay A. LaVerne, and S. M. Pimblott pp 5841–5846 DOI: 10.1021/jp991222q

Issue 30

Clustering of Acetic Acid by Association of Hydrogen-Bonded Dimers:  Spectroscopic Observation of Multicomponent (Ne)·(C6H6)·(CH3COOH)n Clusters I. N. Germanenko and M. S. El-Shall pp 5847–5851 DOI: 10.1021/jp991435f

Picosecond Infrared Spectroscopy of Electronically Excited trans-Stilbene in Solution in the Fingerprint Region Hiromi Okamoto pp 5852–5857 DOI: 10.1021/jp990585n

Investigations of Electronic Energy Transfer Dynamics in Multiporphyrin Arrays Pierre Brodard, Stephan Matzinger, and Eric VautheyOlivier Mongin, Cyril Papamicaël, and Albert Gossauer pp 5858–5870 DOI: 10.1021/jp9905631 Supporting Info

Trifluorocoumarino Cryptands as Photoprotonic Molecules:  Basic Features and Theoretical Considerations P. Buet, F. Kastenholz, and E. GrellG. Käb, A. Häfner, and F. W. Schneider pp 5871–5881 DOI: 10.1021/jp9910690

Transient Effect in Fluorescence Quenching by Electron Transfer. 4. Long-Range Electron Transfer in a Nonpolar Solvent Laure Burel, Mehran Mostafavi, Shigeo Murata, and M. Tachiya pp 5882–5888 DOI: 10.1021/jp991087h

Propyne Pyrolysis in a Flow Reactor:  An Experimental, RRKM, and Detailed Kinetic Modeling Study Scott G. Davis and Chung K. LawHai Wang pp 5889–5899 DOI: 10.1021/jp982762a

Raman Frequency Shifts for Ammonia Solid I Near the Melting Point H. Yurtseven pp 5900–5904 DOI: 10.1021/jp9901951

Structures and Binding Energies of Proton-Bound Pairs of HCN and CH3CN with NH3, H2O, HF, CH3NH2, CH3OH, and CH3F Paul M. Mayer pp 5905–5909 DOI: 10.1021/jp990205y

Electronic Spectroscopy of the Al−CH4/CD4 Complex Irina Gerasimov, Jie Lei, and Paul J. Dagdigian pp 5910–5917 DOI: 10.1021/jp991001k

Phenol−(Ethanol)1 Isomers Studied by Double-Resonance Spectroscopy and ab Initio Calculations D. Spangenberg, P. Imhof, W. Roth, Ch. Janzen, and K. Kleinermanns pp 5918–5924 DOI: 10.1021/jp9907490

Hydrodesulfurization of FeS+:  Predominance of Kinetic over Thermodynamic Control Susanne Bärsch, Ilona Kretzschmar, Detlef Schröder, and Helmut SchwarzP. B. Armentrout pp 5925–5934 DOI: 10.1021/jp990244+

Enhanced Reactivity of C70 in the Photochemical Reactions with NADH and NAD Dimer Analogues As Compared to C60 via Photoinduced Electron Transfer Shunichi Fukuzumi, Tomoyoshi Suenobu, Takeomi Hirasaka, Norio Sakurada, Ryuichi Arakawa, Mamoru Fujitsuka, and Osamu Ito pp 5935–5941 DOI: 10.1021/jp990825z

Rate Constants for CH3 + O2 → CH3O + O at High Temperature and Evidence for H2CO + O2 → HCO + HO2 J. V. Michael, S. S. Kumaran, and M.-C. Su pp 5942–5948 DOI: 10.1021/jp9909457

Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O S. M. Hwang, Si-Ok Ryu, and K. J. De WittM. J. Rabinowitz pp 5949–5958 DOI: 10.1021/jp990998o

Atmospheric Chemistry of 1,3-Dioxolane:  Kinetic, Mechanistic, and Modeling Study of OH Radical Initiated Oxidation C. G. Sauer, I. Barnes, K. H. Becker, and H. GeigerT. J. Wallington and L. K. ChristensenJ. Platz and O. J. Nielsen pp 5959–5966 DOI: 10.1021/jp991025r

Shock Tube Study of the Oxidation of C3F6 by N2O Robert G. Hynes, John C. Mackie, and Assaad R. Masri pp 5967–5977 DOI: 10.1021/jp991065v

Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters:  A Quantum Chemical Study Ramesh Ch. Deka, Rajappan Vetrivel, and Sourav Pal pp 5978–5982 DOI: 10.1021/jp984267k

Role of Standard Diffuse Functions for Computing Hyperfine Splitting Constants in Radical Anions Maurizio Guerra pp 5983–5988 DOI: 10.1021/jp990012a

A Theory for the Rate Constant of a Dissociative Proton-Coupled Electron-Transfer Reaction R. I. Cukier pp 5989–5995 DOI: 10.1021/jp990329a

Theoretical Study of the Ion−Molecule Reaction of the Vinyl Cation with Ethane Pablo Campomanes, Dimas Suárez, and Tomás L. Sordo pp 5996–6002 DOI: 10.1021/jp990608y

An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion S.-W. ChiuKai-Chung Lau and Wai-Kee Li pp 6003–6008 DOI: 10.1021/jp990702e

Theoretical Study of the Molecular Mechanism for the Oxygenation Chemistry in Rubisco M. Oliva, V. S. Safont, J. Andrés, and O. Tapia pp 6009–6016 DOI: 10.1021/jp9907342

Ab Initio Study on the Equilibrium Structure and XCN Bending Energy Levels of Halofulminates:  BrCNO Jacek Koput pp 6017–6022 DOI: 10.1021/jp9907591

Thiophosphoryl Complexes of Trivalent Lanthanide Cations:  Importance of Counterions and Stoichiometry for Binding Energies. A Theoretical Study Christian Boehme and Georges Wipff pp 6023–6029 DOI: 10.1021/jp990871z Supporting Info

Principal Energy Transfer Pathways in the Collision of N2O(0001) with Toluene-d8. A (WKB) Semiclassical Study H. K. Shin pp 6030–6035 DOI: 10.1021/jp9908799

Dynamics of Photon Phase and Information Entropy for a Two-State Molecular System Interacting with Amplitude- and Phase-Squeezed Fields Masayoshi Nakano and Kizashi Yamaguchi pp 6036–6048 DOI: 10.1021/jp991059z

Structure and Energetics of Hydrogen Bonded HOx−HNO3 Complexes Simone Aloisio and Joseph S. Francisco pp 6049–6053 DOI: 10.1021/jp9910789

A Topological Analysis of Electron Density in Cation−π Complexes E. Cubero, M. Orozco, and F. J. Luque p 6054 DOI: 10.1021/jp991792q

Issue 31

Announcement from the American Chemical Society Division of Physical Chemistry pp 14–15 DOI: 10.1021/jp992313q

Semiclassical Tunneling Rates from Ab Initio Molecular Dynamics M. Ben-Nun and Todd J. Martínez pp 6055–6059 DOI: 10.1021/jp990904a

Experimental Evidence for a Selection Rule of Intersystem Crossing to the Excited Quartet States:  Metallophthalocyanines Coordinated by 4-Amino-TEMPO Kazuyuki Ishii, Takeo Ishizaki, and Nagao Kobayashi pp 6060–6062 DOI: 10.1021/jp991293p

Ionization and Emission Spectra of the Photofragments of Allene Excited at 193 nm Jia-lin Chang, Gi-chen Tseng, Chi-Kung Ni, Jiahn-Dar Huang, and Yit-Tsong Chen pp 6063–6073 DOI: 10.1021/jp990045q

Structural Study of Aryl Selenides in Solution Based on 77Se NMR Chemical Shifts:  Application of the GIAO Magnetic Shielding Tensor of the 77Se Nucleus Warô Nakanishi and Satoko Hayashi pp 6074–6081 DOI: 10.1021/jp990158+

Singlet−Singlet and Triplet−Triplet Energy Transfer in Bichromophoric Peptides W. G. McGimpsey, L. Chen, R. Carraway, and W. N. Samaniego pp 6082–6090 DOI: 10.1021/jp9901592

The Mechanism of the Collision-Induced Enhancement of the a1Δg → X3Σg- and b1Σg+ → a1Δg Radiative Transitions of O2 Markus Hild and Reinhard Schmidt pp 6091–6096 DOI: 10.1021/jp9906942

Electron Transfer Reaction from Triplet 1,4-Dimethoxybenzene to Hydronium Ion in Aqueous Solution So Tajima, Seiji Tobita, and Haruo Shizuka pp 6097–6105 DOI: 10.1021/jp990743a

Photoelectron and Photofragment Velocity Imaging Following the Excitation of CH3I to the A-Band Using fs, ps, and ns Laser Pulses Peter C. Samartzis, Bernard L. G. Bakker, David H. Parker, and Theofanis N. Kitsopoulos pp 6106–6113 DOI: 10.1021/jp990750z

Dielectric Relaxation of H-Bonded Liquids. Mixtures of Ethanol and n-Hexanol at Different Compositions and Temperatures P. Petong, R. Pottel, and U. Kaatze pp 6114–6121 DOI: 10.1021/jp991046l

Chemical Hardness as a Possible Diagnostic of the Chaotic Dynamics of Rydberg Atoms in an External Field P. K. Chattaraj and S. Sengupta pp 6122–6126 DOI: 10.1021/jp990242p

Anomalous Intensities in Zero-Kinetic-Energy Spectra William A. ChupkaEdward R. Grant pp 6127–6133 DOI: 10.1021/jp990403p

Theoretical Studies of Structures and Ionization Threshold Energies of Water Cluster Complexes with a Group 1 Metal, M(H2O)n (M = Li and Na) Takeshi Tsurusawa and Suehiro Iwata pp 6134–6141 DOI: 10.1021/jp990621i

Conformational Stability from Temperature-Dependent FT-IR Spectra of Liquid Rare Gas Solutions, Barriers To Internal Rotation, Vibrational Assignment, and Ab Initio Calculations for 3-Chloropropene J. R. Durig and D. T. DurigB. J. van der Veken and W. A. Herrebout pp 6142–6150 DOI: 10.1021/jp990831v Supporting Info

Emission Spectroscopic Studies of Plasma-Induced NO Decomposition and Water Splitting Jian Luo, Steven L. Suib, Yuji Hayashi, and Hiroshige Matsumoto pp 6151–6161 DOI: 10.1021/jp990974h

Two-Color Resonant Four-Wave Mixing Spectra of the C2Σ+−X2Π(1−1) Band of CH in a Flame Xinghua Li, Awadhesh Kumar, Chih-Chang Hsiao, and Yuan-Pern Lee pp 6162–6166 DOI: 10.1021/jp991027b

An Experimental Study of the Low-Lying Electronic States of WO2 Gustavo E. Davico, Rebecca L. Schwartz, Tanya M. Ramond, and W. Carl Lineberger pp 6167–6172 DOI: 10.1021/jp9911752

Kinetic Studies of the Reactions of IO Radicals Determined by Cavity Ring-Down Spectroscopy Dean B. Atkinson and Jeffrey W. HudgensAndrew J. Orr-Ewing pp 6173–6180 DOI: 10.1021/jp9902497

Enhancement of Internal Signal Stochastic Resonance by Noise Modulation in the CSTR System Zhonghuai Hou and Houwen Xin pp 6181–6183 DOI: 10.1021/jp990575m

Transmission FT-IR and Knudsen Cell Study of the Heterogeneous Reactivity of Gaseous Nitrogen Dioxide on Mineral Oxide Particles G. M. Underwood, T. M. Miller, and V. H. Grassian pp 6184–6190 DOI: 10.1021/jp991586i

Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water Manuel Marquez, Frank Marí, and Carlos A. Gonzalez pp 6191–6199 DOI: 10.1021/jp983189y

Dimerization of Formamide in Gas Phase and Solution. An Ab Initio MC−MST Study Carles Colominas, F. Javier Luque, and Modesto Orozco pp 6200–6208 DOI: 10.1021/jp9908092 Supporting Info

Evidence for Electron Density Features That Accompany the Noble Gases Solidification Roland Boese, Dieter Bläser, and Oliver HeinemannYuri Abramov and Vladimir TsirelsonPeter Blaha and Karlheinz Schwarz pp 6209–6213 DOI: 10.1021/jp984452y

Investigations of the Chemical Bonding in the P4O6Sm (m = 0−4) Series by Combination of Experimental and Theoretical Vibrational Analysis A. R. S. Valentim, B. Engels, and S. D. Peyerimhoff pp 6214–6219 DOI: 10.1021/jp984338f

Singlet−Triplet Gap in α-n-Dehydrotoluene and Related Biradicals:  An ab Initio Configuration Interaction Study J. Cabrero, N. Ben-Amor, and R. Caballol pp 6220–6224 DOI: 10.1021/jp990123+

Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces? Yuri L. Volobuev, Michael D. Hack, and Donald G. Truhlar pp 6225–6233 DOI: 10.1021/jp9904163 Supporting Info

Quantum Chemical Study of the Bimolecular Complex of HONO Robert Wieczorek and Zdzislaw LatajkaJan Lundell pp 6234–6239 DOI: 10.1021/jp990610p

CCD Charge Density Study on Crystals with Large Unit Cell Parameters: The Case of Hexagonal l-Cystine S. Dahaoui, V. Pichon-Pesme, J. A. K. Howard, and C. Lecomte pp 6240–6250 DOI: 10.1021/jp990641k Supporting Info

DNA Mutations Induced by Proton and Charge Transfer in the Low-Lying Excited Singlet Electronic States of the DNA Base Pairs:  A Theoretical Insight Víctor Guallar, Abderrazzak Douhal, Miquel Moreno, and José M. Lluch pp 6251–6256 DOI: 10.1021/jp9908496 Supporting Info

Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation Shruti Maheshwari, Arindam Chowdhury, and Narayanasami SathyamurthyHirdyesh Mishra and H. B. TripathiManoranjan Panda and Jayaraman Chandrasekhar pp 6257–6262 DOI: 10.1021/jp9911999

A Series of Multicolor Electrochromic Ruthenium(II) Trisbipyridine Complexes:  Synthesis and Electrochemistry François Pichot, Jeffrey H. Beck, and C. Michael Elliott pp 6263–6267 DOI: 10.1021/jp991196w Supporting Info

Modeling Nucleobase Radicals in the Gas Phase. Experimental and Computational Study of 2-Hydroxypyridinium and 2-(1H)Pyridone Radicals Jill K. Wolken and František Turecek pp 6268–6281 DOI: 10.1021/jp991077g Supporting Info

Density Functional Theory Analysis of Electronic Structure Variations across the Orthoquinone/Semiquinone/Catechol Redox Series Daniel E. Wheeler, Jorge H. Rodriguez, and James K. McCusker p 6282 DOI: 10.1021/jp9920390

Issue 32

A Structural Basis for Long-Range Coupling in Azurins from Resonance Raman Spectroscopy M. Adam Webb and Glen R. Loppnow pp 6283–6287 DOI: 10.1021/jp991434n

Matrix Effect on Hydrogen Atom Tunneling from Alkane to Free Deuterium Atoms in Cryogenic Solid Tsuneki Ichikawa, Koh-ichi Kagei, Hiroto Tachikawa, and Yoshinobu Ishitani pp 6288–6294 DOI: 10.1021/jp990736m

Photoisomerization of Azobenzenecarboxylic Acids and Their Potassium Salts:  Evidence of Structural Volume Changes Associated with Hydrogen Bond Formation Miguel A. Rodríguez and Silvia E. Braslavsky pp 6295–6300 DOI: 10.1021/jp990812l

Quantum Control of NaI Predissociation in Subpicosecond and Several-Picosecond Time Regimes K. Hoki, Y. Ohtsuki, H. Kono, and Y. Fujimura pp 6301–6308 DOI: 10.1021/jp990894d

Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2 Michael D. Hack, Ahren W. Jasper, Yuri L. Volobuev, David W. Schwenke, and Donald G. Truhlar pp 6309–6326 DOI: 10.1021/jp9912049

Two-Photon Spectroscopy of the Acetaldehyde−Ar Complex Y. Kim, J. Fleniken, and H. Meyer pp 6327–6334 DOI: 10.1021/jp9906233

Solvatochromic Shifts Reconsidered:  Field-Induced Mixing in the Nonlinear Region and Application to Indole John R. Lombardi pp 6335–6338 DOI: 10.1021/jp9907443

Is There Any Effect of Solution Microstructure on the Solvated Electron Absorption Spectrum in LiCl/H2O Solutions? A. N. Asaad, N. Chandrasekhar, A. W. Nashed, and P. Krebs pp 6339–6343 DOI: 10.1021/jp990863i

The OCS Trimer:  Isotopic Studies, Structure, and Dipole Moment Rebecca A. Peebles and Robert L. Kuczkowski pp 6344–6350 DOI: 10.1021/jp9912556

Electron Spin Resonance and Molecular Oribtal Study of One-Electron-Reduced O,O‘-Diphenylenehalonium Cations:  First Evidence for a Diaryliodine Radical, Ar2I• or Simply a New σ*-Radical? Yurii V. Razskazovskii, Michael J. Raiti, and Michael D. Sevilla pp 6351–6359 DOI: 10.1021/jp991263m

Fast-Flow Study of the CH + CH Reaction Products A. Bergeat, T. Calvo, G. Dorthe, and J.-C. Loison pp 6360–6365 DOI: 10.1021/jp984311w

On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar S. P. J. Rodrigues and A. J. C. Varandas pp 6366–6372 DOI: 10.1021/jp9906076

Gas-Phase Coordination of Mg+, (c-C5H5)Mg+, and (c-C5H5)2Mg+ with Small Inorganic Ligands Rebecca K. Milburn, Vladimir Baranov, Alan C. Hopkinson, and Diethard K. Bohme pp 6373–6382 DOI: 10.1021/jp9908505

Sum Frequency Generation of O−H Vibrations on the Surface of H2O/HNO3 Solutions and Liquid HNO3 Cheryl Schnitzer, Steve Baldelli, D. J. Campbell, and Mary Jane Shultz pp 6383–6386 DOI: 10.1021/jp9908956

Theoretical C−H Bond Dissociation Enthalpies for CH3Br and CH2ClBr J. Espinosa-GarcíaS. Dóbé pp 6387–6393 DOI: 10.1021/jp9834614

Hydrogen Bond versus Anti-Hydrogen Bond:  A Comparative Analysis Based on the Electron Density Topology E. Cubero, M. Orozco, P. Hobza, and F. J. Luque pp 6394–6401 DOI: 10.1021/jp990258f Supporting Info

Direct Dynamics Study on the Hydrogen Abstraction Reaction PH3 + H → PH2 + H2 Xin Yu, Shen-Min Li, Jing-Yao Liu, Zhen-Feng Xu, Ze-Sheng Li, and Chia-Chung Sun pp 6402–6405 DOI: 10.1021/jp990367u

Inter-Ring Torsions in N-Phenylmaleimide and Its o-Halo Derivatives:  An Experimental and Computational Study Christopher W. Miller and Charles E. HoyleEdward J. Valente and David H. MagersE. Sonny Jönsson pp 6406–6412 DOI: 10.1021/jp9905474 Supporting Info

Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds David Feller and David A. Dixon pp 6413–6419 DOI: 10.1021/jp990596g

Vibrational Assignment and Dipole Moment Derivatives of Liquid Bromobenzene at 25 °C C. Dale Keefe, Leslie A. Donovan, and Stephen D. Fleet pp 6420–6428 DOI: 10.1021/jp990902q

Accurate Indium Bond Energies Charles W. Bauschlicher, Jr. pp 6429–6432 DOI: 10.1021/jp990967t

Ab Initio Study of Substitution Effect and Catalytic Effect of Intramolecular Hydrogen Transfer of N-Substituted Formamides Jin-Xiang Guo and Jia-Jen Ho pp 6433–6441 DOI: 10.1021/jp991026j

Structures and Photoelectron Spectroscopies of Si2C2- Studied with ab Initio Multicanonical Monte Carlo Simulation Pradipta Bandyopadhyay, Seiichiro Ten-no, and Suehiro Iwata pp 6442–6447 DOI: 10.1021/jp991004x

A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures Irene Nobeli and Sarah L. Price pp 6448–6457 DOI: 10.1021/jp9910643

Hyperconjugative Effects in Carbenium and Silicenium Ions Harold Basch, Tova Hoz, and Shmaryahu Hoz pp 6458–6467 DOI: 10.1021/jp991083c

Ab Initio Study of Interactions in Hydrazine Clusters of One To Four Molecules:  Cooperativity in the Interaction Enrique M. Cabaleiro-Lago and Miguel A. Ríos pp 6468–6474 DOI: 10.1021/jp9913564

Theoretical Study of Boron−Ammonia Reactions Zhi-Xiang Wang, Ming-Bao Huang, and Paul von Ragué Schleyer pp 6475–6484 DOI: 10.1021/jp991546e

Model of Noncritical Concentration Fluctuations in Binary Liquids. Verification by Ultrasonic Spectrometry of Aqueous Systems and Evidence of Hydrophobic Effects A. Rupprecht and U. Kaatze pp 6485–6491 DOI: 10.1021/jp9908810

Proton Affinities of Primary Alkanols:  An Appraisal of the Kinetic Method John L. Holmes, Christine Aubry, and Paul M. Mayer p 6492 DOI: 10.1021/jp9919617

Issue 33

Photoexcitation, Ionization, and Dissociation of Molecules Using Intense Near-Infrared Radiation of Femtosecond Duration Robert J. Levis and Merrick J. DeWitt pp 6493–6507 DOI: 10.1021/jp984543v

Diffusion and Structure in Water−Alcohol Mixtures:  Water + tert-Butyl Alcohol (2-Methyl-2-Propanol) Kenneth R. Harris and Paula J. Newitt pp 6508–6513 DOI: 10.1021/jp990659v Supporting Info

Reduction of NO with CH4 Effected by Copper Oxide Clusters in the Channels of ZSM-5 Y.-J. Huang and H. Paul Wang pp 6514–6516 DOI: 10.1021/jp9906177

Electronic Energy Transfer in Multichromophoric Arrays. A Sequential and Superexchange Dynamics Study Edwin K. L. Yeow, David J. Haines, and Kenneth P. GhigginoMichael N. Paddon-Row pp 6517–6524 DOI: 10.1021/jp991113b

Reactions of Laser-Ablated Y and La Atoms, Cations and Electrons with O2. Infrared Spectra and Density Functional Calculations of the MO, MO+, MO2, MO2+, and MO2- Species in Solid Argon Lester Andrews, Mingfei Zhou, and George V. ChertihinCharles W. Bauschlicher, Jr. pp 6525–6532 DOI: 10.1021/jp991024z

Magnetic Circular Dichroism of C60+ and C60- Radicals in Argon Matrixes Vaughan S. Langford and Bryce E. Williamson pp 6533–6539 DOI: 10.1021/jp991393v

Production of HCl in the OH + ClO Reaction:  Laboratory Measurements and Statistical Rate Theory Calculations Jennifer B. Lipson, Thomas W. Beiderhase, Luisa T. Molina, and Mario J. MolinaMatthias Olzmann pp 6540–6551 DOI: 10.1021/jp9847787

Dissociative Recombination of H3O+ Anthony E. Ketvirtis and Jack Simons pp 6552–6563 DOI: 10.1021/jp991143e

Transition Scenarios during the Evolution of the Belousov−Zhabotinsky Reaction in an Unstirred Batch Reactor Mauro Rustici, Carlo Caravati, Enrico Petretto, Mario Branca, and Nadia Marchettini pp 6564–6570 DOI: 10.1021/jp9902708

Transients of the Oxidation of Pyrimidines with SO4•-: Structure and Reactivity of the Resulting Radicals R. Lomoth, S. Naumov, and O. Brede pp 6571–6579 DOI: 10.1021/jp990777i

Measurements of Primary Radical Concentrations Generated by Pulsed Laser Photolysis Using Fluorescence Detection Graeme Moad, Devon A. Shipp, Trevor A. Smith, and David H. Solomon pp 6580–6586 DOI: 10.1021/jp990892t

Peroxynitrous Acid Decomposes via Homolysis:  Evidence from High-Pressure Pulse Radiolysis Sara Goldstein, Dan Meyerstein, Rudi van Eldik, and Gidon Czapski pp 6587–6590 DOI: 10.1021/jp991021m

Laser Flash Photolysis Investigation of the Triplet−Triplet Annihilation of Anthracene in Supercritical Water Mary J. Kremer, Karen A. Connery, Matthew M. DiPippo, Junbo Feng, John E. Chateauneuf, and Joan F. Brennecke pp 6591–6598 DOI: 10.1021/jp991097i

Determination of the Structure of the 1,2,4,7-anti-Tetramethyl-2-norbornyl Cation:  An AIM Study Heidi M. Muchall and Nick H. Werstiuk pp 6599–6602 DOI: 10.1021/jp9912298

Structural and Conformational Dependence of Optical Rotation Angles Rama K. Kondru, Peter Wipf, and David N. Beratan pp 6603–6611 DOI: 10.1021/jp990697e

Energy Increment Method Based on Quantum Chemical Results:  A General Recipe for Approximative Prediction of Isomerization and Tautomerization Energies of Pyrimidine and Purine Nucleic Acid Bases and Related Compounds Tae-Kyu Ha, Hans-J. Keller, Rok Gunde, and Hans-H. Gunthard pp 6612–6623 DOI: 10.1021/jp984564p

A Gaussian-2 Quantum Chemical Study of CHNO:  Isomerization and Molecular Dissociation Reactions Warwick A. Shapley and George B. Bacskay pp 6624–6631 DOI: 10.1021/jp990294e

The Role of a Short and Strong Hydrogen Bond on the Double Proton Transfer in the Formamidine−Formic Acid Complex:  Theoretical Studies in the Gas Phase and in Solution Yongho Kim, Sangbae Lim, and Yangsoo Kim pp 6632–6637 DOI: 10.1021/jp990398p

Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X = F, Cl, Br, I):  Ab Initio Studies Hyotcherl Ihee, Ahmed H. Zewail, and William A. Goddard III pp 6638–6649 DOI: 10.1021/jp990867n

Density Functional Calculations of Hyperfine Coupling Constants in Alanine-Derived Radicals Philippe Lahorte, Frank De Proft, Gauthier Vanhaelewyn, Bert Masschaele, Peter Cauwels, Freddy Callens, Paul Geerlings, and Wim Mondelaers pp 6650–6657 DOI: 10.1021/jp990942u Supporting Info

S1−S0 Internal Conversion in Ketene. 1. The Role of Conical Intersections David R. Yarkony pp 6658–6668 DOI: 10.1021/jp9910136

Aromatic Character of [n]Helicenes and [n]Phenacenes Jerome M. Schulman and Raymond L. Disch pp 6669–6672 DOI: 10.1021/jp9910587

Ab Initio Study of the Reaction of NO3 with the OH Radical Luminita C. Jitariu and David M. Hirst pp 6673–6677 DOI: 10.1021/jp991709z

Spatial and Electronic Structure of Highly Basic Organic Molecules:  Cyclopropeneimines and Some Related Systems Zvonimir B. Maksić,, and Borislav Kovaević pp 6678–6684 DOI: 10.1021/jp990511b

Issue 34

Pressure Effect on Hydrophobic Hydration:  Rotational Dynamics of Benzene Chihiro Wakai, Nobuyuki Matubayasi, and Masaru Nakahara pp 6685–6690 DOI: 10.1021/jp990044y

Distributions of Site-Hopping Geometries and Rates for Benzene Adsorbed on Ag−Y Zeolite A. Gédéon, D. E. Favre, D. Reichert, J. MacNeil, and B. F. Chmelka pp 6691–6703 DOI: 10.1021/jp990953n

Intramolecular Energy Transfer in a Covalently Linked Copper(II) Porphyrin−Free Base Porphyrin Dimer:  Novel Spin Polarization in the Energy Acceptor Motoko Asano-Someda, Art van der Est, Uwe Krüger, Dietmar Stehlik, Youkoh Kaizu, and Haim Levanon pp 6704–6714 DOI: 10.1021/jp9912096

On the J-Shift Approximation in Quantum Reaction Dynamics Katsuyuki Nobusada and Hiroki Nakamura pp 6715–6720 DOI: 10.1021/jp9914469

Matrix Isolation and ab Initio Study of the Reactions of Magnesium Atoms and Clusters with CO2, C2H4, and CO2/C2H4 Mixtures:  Formation of Cyclic Complexes Victor N. Solov'ev, Evgenii V. Polikarpov, Aleksandr V. Nemukhin, and Gleb B. Sergeev pp 6721–6725 DOI: 10.1021/jp991309b

Vibrational Spectroscopy of the Three Isomers of 1,4-Difluorobutadiene Norman C. Craig, Christopher F. Neese, Tuan N. Nguyen, Catherine M. Oertel, and Laura PedrazaAnne M. Chaka pp 6726–6739 DOI: 10.1021/jp9913721 Supporting Info

Nanochemistry:  Iron Cluster Reactions with Methyl Iodide B. E. McCarter, S. Bililign, C. S. Feigerle, and John C. Miller pp 6740–6745 DOI: 10.1021/jp991380h

Two-Dimensional Penning Ionization Electron Spectroscopy of NNO, HCNO, and HNNN:  Electronic Structure and the Interaction Potential with He*(23S) Metastable and Li(22S) Ground State Atoms Tibor Pasinszki, Naoki Kishimoto, and Koichi Ohno pp 6746–6756 DOI: 10.1021/jp991394n

Effect of Oxygen on the Belousov−Zhabotinsky Reaction at Low Cerium Concentrations Anca-Maria Petrascu and Michel H. J. KochHorst-Dieter Försterling pp 6757–6765 DOI: 10.1021/jp9905272

Direct Kinetics Study of the Reaction of Peroxyacetyl Radical with NO between 218 and 370 K Tamar Moise, Wolfgang Denzer, and Yinon Rudich pp 6766–6771 DOI: 10.1021/jp990876w

Theoretical Study on Spectroscopic Properties of Positive, Neutral, and Negative Species of BCl2 and AlCl2:  The Stability of the Negative Species Kyoung K. Baeck and Heechol ChoiSuehiro Iwata pp 6772–6777 DOI: 10.1021/jp991072j

How Rapidly Does the SH Radical React with N2O? Scott C. Herndon, Karl D. Froyd, Edward R. Lovejoy, and A. R. Ravishankara pp 6778–6785 DOI: 10.1021/jp9911853

Structure of the Sulfuric Acid−Ammonia System and the Effect of Water Molecules in the Gas Phase Laura J. Larson, Aaron Largent and Fu-Ming Tao pp 6786–6792 DOI: 10.1021/jp991529p

Molecular Electrostatic Potential as Reactivity Index in Hydrogen Bonding:  Ab Initio Molecular Orbital Study of Complexes of Nitrile and Carbonyl Compounds with Hydrogen Fluoride Boris Galabov and Petia Bobadova-Parvanova pp 6793–6799 DOI: 10.1021/jp984313g

A Theoretical Investigation of the Torsional Potential in 3,3‘-Dimethyl-2,2‘-bithiophene and 3,4‘-Dimethyl-2,2‘-bithiophene:  A Comparison between HF, MP2, and DFT Theory Alessandro Bongini and Andrea Bottoni pp 6800–6804 DOI: 10.1021/jp990319+

Electron Tunneling: A Scattering Problem and a Chemical Approach. Interpretation of STM O2 Image V. Robert pp 6805–6810 DOI: 10.1021/jp990488u

Hydrogen Bonding in Water Clusters:  Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory Anne Milet and Robert MoszynskiPaul E. S. Wormer and Ad van der Avoird pp 6811–6819 DOI: 10.1021/jp990773d

Anionic 5-endo-trig Cyclization of Terminally Difluorinated Homoallylic Alkoxides Takashi Yamazaki, Shuichi Hiraoka, Johei Sakamoto, and Tomoya Kitazume pp 6820–6824 DOI: 10.1021/jp9907948 Supporting Info

Density Functional Study of Tetra-Atomic Clusters and Complexes of the Group 16 Elements:  Trends in Structure and Bonding Galina Orlova and John D. Goddard pp 6825–6834 DOI: 10.1021/jp990848d

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10 S. J. A. van Gisbergen, J. A. Groeneveld, A. Rosa, J. G. Snijders, and E. J. Baerends pp 6835–6844 DOI: 10.1021/jp991060y

Theoretical Study of Aluminum and Gallium Atom Complexes with CO2, CS2, and COS Jarosław Panek and Zdzisław Latajka pp 6845–6850 DOI: 10.1021/jp9912657

Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Promazine Duohai Pan, Lian C. T. Shoute, and David Lee Phillips pp 6851–6861 DOI: 10.1021/jp991342y

Ab Initio Study of the Hydrolysis Reactions of Neutral and Anionic Mg−Pyrophosphate Complexes in the Gas Phase Humberto Saint-Martin and Luis E. Vicent pp 6862–6872 DOI: 10.1021/jp9915782 Supporting Info

Ionization Dynamics of the Benzene−HF Complex:  A Direct ab Initio Dynamics Study Hiroto Tachikawa pp 6873–6879 DOI: 10.1021/jp991605o

Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion Zhiyong Zhang and Russell M. Pitzer pp 6880–6886 DOI: 10.1021/jp991867q

Issue 35

Dissociative Electron Attachment during the Laser Desorption of Anthracene Picrate Steven M. Hankin and Phillip John pp 6887–6890 DOI: 10.1021/jp991702h

Resonance Raman Intensity Analysis of Vibrational and Solvent Reorganization in Photoinduced Charge Transfer Anne Myers Kelley pp 6891–6903 DOI: 10.1021/jp991530o

The Competitive Effect of Intramolecular Charge Transfer on the Photochromism of Spiro[cyclohexadiene-indolines] Studied by ps-Spectroscopy T. Häupl, T. Zimmermann, R. Hermann, and O. Brede pp 6904–6910 DOI: 10.1021/jp990958k

Competitive Threshold Collision-Induced Dissociation:  Gas-Phase Acidities and Bond Dissociation Energies for a Series of Alcohols Vincent F. DeTuri and Kent M. Ervin pp 6911–6920 DOI: 10.1021/jp991459m

Product Branching Fractions and Kinetic Isotope Effects for the Reactions of OH and OD Radicals with CH3SH and CH3SD N. I. Butkovskaya and D. W. Setser pp 6921–6929 DOI: 10.1021/jp9914828

Third-Order Nonlinear Optical Properties of Sulfur-Rich Compounds Jonathan G. Breitzer, Dana D. Dlott, Lawrence K. Iwaki, Sean M. Kirkpatrick, and Thomas B. Rauchfuss pp 6930–6937 DOI: 10.1021/jp990137f

Molecular and Supramolecular Structures of N-Phenyl Formamide and its Hydrated Clusters John A. Dickinson, Matthew R. Hockridge, Evan G. Robertson, and John P. Simons pp 6938–6949 DOI: 10.1021/jp991254d

Multiply Charged Intact Ions of Polyatomic Cyclic Molecules Generated by a Strong Laser Field C. Kosmidis, P. Tzallas, K. W. D. Ledingham, T. McCanny, R. P. Singhal, P. F. Taday, and A. J. Langley pp 6950–6955 DOI: 10.1021/jp990692h

Infrared Spectra and Density Functional Calculations of RuCO+, OsCO+, Ru(CO)x, Os(CO)x, Ru(CO)x- and Os(CO)x- (x = 1−4) in Solid Neon Mingfei Zhou and Lester Andrews pp 6956–6968 DOI: 10.1021/jp990846t

ESR Signal in Azafullerene (C59N)2 Induced by Thermal Homolysis Ferenc Simon, Denis Aron, Nikos Tagmatarchis, Slaven Garaj, Laszlo Forro, and Kosmas Prassides pp 6969–6971 DOI: 10.1021/jp9912915

Characterization of the Reaction Products of Laser-Ablated Late Lanthanide Metal Atoms with Molecular Oxygen:  Infrared Spectra of LnO, LnO+, LnO-, LnO2, LnO2-, LnO3-, and (LnO)2 in Solid Argon Stephen P. Willson and Lester Andrews pp 6972–6983 DOI: 10.1021/jp991338m

Photochemistry of “Super”-Photoacids. Solvent Effects Kyril M. Solntsev and Dan HuppertNoam Agmon pp 6984–6997 DOI: 10.1021/jp9902295

14N/15N and 12C/13C Equilibrium Isotope Effects on the Electron-Transfer Reaction between N-Methylphenothiazine and Its Radical Cation Jianming Lü, Yadong Chen, Xiaoling Wen, Long-Min Wu, Xueqing Jia, You-Cheng Liu, and Zhong-Li Liu pp 6998–7007 DOI: 10.1021/jp990528u

Intramolecular Solvation of Carboxylate Anions in the Gas Phase K. Norrman and T. B. McMahon pp 7008–7016 DOI: 10.1021/jp9908202 Supporting Info

Kinetic Study of OH + OH and OD + OD Reactions Y. Bedjanian, G. Le Bras, and G. Poulet pp 7017–7025 DOI: 10.1021/jp991146r

Reactions of N(22D) with CH3OH and Its Isotopomers Hironobu Umemoto, Koichi Kongo, Shigenobu Inaba, and Yasuyuki SonodaToshiyuki Takayanagi and Yuzuru Kurosaki pp 7026–7031 DOI: 10.1021/jp991156s

Static and Time-Resolved Spectroscopic Studies of Low-Symmetry Ru(II) Polypyridyl Complexes Aimee E. Curtright and James K. McCusker pp 7032–7041 DOI: 10.1021/jp9919415 Supporting Info

Molecular Orbital Study of Crystalline p-Benzoquinone Gloria I. Cárdenas-Jirón, Artëm Masunov, and J. J. Dannenberg pp 7042–7046 DOI: 10.1021/jp990032c

An Extension of the Marcus Equation for Atom Transfer Reactions Paul Blowers and Richard I. Masel pp 7047–7054 DOI: 10.1021/jp990039u Supporting Info

Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations. 1. Enthalpies of Formation of Ethers and Alcohols DeLos F. DeTar pp 7055–7068 DOI: 10.1021/jp990705r Supporting Info

A Generalized Resonance Model for Substituted 1,4-Benzoquinones Marco Nonella pp 7069–7075 DOI: 10.1021/jp9907847

Theoretical Investigation and Molecular Design of Some Azulene Derivatives with Large Hyperpolarizabilities Peng Wang, Peiwang Zhu, and Cheng YeAlfred E. Asato and Robert S. H. Liu pp 7076–7082 DOI: 10.1021/jp990903i

Are Hydrogen Bonds Covalent or Electrostatic? A Molecular Orbital Comparison of Molecules in Electric Fields and H-Bonding Environments J. J. Dannenberg, Laury Haskamp, and Artëm Masunov pp 7083–7086 DOI: 10.1021/jp991010t

Protonation and Deprotonation Effects on the Chemistry of the Third-Row Elements:  Homolytic versus Heterolytic Cleavage Susan L. Boyd and Russell J. Boyd pp 7087–7093 DOI: 10.1021/jp991096q

Quantum Chemical Studies on the Thermochemistry of Alkyl and Peroxyl Radicals Tore Brinck, Hau-Nan Lee, and Mats Jonsson pp 7094–7104 DOI: 10.1021/jp991191z

Structure−Property Correlation on Second Hyperpolarizabilities of Symmetric One-Center and Three-Center Radicals Satoru Yamada, Masayoshi Nakano, and Kizashi Yamaguchi pp 7105–7115 DOI: 10.1021/jp9913158

Proton−Water Charge-Transfer Processes:  Follow-Up Study Using Configuration Interaction Calculations F. Di GiacomoF. A. GianturcoE. E. NikitinF. Schneider pp 7116–7126 DOI: 10.1021/jp991313n

Hydrogen Migration in the Phenylethen-2-yl Radical Nigel W. Moriarty, Nancy J. Brown, and Michael Frenklach pp 7127–7135 DOI: 10.1021/jp991481f

Thermochemistry of Gas-Phase Molecular Complexes of Fluorobenzene and Toluene with Oxygen Juan J. Casero and Jeffrey A. Joens pp 7136–7138 DOI: 10.1021/jp9908348

Issue 36

Photorearrangement in a Semiquinone to Yield an Unusual 1,3-Carbon/Carbon Interaction and Spin Delocalization Yong Seol Kim and Cheryl D. Stevenson pp 7139–7141 DOI: 10.1021/jp9912408

Collisions and Chemistry of Super-Excited Molecules:  Experiments Using the PUMP−DUMP−PROBE Technique Marcel DrabbelsAlec M. Wodtke pp 7142–7154 DOI: 10.1021/jp990972x

Triplet Properties and Photoinduced Electron-Transfer Reactions of C120, the [2+2] Dimer of Fullerene C60 Mamoru Fujitsuka, Chuping Luo, and Osamu ItoYasujiro Murata and Koichi Komatsu pp 7155–7160 DOI: 10.1021/jp990634w

Superexchange and Dipole−Dipole Energy Transfer from the [Cr(ox)3]3- of 3D Oxalate Networks to Encapsulated [Cr(bpy)3]3+ Vaughan S. Langford, Marianne E. von Arx, and Andreas Hauser pp 7161–7169 DOI: 10.1021/jp9911301

Penning Ionization of NCCN by Experiment and Theory:  A Two-Dimensional Penning Ionization Electron Spectroscopic and Quantum Chemical Study Tibor Pasinszki, Naoki Kishimoto, Tetsuji Ogawa, and Koichi Ohno pp 7170–7178 DOI: 10.1021/jp991049y

Influence of Large Magnetic Fields on Fluorescence of Gaseous CS2 Excited through Several V Bands Wade N. Sisk, Nilmoni Sarkar, Shigeru Ikeda, and Hisaharu Hayashi pp 7179–7185 DOI: 10.1021/jp991302u

Observation of Hydrogen-Bonded Rotational Isomers of the Resorcinol·Water Complex Wolf D. Geppert, Caroline E. H. Dessent, Susanne Ullrich, and Klaus Müller-Dethlefs pp 7186–7191 DOI: 10.1021/jp991584y

An Efficient Chemical Kinetics Solver Using High Dimensional Model Representation Jeffrey A. Shorter and Precila C. IpHerschel A. Rabitz pp 7192–7198 DOI: 10.1021/jp9843398

Kinetics and Products of the Reactions BrO + DMS and Br + DMS at 298 K Trevor Ingham, Dieter Bauer, Rolf Sander, Paul J. Crutzen, and John N. Crowley pp 7199–7209 DOI: 10.1021/jp9905979

Monitoring Reaction Kinetics in Solution by Continuous-Flow Methods:  The Effects of Convection and Molecular Diffusion under Laminar Flow Conditions Lars Konermann pp 7210–7216 DOI: 10.1021/jp9908350

Heterogeneous Reaction of NO2:  Characterization of Gas-Phase and Adsorbed Products from the Reaction, 2NO2(g) + H2O(a) → HONO(g) + HNO3(a) on Hydrated Silica Particles A. L. Goodman, G. M. Underwood, and V. H. Grassian pp 7217–7223 DOI: 10.1021/jp9910688

Kinetic Role of CO2 Escape in the Oscillatory H2O2−HSO3-−HCO3- Flow System Gyula RábaiNoriaki Okazaki and Ichiro Hanazaki pp 7224–7229 DOI: 10.1021/jp9911245

Triplet-State Properties and Singlet Oxygen Generation in a Homologous Series of Functionalized Fullerene Derivatives Ferran Prat, Robert Stackow, Robert Bernstein, Wenyuan Qian, Yves Rubin, and Christopher S. Foote pp 7230–7235 DOI: 10.1021/jp991237o

On the Mechanism of Alcohol-Catalyzed Excited-State Intramolecular Proton Transfer in Cationic Benzimidazoles M. Carmen Ríos Rodríguez, J. Carlos Penedo, Robert J. Willemse, Manuel Mosquera, and Flor Rodríguez-Prieto pp 7236–7243 DOI: 10.1021/jp991375d Supporting Info

Singlet Oxygen Involvement in the Photochemical Reaction of C60 and Amines. Synthesis of an Alkyne-Containing Fullerene Robert Bernstein and Christopher S. Foote pp 7244–7247 DOI: 10.1021/jp991534t Supporting Info

Wavelength-Dependent Photolysis of i-Pentanal and t-Pentanal from 280 to 330 nm Lei Zhu, Thomas Cronin, and Amarjit Narang pp 7248–7253 DOI: 10.1021/jp991540p

Gas-Phase Ni+(2D5/2) + n-C4H10 Reaction Dynamics in Real Time:  Experiment and Statistical Modeling Based on Density Functional Theory Margareta BlombergSung Soo Yi, Robert J. Noll, and James C. Weisshaar pp 7254–7267 DOI: 10.1021/jp991561j

Chaotic pH Oscillations in the Hydrogen Peroxide−Thiosulfate−Sulfite Flow System Gyula RábaiIchiro Hanazaki pp 7268–7273 DOI: 10.1021/jp991600r

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O2 Mark L. Campbell pp 7274–7279 DOI: 10.1021/jp991647c

Photochemical Reaction of Ozone and Dimethylacetylene:  An Infrared Matrix Isolation and ab Initio Investigation James K. Parker and Steven R. Davis pp 7280–7286 DOI: 10.1021/jp991880a

Projected Unrestricted Hartree−Fock Calculations within the Intermediate Neglect of Differential Overlap Model Marshall G. Cory and Michael Zerner pp 7287–7293 DOI: 10.1021/jp9847336

The Singlet−Triplet Absorption and Photodissociation of the HOCl, HOBr, and HOI Molecules Calculated by the MCSCF Quadratic Response Method Boris F. Minaev pp 7294–7309 DOI: 10.1021/jp990203d

Exploration of the Mechanism of the Hydrolysis of Chlorine Nitrate in Small Water Clusters Using Electronic Structure Methods Jonathan P. McNamara and Ian H. Hillier pp 7310–7321 DOI: 10.1021/jp991137i

Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents Robert Bukowski and Krzysztof SzalewiczCary F. Chabalowski pp 7322–7340 DOI: 10.1021/jp991212p Supporting Info

First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal Irmgard Frank, Dominik Marx, and Michele Parrinello pp 7341–7344 DOI: 10.1021/jp991238g

Multidimensional Configuration-Space Models of the Electronic Factor in Electron Transfer by Superexchange:  Implications for Models of Biological Electron Transfer M. C. Wells and R. R. Lucchese pp 7345–7356 DOI: 10.1021/jp9913620

A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy Paul R. Rablen, Shoshannah A. Pearlman, and John Finkbiner pp 7357–7363 DOI: 10.1021/jp9916889 Supporting Info

Beryllium-9 NMR Study of Solid Bis(2,4-pentanedionato-O,O‘)beryllium and Theoretical Studies of 9Be Electric Field Gradient and Chemical Shielding Tensors. First Evidence for Anisotropic Beryllium Shielding David L. Bryce and Roderick E. Wasylishen pp 7364–7372 DOI: 10.1021/jp9918003

Thermodynamic Properties ΔHf°298, S°298, and Cp(T) for 2-Fluoro-2-Methylpropane, ΔHf°298 of Fluorinated Ethanes, and Group Additivity for Fluoroalkanes Takahiro Yamada and Joseph W. Bozzelli pp 7373–7379 DOI: 10.1021/jp9919516 Supporting Info

Self-Recombination Rate Constants for 2-Propanol and tert-Butyl Alcohol Radicals in Water. Stephen P. Mezyk and Keith P. Madden p 7380 DOI: 10.1021/jp992532b

Issue 37

Extended Diaryl Diselenide Radical Cations in Pentasil Zeolite Studied by EPR and Diffuse Reflectance Optical Spectroscopy Prasad S. Lakkaraju, Kui Shen, Heinz D. Roth, and Hermenegildo García pp 7381–7384 DOI: 10.1021/jp991571k

Generation, Stability, and Reactivity of Small, Multiply Charged Ions in the Gas Phase Detlef Schröder and Helmut Schwarz pp 7385–7394 DOI: 10.1021/jp991332x

Rapid Vibrational Quenching of CO(V) by H2O and C2H2 Baoshan Wang and Yueshu GuFanao Kong pp 7395–7400 DOI: 10.1021/jp984616a

Optical Heterodyne Detected Transient Grating for the Separations of Phase and Amplitude Gratings and of Different Chemical Species Masahide Terazima pp 7401–7407 DOI: 10.1021/jp990676k

Femtosecond Dynamics of Pyridine in the Condensed Phase:  Valence Isomerization by Conical Intersections Mirianas Chachisvilis and Ahmed H. Zewail pp 7408–7418 DOI: 10.1021/jp991821x

Femtosecond Dynamics of Double Proton Transfer in a Model DNA Base Pair:  7-Azaindole Dimers in the Condensed Phase T. Fiebig, M. Chachisvilis, M. Manger, and A. H. ZewailA. Douhal, I. Garcia-Ochoa, and A. de La Hoz Ayuso pp 7419–7431 DOI: 10.1021/jp991822p

Vibronic Relaxation among the Clements Bands of SO2 from the E-Band Excitation S. C. Bae, H. S. Son, G. H. Kim, and J. K. Ku pp 7432–7436 DOI: 10.1021/jp990390f

Density Functional Theory Studies on Vibrational Spectra of Si2H5X (X = F, Cl, Br) and Their Isotopomers Daiqian Xie, Xuejun Xu, Ying Xue, and Guosen Yan pp 7437–7444 DOI: 10.1021/jp991525k

Partially Formed Bonds In HCN−SO3 and CH3CN−SO3:  A Comparison between Donor−Acceptor Complexes of SO3 and BF3 W. A. Burns, J. A. Phillips, M. Canagaratna, H. Goodfriend, and K. R. Leopold pp 7445–7453 DOI: 10.1021/jp991646k

Quenching of Singlet Oxygen by Trolox C, Ascorbate, and Amino Acids:  Effects of pH and Temperature Roger H. Bisby and Christopher G. MorganIan Hamblett and Anthony A. Gorman pp 7454–7459 DOI: 10.1021/jp990838c

Kinetics of the Cl(2PJ) + CH4 Reaction:  Effects of Secondary Chemistry below 300 K J. J. Wang and Leon F. Keyser pp 7460–7469 DOI: 10.1021/jp9913259

Gas Phase Reactions of Some Positive Ions with Atomic and Molecular Oxygen and Nitric Oxide at 300 K Graham B. I. Scott, David A. Fairley, Daniel B. Milligan, Colin G. Freeman, and Murray J. McEwan pp 7470–7473 DOI: 10.1021/jp9913719

Ab Initio Structure and Vibrational Frequencies of (CF3SO2)2N-Li+ Ion Pairs Shridhar P. Gejji, C. H. Suresh, K. Babu, and Shridhar R. Gadre pp 7474–7480 DOI: 10.1021/jp984474k

Singlet−Triplet Gap, and the Electronic and Vibrational Spectra of Chlorophenylcarbene:  A Combined Theoretical and Experimental Study Josefredo R. Pliego, Jr. and Wagner B. De AlmeidaSol Celebi, Zhendong Zhu, and Matthew S. Platz pp 7481–7486 DOI: 10.1021/jp984666f

Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons Jun-ichi Aihara pp 7487–7495 DOI: 10.1021/jp990092i

The Electron Affinities of the Selenium Fluorides SeFn (n = 1−7) Qian-shu Li and Wen-guo XuYaoming Xie and Henry F. Schaefer III pp 7496–7505 DOI: 10.1021/jp9907894

Dipolar Properties of and Temperature Effects on the Electronic States of 3-Hydroxyflavone (3HF) Determined using Stark-Effect Spectroscopy and Compared to Electronic Structure Calculations Lavanya L. Premvardhan and Linda A. Peteanu pp 7506–7514 DOI: 10.1021/jp990933l

Density Functional Characterization of [HClO2] Potential Energy Surface Raman Sumathi and S. D. Peyerimhoff pp 7515–7521 DOI: 10.1021/jp991390i

Heats of Formation of Alkali and Alkaline Earth Oxides and Hydroxides:  Some Dramatic Failures of the G2 Method Axel Schulz, Brian J. Smith, and Leo Radom pp 7522–7527 DOI: 10.1021/jp991577+

Dimer Cations of Cyanoacetylene:  Theoretical Isomers and Their Laboratory Production in the Absence and Presence of C602+. Implications for Interstellar/Circumstellar Chemistry R. K. Milburn, A. C. Hopkinson, J. Sun, and D. K. Bohme pp 7528–7534 DOI: 10.1021/jp991656l

Prediction of 195Pt NMR Chemical Shifts by Density Functional Theory Computations:  The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends Thomas M. Gilbert and Tom Ziegler pp 7535–7543 DOI: 10.1021/jp992202r Supporting Info

FTIR-ATR Studies of the Hydration of 15-Crown-5 and 18-Crown-6 in Aqueous Solutions Zhorro S. Nickolov, Keiichi Ohno, and Hiroatsu Matsuura pp 7544–7551 DOI: 10.1021/jp991258i

Comment on “A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods” Magdolna Hargittai pp 7552–7553 DOI: 10.1021/jp984731l

Reply to the Comment “A theoretical study of bonding in lanthanide trihalides by density functional methods” by M. Hargittai Carlo Adamo and Pascale Maldivi p 7554 DOI: 10.1021/jp991408p

Issue 38

The Standard Enthalpy of Formation of the 1-Adamantyl Cation in the Gas Phase. An Experimental and ab Initio Re-assessment H. Flores, J. Z. Dávalos, J.-L. M. Abboud, O. Castaño, R. Gomperts, P. Jiménez, R. Notario, and M. V. Roux pp 7555–7557 DOI: 10.1021/jp991262u Supporting Info

Strength of the Benzene−Water Hydrogen Bond David Feller pp 7558–7561 DOI: 10.1021/jp991932w

Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions David A. Micha pp 7562–7574 DOI: 10.1021/jp9906839

Molecular Dynamics of Auramine O in Low-Viscosity Solutions as Investigated by an Ultrafast Lensing Effect Gen Furui, Kazuki Ito, Isao Tsuyumoto, Akira Harata, and Tsuguo Sawada pp 7575–7579 DOI: 10.1021/jp9843252

Structural Order and Vibrational Relaxation of Phenylacetylene in Benzene in Liquid Solutions and Frozen Matrices at Low Temperatures. Raman Spectra of Phenylacetylene in Benzene at 77 K H. Abramczyk, G. Waliszewska, and B. Brozek pp 7580–7586 DOI: 10.1021/jp990751r

Crown Ether Substituted Monomeric and Cofacial Dimeric Metallophthalocyanines. 1. Photophysical Studies of the Free Base, Zinc(II), and Copper(II) Variants A. V. Nikolaitchik, O. Korth, and M. A. J. Rodgers pp 7587–7596 DOI: 10.1021/jp9911651

Crown Ether Substituted Monomeric and Cofacial Dimeric Metallophthalocyanines. 2. Photophysical Studies of the Cobalt(II) and Nickel(II) Variants A. V. Nikolaitchik and M. A. J. Rodgers pp 7597–7605 DOI: 10.1021/jp991166t

Pattern Recognition by Electrical Coupling of Eight Chemical Reactors W. Hohmann, M. Kraus, and F. W. Schneider pp 7606–7611 DOI: 10.1021/jp991480n

Intramolecular Singlet−Singlet and Triplet−Triplet Energy Transfer in Adamantyl-Linked Trichromophores Z. Tan, R. Kote, W. N. Samaniego, S. J. Weininger, and W. G. McGimpsey pp 7612–7620 DOI: 10.1021/jp9916539 Supporting Info

Shapes of Molecules by Millimeter-Wave Spectroscopy:  2-Phenylethanol Peter D. Godfrey, Robert N. Jorissen, and Ronald D. Brown pp 7621–7626 DOI: 10.1021/jp990419f Supporting Info

Reduction of Parasexiphenyl with Organometallic Compounds in THF:  Resonance Raman Scattering and Vibrational Analysis G. Froyer, A. Simonneau, J. P. Buisson, J. Y. Mevellec, and S. Lefrant pp 7627–7631 DOI: 10.1021/jp990696m

Equilibrium C−F Bond Length and the Structure of Formyl Fluoride, Difluorocarbene, Monofluoromethylene, and Difluoromethane L. Margulès and J. DemaisonJames E. Boggs pp 7632–7638 DOI: 10.1021/jp991417y

Carbon−Carbon Triple Bonds as Nucleophiles:  Adducts of Ethyne and Propyne with Boron Trifluoride W. A. Herrebout, J. Lundell, and B. J. van der Veken, pp 7639–7645 DOI: 10.1021/jp992010w Supporting Info

Kinetic and Thermodynamic Analysis on OH Addition to Ethylene:  Adduct Formation, Isomerization, and Isomer Dissociations Takahiro Yamada, Joseph W. Bozzelli, and Tsan Lay pp 7646–7655 DOI: 10.1021/jp990193g

OH Yields in the Gas-Phase Reactions of Ozone with Alkenes Andrew R. Rickard, David Johnson, Charlotte D. McGill, and George Marston pp 7656–7664 DOI: 10.1021/jp9916992

Conformational Studies of an N-Acylated Hindered Amine Light Stabilizer Anthony D. DeBellisKenneth C. Hass pp 7665–7671 DOI: 10.1021/jp9902654

Benzannelation Effect on Enediyne Cycloaromatization:  An ab Initio Molecular Orbital Study Shiro KosekiYuichi Fujimura and Masahiro Hirama pp 7672–7675 DOI: 10.1021/jp991135y Supporting Info

Development and Validation of Effective Computational Strategies for the Study of Metal Nitroxide Complexes Andrea di Matteo and Vincenzo Barone pp 7676–7685 DOI: 10.1021/jp991151v

Formation Pathways from 2,4,5-Trichlorophenol (TCP) to Polychlorinated Dibenzo-p-dioxins (PCDDs):  An ab Initio Study Yasuharu Okamoto and Mutsumi Tomonari pp 7686–7691 DOI: 10.1021/jp991383u

Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab Initio Methods. A Route to Understanding Metallic Nanoprobes Angelica G. Zacarias, Miguel Castro, James M. Tour, and Jorge M. Seminario pp 7692–7700 DOI: 10.1021/jp9913160

Three Lowest-Lying Electronic States of NH2 Yukio Yamaguchi, Brian C. Hoffman, Jeffrey C. Stephens, and Henry F. Schaefer III pp 7701–7708 DOI: 10.1021/jp991455h

Conformational Composition of Gaseous trans-1,4-Dichlorocyclohexane. Molecular Structures and Energy Differences of the aa and ee Components from Gas-Phase Electron Diffraction and ab Initio Calculations Alan D. Richardson, Kenneth Hedberg, and Kenneth B. Wiberg pp 7709–7714 DOI: 10.1021/jp9914572 Supporting Info

Boron Heat of Formation Revisited:  Relativistic Effects on the BF3 Atomization Energy Charles W. Bauschlicher, Jr.Jan M. L. MartinPeter R. Taylor pp 7715–7718 DOI: 10.1021/jp991713a

Ab Initio Study of Gas-Phase Proton Transfer in Ammonia−Hydrogen Halides and the Influence of Water Molecules James A. Snyder, Robert A. Cazar, Alan J. Jamka, and Fu-Ming Tao pp 7719–7724 DOI: 10.1021/jp991918j

An ab Initio Calculation of the Potential for the Interaction of a Hydrogen Atom with an Ethane Molecule Paul Blowers and Richard I. Masel pp 7725–7729 DOI: 10.1021/jp9920951

Photodissociation Quantum Yield of Iodine in the Low-, Medium-, and High-Density Fluids Studied by the Transient Grating Method H. Ooe, Y. Kimura, M. Terazima, and N. Hirota pp 7730–7741 DOI: 10.1021/jp991337u

p-Terphenyl-Sensitized Photoreduction of CO2 with Cobalt and Iron Porphyrins. Interaction between CO and Reduced Metalloporphyrins T. Dhanasekaran, J. Grodkowski, and P. NetaP. HambrightEtsuko Fujita pp 7742–7748 DOI: 10.1021/jp991423u

Issue 39

First Observation of the Photoexcited Quintet State in Fullerene Linked with Two Nitroxide Radicals Norikazu Mizuochi, Yasunori Ohba, and Seigo Yamauchi pp 7749–7752 DOI: 10.1021/jp9922559

Forward−Backward Semiclassical Dynamics without Prefactors Jiushu ShaoNancy Makri pp 7753–7756 DOI: 10.1021/jp991433v

Photochemistry and Photophysics of (1-Naphthoyl)diphenylphosphine Oxide Ningning Zhao, Bernd Strehmel, Anthony A. Gorman, Ian Hamblett, and Douglas C. Neckers pp 7757–7765 DOI: 10.1021/jp991128+

Electron Energy Loss and DFT/SCI Study of the Singlet and Triplet Excited States of Aminobenzonitriles and Benzoquinuclidines:  Role of the Amino Group Twist Angle Christophe Bulliard, Michael Allan, Gabriele Wirtz, and Edwin HaselbachKlaas A. ZachariasseNorbert DetzerStefan Grimme pp 7766–7772 DOI: 10.1021/jp990922s

Reactions of Laser-Ablated Co, Rh, and Ir with CO:  Infrared Spectra and Density Functional Calculations of the Metal Carbonyl Molecules, Cations and Anions in Solid Neon Mingfei Zhou and Lester Andrews pp 7773–7784 DOI: 10.1021/jp991400f

Infrared Spectra of CNbO, CMO-, OMCCO, (C2)MO2, and M(CO)x (x = 1−6) (M = Nb, Ta) in Solid Neon Mingfei Zhou and Lester Andrews pp 7785–7794 DOI: 10.1021/jp991552a

Vibrational Overtone Spectroscopy of Metallocenes and “Half-Sandwich” Organometallic Complexes A. V. Fedorov and D. L. Snavely pp 7795–7799 DOI: 10.1021/jp991924f

Reaction of OH Radical with C2H3Cl:  Rate Constant and Reaction Pathway Analysis Li Zhu, Joseph W. Bozzelli, and Wen-Pin Ho pp 7800–7810 DOI: 10.1021/jp9904015

Morphological Characteristics of Liesegang Rings and Their Simulations Hans-Jürgen Krug and Hermann Brandtstädter pp 7811–7820 DOI: 10.1021/jp991092l

Thermal Isomerizations of 1,1-Dimethyl-2,2-d2-cyclopropane John E. Baldwin and Rajesh Shukla pp 7821–7825 DOI: 10.1021/jp9918712

Spectroscopy of Hydrothermal Reactions. 14. Kinetics of the pH-Sensitive Aminoguanidine−Semicarbazide−Cyanate Reaction Network A. J. Belsky and T. B. Brill pp 7826–7833 DOI: 10.1021/jp991878j

Formation of OH(v=0,1) by the Reaction of Fast H with O3 James A. Dodd, Ronald B. Lockwood, Eunsook S. Hwang, Steven M. Miller, and Steven J. Lipson pp 7834–7842 DOI: 10.1021/jp992051s

Interaction Energy of the Radon−Water (Rn·H2O) Complex Edmond P. F. Lee and Timothy G. Wright pp 7843–7847 DOI: 10.1021/jp990317p

Density Functional Studies of the Formation of Nitrous Acid from the Reaction of Nitrogen Dioxide and Water Vapor Arthur Chou, Zhiru Li, and Fu-Ming Tao pp 7848–7855 DOI: 10.1021/jp990465f

Atomization Energies, Formation Enthalpies, Bond Dissociation Energies, and Adiabatic Electron Affinities of the PFn/PFn- Series, n = 1−6 Jiande Gu and Jerzy Leszczynski pp 7856–7860 DOI: 10.1021/jp990792n

Influence of Alkylating Reagent Softness on the Regioselectivity in Enolate Ion Alkylation:  A Theoretical Local Hard and Soft Acids and Bases Study S. Damoun, G. Van de Woude, K. Choho, and P. Geerlings pp 7861–7866 DOI: 10.1021/jp990873j

Formation of Phenolate Anion−Counterion Complexes Can Explain the Vibrational Properties of the Phenolate Anion in Solution Marco NonellaHans Ulrich Suter pp 7867–7871 DOI: 10.1021/jp9914267

A Quantum-Chemical Study of the C2H3F2+ and C2H3Cl2+ Isomers and Their Interconversion. CBS-QB3 Proton Affinities of Difluoroethenes and Dichloroethenes Maxim V. Frash, Alan C. Hopkinson, and Diethard K. Bohme pp 7872–7882 DOI: 10.1021/jp9915477

Molecular Current−Voltage Characteristics Jorge M. Seminario, Angelica G. Zacarias, and James M. Tour pp 7883–7887 DOI: 10.1021/jp991570s

Temperature Dependence of the Outer-Sphere Reorganization Energy Daniel L. Derr and C. Michael Elliott pp 7888–7893 DOI: 10.1021/jp991755z Supporting Info

Bond Strengthening by Deformation of Bond Angles Gernot Katzer, Alexander F. Sax, and Josef Kalcher pp 7894–7899 DOI: 10.1021/jp991916z

An ab Initio Investigation of Halocarbenes Martin Schwartz and Paul Marshall pp 7900–7906 DOI: 10.1021/jp9919213 Supporting Info

Structure and [2+2] Cycloreversion of the Cyclobutane Radical Cation Olaf Wiest pp 7907–7911 DOI: 10.1021/jp991917r Supporting Info

Anionic and Neutral Complexes of Uracil and Water O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 7912–7917 DOI: 10.1021/jp991950d Supporting Info

Energetics and Structures of the Carbonyl Chloride Radical, Oxalyl Chloride, and Their Cations Siu-Hung Chien, Kai-Chung Lau, and Wai-Kee LiC. Y. Ng pp 7918–7922 DOI: 10.1021/jp992123f

Issue 40

Laser-Induced Fluorescence of 1,3,5-Trimethoxybenzene Radical Cation in Solution at Room Temperature Nobuyuki Ichinose, Tomoko Tanaka, Shunichi Kawanishi, Tomoe Suzuki, and Kazunaka Endo pp 7923–7926 DOI: 10.1021/jp991591m

Detailed Study of Ice Clathrate Relaxation:  Evidence for the Existence of Clathrate Structures in Some Water−Alcohol Mixtures S. S. N. Murthy pp 7927–7937 DOI: 10.1021/jp990518t

Quasiclassical Trajectory Study of Mg(3s3p1P1) + H2 Reaction on Fitted ab Initio Surfaces Yaw-Ren Ou, Yu-Ming Hung, and King-Chuen Lin pp 7938–7948 DOI: 10.1021/jp9907589

Excited-State Intramolecular H Atom Transfer of Hypericin and Hypocrellin A Investigated by Fluorescence Upconversion A. V. Smirnov, K. Das, D. S. English, Z. Wan, G. A. Kraus, and J. W. Petrich pp 7949–7957 DOI: 10.1021/jp992436a

Variable-Temperature 87Rb Magic-Angle Spinning NMR Spectroscopy of Inorganic Rubidium Salts Jørgen Skibsted and Hans J. Jakobsen pp 7958–7971 DOI: 10.1021/jp9912861

Infrared Spectroscopic Observation of the Stabilized Intermediate Complex FO3 Formed by Reaction of Mobile Fluorine Atoms with Ozone Molecules Trapped in an Argon Matrix Eugenii Ya. Misochko, Alexander V. Akimov, and Charles A. Wight pp 7972–7977 DOI: 10.1021/jp9921194

Chlorination Chemistry. 1. Rate Coefficients, Reaction Mechanisms, and Spectra of the Chlorine and Bromine Adducts of Propargyl Halides Dean B. Atkinson and Jeffrey W. Hudgens pp 7978–7989 DOI: 10.1021/jp991076o

A Complete Pressure−Temperature Diagram for Air Oxidation of Hydrogen in a Continuous-Flow Stirred Tank Reactor Robert J. OlsenDionisios G. Vlachos pp 7990–7999 DOI: 10.1021/jp991148b

An Examination of the Reaction Pathways for the HOOOBr and HOOBrO Complexes Formed from the HO2 + BrO Reaction Sujata Guha and Joseph S. Francisco pp 8000–8007 DOI: 10.1021/jp9918961

Kinetic Study of CH3 + HBr and CH3 + Br Reactions by Laser Photolysis−Transient Absorption over 1−100 Bar Pressure Range Lev N. Krasnoperov and Kashyap Mehta pp 8008–8020 DOI: 10.1021/jp991183i

Ab Initio/Density Functional Theory and Multichannel RRKM Calculations for the CH3O + CO Reaction Baoshan Wang, Hua Hou, and Yueshu Gu pp 8021–8029 DOI: 10.1021/jp991203g

A Temperature- and Composition-Dependent Study of H2SO4 Aerosol Optical Constants Using Fourier Transform and Tunable Diode Laser Infrared Spectroscopy R. F. Niedziela, M. L. Norman, C. L. DeForest, and R. E. MillerD. R. Worsnop pp 8030–8040 DOI: 10.1021/jp991323o

Dimensional Crossovers in A + B → 0 Reaction in Tubular Geometries Ramon ReigadaKatja Lindenberg pp 8041–8049 DOI: 10.1021/jp9914018

Nucleotide Insertion in Cationic Bilayers I. S. Kikuchi, W. Viviani, and A. M. Carmona-Ribeiro pp 8050–8055 DOI: 10.1021/jp9911090

Acetic Acid Molecular Aggregates:  Energy and Softness of Hydrogen Bonding Gloria I. Cárdenas-Jirón and Fernando Zuloaga pp 8056–8061 DOI: 10.1021/jp991152n

Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method Z. X. Chen, J. M. Xiao, H. M. Xiao, and Y. N. Chiu pp 8062–8066 DOI: 10.1021/jp9903209

Ab Initio Quantum Mechanical and Molecular Dynamical Study of Intra- and Intermolecular Anhydride Formation Mikael PeräkyläPeter A. Kollman pp 8067–8074 DOI: 10.1021/jp990619r Supporting Info

Theoretical Investigation of the O(3P) + CHX2 (X = F, Cl) Reactions Hua Hou, Baoshan Wang, and Yueshu Gu pp 8075–8081 DOI: 10.1021/jp990907n

Ab Initio Study of PH2 + O2 Reaction by Gaussian-2 Theory Shigeo Kondo, Kazuaki Tokuhashi, Akifumi Takahashi, Masahiro Kaise, and Masaaki SugieMutsumi Aoyagi and Satoshi Minamino pp 8082–8087 DOI: 10.1021/jp991476b Supporting Info

Ab Initio Calculation of 81Br Nuclear Quadrupole Resonance Transition Frequencies for Brominated Aromatics (Flame Retardants) Chris R. Harwell, Anthony A. Mrse, Akilah I. Shelby, Leslie G. Butler, and Randall W. Hall pp 8088–8092 DOI: 10.1021/jp9915026

Incremental Binding Free Energies in Mg2+ Complexes:  A DFT Study Todor Dudev and Carmay Lim pp 8093–8100 DOI: 10.1021/jp991575p

A Generalized Approach for Predicting Coverage-Dependent Reaction Parameters of Complex Surface Reactions:  Application to H2 Oxidation over Platinum Young K. Park, Preeti Aghalayam, and Dionisios G. Vlachos pp 8101–8107 DOI: 10.1021/jp9916485

Computational Study of the Mechanisms for the Reaction of O2(3Σg) with Aromatic Radicals Cynthia Barckholtz, Michael J. Fadden, and Christopher M. Hadad pp 8108–8117 DOI: 10.1021/jp991692k Supporting Info

Energy-Preeminent Isomer of the Ca3(PO4)2 Cluster Gabin Treboux, Noriko Kanzaki, Kazuo Onuma, and Atsuo Ito pp 8118–8120 DOI: 10.1021/jp991948m

Hydrogen Bond Types, Binding Energies, and 1H NMR Chemical Shifts Janet E. Del BeneS. Ajith Perera and Rodney J. Bartlett pp 8121–8124 DOI: 10.1021/jp9920444

Issue 41

OH Radical Formation from the Gas-Phase Reaction of Ozone with Terminal Alkenes and the Relationship between Structure and Mechanism Suzanne E. Paulson, Myeong Y. Chung, and Alam S. Hasson pp 8125–8138 DOI: 10.1021/jp991995e

Solvent Effects on Electronic Coupling between Dialkylamino Groups in Aromatic Diamine Radical Cations Stephen F. Nelsen and Hieu Q. Tran pp 8139–8144 DOI: 10.1021/jp990917o

Properties of the Intramolecular Excited Charge-Transfer States of Carbazol-9-yl Derivatives of Aromatic Ketones Andrzej KapturkiewiczJacek Nowacki pp 8145–8155 DOI: 10.1021/jp990932t

Photophysical Processes of Merocyanine 540 in Solutions and in Organized Media Debabrata Mandal, Samir Kumar Pal, Dipankar Sukul, and Kankan Bhattacharyya pp 8156–8159 DOI: 10.1021/jp991506a

On the Coupling Mechanism of a 780 nm Femtosecond Laser with Biphenyl, Diphenylmethane, and Diphenylethane Richard Billotto and Robert J. Levis pp 8160–8168 DOI: 10.1021/jp991663+

Differential Decay of States Excited in Zero-Kinetic-Energy Spectroscopy William A. Chupka pp 8169–8172 DOI: 10.1021/jp992023+

Photophysical Properties of Pseudo-Dihydro Derivatives of C70 Sarah Foley, Mário N. Berberan-Santos, Aleksandre Fedorov, David J. McGarvey, Célia Santos, and Bárbara Gigante pp 8173–8178 DOI: 10.1021/jp992495o

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Propylene Oxide in the Photon Energy Region of 10−40 eV Fuyi Liu, Luisi Sheng, Fei Qi, Hui Gao, Chengxiang Li, and Yunwu ZhangShuqin YuKai-Chung Lau and Wai-Kee Li pp 8179–8186 DOI: 10.1021/jp990635o

Formation of Nitrile Ylide by Addition of Carbene with Acetonitrile in a Low-Temperature Argon Matrix Ikuo Naito, Kazuki Nakamura, Tsutomu Kumagai, Akira Oku, Kenzi Hori, Kenji Matsuda, and Hiizu Iwamura pp 8187–8192 DOI: 10.1021/jp9915230

Interpretation of the Near-Infrared Absorption of Magnesium Phthalocyanine Complexes in Terms of Exciton Coupling Effects A. Endo, S. Matsumoto, and J. Mizuguchi pp 8193–8199 DOI: 10.1021/jp991624y

The Platinum Hydrido-Methyl Complex:  A Frozen Reaction Intermediate? Uwe Achatz, Martin Beyer, Stefan Joos, Brigitte S. Fox, Gereon Niedner-Schatteburg, and Vladimir E. Bondybey pp 8200–8206 DOI: 10.1021/jp991665u

Laser-Induced Fluorescence Excitation Spectra of tert-Butoxy and 2-Butoxy Radicals Chuji Wang, Liat G. Shemesh, Wei Deng, Michael D. Lilien, and Theodore S. Dibble pp 8207–8212 DOI: 10.1021/jp9918050

Singlet−Triplet Splittings in CX2 (X = F, Cl, Br, I) Dihalocarbenes via Negative Ion Photoelectron Spectroscopy Rebecca L. Schwartz, Gustavo E. Davico, Tanya M. Ramond, and W. Carl Lineberger pp 8213–8221 DOI: 10.1021/jp992214c

Oxidation of n-Heptane in a Premixed Laminar Flame Åsa T. Ingemarsson, Jörgen R. Pedersen, and Jim O. Olsson pp 8222–8230 DOI: 10.1021/jp984191s

Characterization of HOCl Using Atmospheric Pressure Ionization Mass Spectrometry Tracy E. Caldwell, K. L. Foster, Thorsten Benter, Sarka Langer, John C. Hemminger, and Barbara J. Finlayson-Pitts pp 8231–8238 DOI: 10.1021/jp9906841

A Study of the Thermal Decomposition of Azidoacetone by Photoelectron and Matrix Isolation Spectroscopy J. M. Dyke, A. P. Groves, A. Morris, and J. S. OgdenM. I. Catarino, A. A. Dias, A. M. S. Oliveira, M. L. Costa, M. T. Barros, M. H. Cabral, and A. M. C. Moutinho pp 8239–8245 DOI: 10.1021/jp990989f

Normal Modes for Chemical Reactions from Time Series Analysis Eugene Mihaliuk, Henrik Skødt, Finn Hynne, Preben Graae Sørensen, and Kenneth Showalter pp 8246–8251 DOI: 10.1021/jp991373t

Measurements of Phase Response in an Oscillatory Reaction and Deduction of Components of the Adjoint Eigenvector Ian Millett, William Vance, and John Ross pp 8252–8256 DOI: 10.1021/jp992056p

Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation U. Wahlgren, H. Moll, I. Grenthe, B. Schimmelpfennig, L. Maron, V. Vallet, and O. Gropen pp 8257–8264 DOI: 10.1021/jp990042d

High-Level ab Initio Calculations of Interaction Energies of C2H4−CH4 and C2H6−CH4 Dimers:  A Model Study of CH/π Interaction Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, Masuhiro Mikami, and Kazutoshi Tanabe pp 8265–8271 DOI: 10.1021/jp9909309

Ab Initio Study for Selective Oxidation of Methane with NOx (x = 1, 2) Yoichi YamaguchiYonghong Teng, Satoshi Shimomura, Kenji Tabata, and Eiji Suzuki pp 8272–8278 DOI: 10.1021/jp990985a

Donor−Acceptor-Assisted Diels−Alder Reaction of Anthracene and Tetracyanoethylene Kristopher E. Wise and Ralph A. Wheeler pp 8279–8287 DOI: 10.1021/jp991012d Supporting Info

Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds Antonio Rodriguez-Fortea, Pere Alemany, and Tom Ziegler pp 8288–8294 DOI: 10.1021/jp9912004

On the Thermodynamic Stability of ArO4 Roland Lindh, Wolfgang P. Kraemer, and Manfred Kämper pp 8295–8302 DOI: 10.1021/jp991317s

Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules A. Riganelli, W. Wang, and A. J. C. Varandas pp 8303–8308 DOI: 10.1021/jp991494t

Sigma Bond Activation by Cooperative Interaction with ns2 Atoms:  Al+ + nH2 Stephanie B. Sharp, Blake Lemoine, and Gregory I. Gellene pp 8309–8316 DOI: 10.1021/jp991587a Supporting Info

Specific Solvation Effects on the Structures and Properties of Neutral and One-Electron Oxidized Formamidine−Formamide Complexes. A Theoretical ab Initio Study Nurbosyn U. Zhanpeisov and Jerzy Leszczynski pp 8317–8327 DOI: 10.1021/jp991796v

Water Complexes and Hydrolysis of Silicon Tetrafluoride in the Gas Phase:  An ab Initio Study Stanislav K. Ignatov and Petr G. SennikovBruce S. AultAlexander A. Bagatur'yantsIgor V. Simdyanov, Alexey G. Razuvaev, and Eugene Ju. KlimovOdd Gropen pp 8328–8336 DOI: 10.1021/jp9919819

Local Geometry Trends and Torsional Sensitivity in N-Formyl-l-alanyl-l-alanine Amide and the Limitations of the Dipeptide Approximation Ching-Hsing Yu and Lothar SchäferMichael Ramek pp 8337–8345 DOI: 10.1021/jp992166w

Novel Stable Configurations and Tautomers of the Neutral and Deprotonated Hydroxamic Acids Predicted from High-Level ab Initio Calculations Jamal El Yazal and Yuan-Ping Pang pp 8346–8350 DOI: 10.1021/jp992203j

Issue 42

193 nm Photodissociation of Thiophene Probed Using Synchrotron Radiation Fei Qi, Osman Sorkhabi, Abbas H. Rizvi, and Arthur G. Suits pp 8351–8358 DOI: 10.1021/jp992057h

Site Specific Rotational Mobility of Anhydrous Glucose near the Glass Transition As Studied by 2D Echo Decay 13C NMR Dagmar van Dusschoten, Ursula Tracht, Andreas Heuer, and Hans W. Spiess pp 8359–8364 DOI: 10.1021/jp9917244

Energy Relaxation Dynamics of Photofragments Measured by Probe Beam Deflection Technique:  Photodissociation of CF3I at 266 nm Myungkoo Suh, Wookyung Sung, Seong-Ung Heo, and Hyun Jin Hwang pp 8365–8371 DOI: 10.1021/jp991969g

Triplet Characterization and Dynamics of a Novel Pyrene Derivative Covalently Linked to Azurin Alexander Berg, Tamar Galili, and Haim LevanonAlexander B. Kotlyar and Miron Hazani pp 8372–8374 DOI: 10.1021/jp992373w

Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model Kristian O. Sylvester-HvidKurt V. MikkelsenDan Jonsson, Patrick Norman, and Hans Ågren pp 8375–8383 DOI: 10.1021/jp983271t

Photoionization Efficiency Spectrum and Ionization Energy of OBrO R. Peyton Thorn, Jr. and Louis J. StiefThomas J. Buckley and Russell D. Johnson, IIIPaul S. MonksR. Bruce Klemm pp 8384–8388 DOI: 10.1021/jp991555n

Van der Waals Complexes of Tropolone with Carbon Dioxide Valerie J. MacKenzie, Marek Z. Zgierski, and Ronald P. Steer pp 8389–8395 DOI: 10.1021/jp992115z

Generation and Kinetic Studies of Xe(5d[3/2]1) Resonance State Atoms V. A. Alekseev and D. W. Setser pp 8396–8403 DOI: 10.1021/jp991324g

Kinetic Energy Release Distributions in the Dissociation of Energy-Selected Fluoroethene and 1,1-Difluoroethene Ions Felix Güthe, Robert Locht, Bernard Leyh, Helmut Baumgärtel, and Karl-Michael Weitzel pp 8404–8412 DOI: 10.1021/jp9917897

Radiation-Induced and Photosensitized Splitting of C5−C5‘-Linked Dihydrothymine Dimers:  Product and Laser Flash Photolysis Studies on the Oxidative Splitting Mechanism Takeo Ito, Hideki Shinohara, Hiroshi Hatta, and Sei-ichi NishimotoShin-ichi Fujita pp 8413–8420 DOI: 10.1021/jp991877r

Flow Tube Studies of Benzene Charge Transfer Reactions from 250 to 1400 K Susan T. Arnold, Skip Williams, Itzhak Dotan, Anthony J. Midey, Robert A. Morris, and A. A. Viggiano pp 8421–8432 DOI: 10.1021/jp991928k

Pressure Effect on CH3 and C2H3 Cross-Radical Reactions Askar Fahr and Allan H. LauferDwight C. Tardy pp 8433–8439 DOI: 10.1021/jp9923522

Ultrafast Dynamics in the Metal-to-Ligand Charge Transfer Excited-State Evolution of [Ru(4,4‘-diphenyl-2,2‘-bipyridine)3]2+ Niels H. Damrauer and James K. McCusker pp 8440–8446 DOI: 10.1021/jp9927754

Refractive Indices of Molecules in Vapor and Liquid:  Calculations on Benzene Kristian O. Sylvester-HvidKurt V. MikkelsenMark A. Ratner pp 8447–8457 DOI: 10.1021/jp983328b

Ionization Potentials of Seaborgium E. JohnsonV. PershinaB. Fricke pp 8458–8462 DOI: 10.1021/jp9903211

Theoretical Estimates of Redox Potentials for Group 6 Elements, Including Element 106, Seaborgium, in Acid Solutions V. PershinaE. JohnsonB. Fricke pp 8463–8470 DOI: 10.1021/jp990322t

A Transition in the Ni2+ Complex Structure from Six- to Four-Coordinate upon Formation of Ion Pair Species in Supercritical Water:  An X-ray Absorption Fine Structure, Near-Infrared, and Molecular Dynamics Study Markus M. Hoffmann, John G. Darab, Bruce J. Palmer, and John L. Fulton pp 8471–8482 DOI: 10.1021/jp990435c

Theoretical Calculation of the Interaction of Hydrogen with Models of Coordinatively Unsaturated Centers on Alumina Dan Frcaşiu and Povilas Lukinskas pp 8483–8490 DOI: 10.1021/jp990939a

Ab Initio Topological Analysis of the Electronic Density in Isobutonium Cations Nora Okulik, Nélida M. Peruchena, Pierre M. Esteves, Claudio J. A. Mota, and Alicia Jubert pp 8491–8495 DOI: 10.1021/jp991360f

Free Energy Gap Dependence of the Electron-Transfer Rate from the Inverted to the Normal Region N. Gayathri and B. Bagchi pp 8496–8504 DOI: 10.1021/jp991357w

Nature and Dynamics of Lithium Ion Coordination in Oligo(ethylene glycol) Dimethacrylate-Solvent Systems:  NMR, Raman, and Quantum Mechanical Study J. Kříž, S. Abbrent, J. Dybal, D. Kurková, J. Lindgren, J. Tegenfeldt, and Å. Wendsjö pp 8505–8515 DOI: 10.1021/jp991410g

Ab Initio and Density Functional Studies of Substituent Effects of an A−U Base Pair on the Stability of Hydrogen Bonding Shun-ichi Kawahara, Takeshi Wada, Susumu Kawauchi, Tadafumi Uchimaru, and Mitsuo Sekine pp 8516–8523 DOI: 10.1021/jp9914525 Supporting Info

Preferential Solvation of Li+ in 18.45 Aqueous Ammonia:  A Born−Oppenheimer ab Initio Quantum Mechanics/Molecular Mechanics MD Simulation Anan Tongraar and Bernd M. Rode pp 8524–8527 DOI: 10.1021/jp991580t

Structure and Energetics of the Weakly Bound NH3···H2O Complex J. SadlejR. MoszynskiJ. Cz. DobrowolskiA. P. Mazurek pp 8528–8536 DOI: 10.1021/jp991581l

Classical and Inverted Structures of SiXnH3-nLi and SiXnH3-nNa P. C. Gómez and M. Alcolea PalafoxL. F. Pacios pp 8537–8542 DOI: 10.1021/jp991636j

On the Mechanism of the BrO + CH2O Reaction Jaron C. Hansen, Yumin Li, and Joseph S. FranciscoZhuangjie Li pp 8543–8546 DOI: 10.1021/jp991757j

Structures, Energetics, and Transition States of the Silicon−Phosphorus Compounds Si2PHn (n = 7, 5, 3, 1). An ab Initio Molecular Orbital Study Joanne M. Wittbrodt and H. Bernhard Schlegel pp 8547–8558 DOI: 10.1021/jp9918510 Supporting Info

A Quantum Chemical Study of the C−C Bond Fission Pathways of Alkoxy Radicals Formed following OH Addition to Isoprene Theodore S. Dibble pp 8559–8565 DOI: 10.1021/jp991879b

Solution Electron Affinity Perturbation Due to the Deuteration of [16]Annulene Todd L. Kurth, Eric C. Brown, Alex I. Smirnov, Richard C. Reiter, and Cheryl D. Stevenson pp 8566–8572 DOI: 10.1021/jp992794d

Issue 43

Aspects of the Belousov−Zhabotinsky Reaction in Polymer Gels Ryo Yoshida, Satoko Onodera, Tomohiko Yamaguchi, and Etsuo Kokufuta pp 8573–8578 DOI: 10.1021/jp992027e

Excitation of Pseudorotational Vibronic Motion through Femtosecond Pump−Probe Spectroscopy:  A 2D Computational Study Jörg Schön and Horst Köppel pp 8579–8584 DOI: 10.1021/jp991565o

Excited State Proton Transfer in Indole-2-carboxylic Acid and Indole-5-carboxylic Acid Prakriti Ranjan Bangal and Sankar Chakravorti pp 8585–8594 DOI: 10.1021/jp991884f

Liquid Structure of Acetic Acid Studied by Raman Spectroscopy and Ab Initio Molecular Orbital Calculations Takakazu Nakabayashi, Kentaroh Kosugi, and Nobuyuki Nishi pp 8595–8603 DOI: 10.1021/jp991501d

NMR Spectroscopy in the Presence of Strong Ac Electric Fields:  Degree of Alignment of Polar Molecules Alexey Peshkovsky and Ann E. McDermott pp 8604–8611 DOI: 10.1021/jp991993u

Ionization Energy of p-Fluoroaniline and Vibrational Levels of p-Fluoroaniline Cation Determined by Mass-Analyzed Threshold Ionization Spectroscopy W. B. Tzeng and J. L. Lin pp 8612–8619 DOI: 10.1021/jp992047g

Direct Absorption Spectroscopy of Water Clusters Lisa M. Goss, Steven W. Sharpe, Thomas A. Blake, Veronica Vaida, and James W. Brault pp 8620–8624 DOI: 10.1021/jp9920702

Ionization Energy of Methylene Revisited:  Improved Values for the Enthalpy of Formation of CH2 and the Bond Dissociation Energy of CH3 via Simultaneous Solution of the Local Thermochemical Network Branko Ruscic, Maritoni Litorja, and Robert L. Asher pp 8625–8633 DOI: 10.1021/jp992403v

Gas-Phase Ion−Molecule Reactions of Neutral C60 With the Plasmas of Alkyl Methyl Ethers and Primary Alcohols Li Ma, Ziyang Liu, Weijie Wang, Xinghua Guo, and Shuying Liu pp 8634–8639 DOI: 10.1021/jp990191w

Heterogeneous Interaction and Reaction of HOBr on Ice Films Liang Chu and Liang T. Chu pp 8640–8649 DOI: 10.1021/jp991136q

Measurements of Thermal Rate Constants for the Reactions of N(2D,2P) with C2H4 and C2D4 between 225 and 292 K Kei Sato, Kazuaki Misawa, Yasuhide Kobayashi, Miho Matsui, and Shigeru TsunashimaYuzuru Kurosaki and Toshiyuki Takayanagi pp 8650–8656 DOI: 10.1021/jp991742l

Atmospheric Chemistry of Tetrachloroethene (Cl2C=CCl2):  Products of Chlorine Atom Initiated Oxidation L. P. Thüner, I. Barnes, and K. H. BeckerT. J. Wallington and L. K. ChristensenJ. J. Orlando and B. Ramacher pp 8657–8663 DOI: 10.1021/jp991929c

Thermal Dissociation of Gaseous Bradykinin Ions David J. Butcher, Keiji G. Asano, Douglas E. Goeringer, and Scott A. McLuckey pp 8664–8671 DOI: 10.1021/jp9924979

C−H···O Bonded Dimers in Liquid 4-Methoxybenzaldehyde:  A Study by NMR, Vibrational Spectroscopy, and ab Initio Calculations N. Karger, A. M. Amorim da Costa, and Paulo J. A. Ribeiro-Claro pp 8672–8677 DOI: 10.1021/jp990908f

Ab Initio Molecular Dynamics Study of Crystalline Nitric Acid Trihydrate Doris M. Sullivan, Ken Bagchi, Mark E. Tuckerman, and Michael L. Klein pp 8678–8683 DOI: 10.1021/jp991067f

The Structure of Nitromalonamide:  A Combined Neutron-Diffraction and Computational Study of a Very Short Hydrogen Bond Georg K. H. Madsen, Claire Wilson, Thomas M. Nymand, Garry J. McIntyre, and Finn K. Larsen pp 8684–8690 DOI: 10.1021/jp991102i Supporting Info

Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters P. K. Chattaraj and A. Poddar pp 8691–8699 DOI: 10.1021/jp991214+

α,ω-Diaminoalkanes as Models for Bases that Dicoordinate the Proton:  An Evaluation of the Kinetic Method for Estimating Their Proton Affinities Zhe Wang, Ivan K. Chu, Christopher F. Rodriquez, Alan C. Hopkinson, and K. W. Michael Siu pp 8700–8705 DOI: 10.1021/jp9914976 Supporting Info

Intramolecular Hydrogen Bonding and Anomeric Interactions in HnXCH2YHm (XHn, YHm = OH, NH2, SH, PH2):  A Global Conformational Analysis Y.-P. Chang and T.-M. Su pp 8706–8715 DOI: 10.1021/jp9915228 Supporting Info

Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. I. Conformational Features of Ribose, Dimethyl Phosphate, Uridine, Cytidine, 5‘-Methyl Phosphate−Uridine, and 3‘-Methyl Phosphate−Uridine Nicolas Leulliot and Mahmoud GhomiGiovanni ScalmaniGaston Berthier pp 8716–8724 DOI: 10.1021/jp9915634

A Theoretical Study of the Molecular Mechanism for the Carboxylation Chemistry in Rubisco M. Oliva, V. S. Safont, and J. AndrésO. Tapia pp 8725–8732 DOI: 10.1021/jp992052k

G2 and G3 Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Bi-, Tri-, and Tetracyclic C7 Hydrocarbons:  The Norbornadiene Cycle Donald W. Rogers and Frank J. McLafferty pp 8733–8737 DOI: 10.1021/jp992093g

A Tight-Binding Treatment for 13C NMR Spectra of Fullerenes T. Heine, G. Seifert, P. W. Fowler, and F. Zerbetto pp 8738–8746 DOI: 10.1021/jp9923062

Issue 44

Call for Applicants IBM Graduate Student Awards in Computational Chemistry p 2 DOI: 10.1021/jp9936143

Isolation and Characterization by 13C NMR Spectroscopy of [84]Fullerene Minor Isomers T. John S. Dennis, Tsutomu Kai, Kumiko Asato, Tetsuo Tomiyama, and Hisanori ShinoharaTakuya Yoshida and Yuji KobayashiHironobu Ishiwatari, Yoko Miyake, Koichi Kikuchi, and Yohji Achiba pp 8747–8752 DOI: 10.1021/jp9925132

Proton-Assisted Hydration at Hydrophobic Sites in Protonated Ether and Keto Dimers Ina Hahndorf, Jyh-Chiang Jiang, Hai-Chou Chang, Chi-Che Wu, and Huan-Cheng Chang pp 8753–8761 DOI: 10.1021/jp991832q

Overtone Investigation of Methyl-Substituted Pyridines Robert J. Proos and Bryan R. Henry pp 8762–8771 DOI: 10.1021/jp992061t

Far-Infrared and Raman Spectra of the Ring-Puckering Vibration of 2,3-Dihydrothiophene. One- and Two-Dimensional Potential Energy Surfaces and the Barrier to Planarity Timothy KlotsEugene Bondoc and Joan Laane pp 8772–8776 DOI: 10.1021/jp9920545

Modeling Internal Energy Distributions in Ion Clusters:  Comparison between Experiment and Simulations Orlando M. Cabarcos, Corey J. Weinheimer, and James M. Lisy pp 8777–8791 DOI: 10.1021/jp9925637

Reactions of Mixed PbM+/Methanol Clusters P. E. Barran, V. Mikhailov, and A. J. Stace pp 8792–8798 DOI: 10.1021/jp9905530

Kinetic Isotope Effects of Proton Transfer Reaction for Amines by Ultrasonic Relaxation Methods:  Unexpected Evidence from the Results in Ethylamine Solutions Hua Huang and Sadakatsu NishikawaShaojun Dong pp 8799–8802 DOI: 10.1021/jp991223i

Shock-Tube Studies on the Reactions of CF2(X1A1) with O(3P) and H Atoms Yasuyuki Yamamori, Kazuo Takahashi, and Tadaaki Inomata pp 8803–8811 DOI: 10.1021/jp991652g

Uptake of Gas-Phase Ammonia. 1. Uptake by Aqueous Surfaces as a Function of pH Q. Shi and P. DavidovitsJ. T. Jayne, D. R. Worsnop, and C. E. Kolb pp 8812–8823 DOI: 10.1021/jp991696p

Uptake of Gas-Phase Ammonia. 2. Uptake by Sulfuric Acid Surfaces E. Swartz, Q. Shi, and P. DavidovitsJ. T. Jayne, D. R. Worsnop, and C. E. Kolb pp 8824–8833 DOI: 10.1021/jp991697h

Generation, Characterization, and Deprotonation of Phenol Radical Cations1 T. A. Gadosy, D. Shukla, and L. J. Johnston pp 8834–8839 DOI: 10.1021/jp992216x Supporting Info

High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics:  NO2 and HONO Elimination from Dimethylnitramine Michael A. Johnson and Thanh N. Truong pp 8840–8846 DOI: 10.1021/jp9925029 Supporting Info

The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions Miquel SolàAlejandro Toro-Labbé pp 8847–8852 DOI: 10.1021/jp990576e

Protonation and Deprotonation Enthalpies of Guanine and Adenine and Implications for the Structure and Energy of Their Complexes with Water:  Comparison with Uracil, Thymine, and Cytosine Asit K.Chandra, Minh Tho Nguyen, Tadafumi Uchimaru, and Thérèse Zeegers-Huyskens pp 8853–8860 DOI: 10.1021/jp990647+

Monohydride and Monofluoride Derivatives of B, Al, N and P. Theoretical Study of Their Ability as Hydrogen Bond Acceptors Isabel Rozas, Ibon Alkorta, and José Elguero pp 8861–8869 DOI: 10.1021/jp991358o

Orbital-Based Interpretation of Electron Density Differences in Ne2 and Polarized Ne and Ne6+ Terry S. Carlton and Tuan N. Nguyen pp 8870–8874 DOI: 10.1021/jp991355b

Potential Curves for the Mg+Rn Complex Including Charge-Transfer States P. A. Christiansen and T. M. MoffettG. A. DiLabio pp 8875–8878 DOI: 10.1021/jp9914166

Theoretical Study of the Alkaline Hydrolysis of an Oxo-β-Lactam Structure Miguel Coll, Juan Frau, Bartolomé Vilanova, Josefa Donoso, Francisco Muñoz, and Francisco García Blanco pp 8879–8884 DOI: 10.1021/jp991958n

Tetramethyleneethane (TME) Diradical:  Experiment and Density Functional Theory Reach an Agreement Michael Filatov and Sason Shaik pp 8885–8889 DOI: 10.1021/jp9920489

Density Functional Theory Studies of Hexamethylene Triperoxide Diamine Andrzej Wierzbicki and Eugene Cioffi pp 8890–8894 DOI: 10.1021/jp992040z

Pathways for the Reaction of the Butadiene Radical Cation, [C4H6]•+, with Ethylene Matthias Hofmann and Henry F. Schaefer, III pp 8895–8905 DOI: 10.1021/jp9927707 Supporting Info

Product Branching Ratios in the NH2 + NO Reaction:  A Re-Evaluation J. Park and M. C. Lin pp 8906–8907 DOI: 10.1021/jp990954f

Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water Manuel Marquez, Frank Marí, and Carlos A. Gonzalez: p 8908 DOI: 10.1021/jp992918m

The Standard Enthalpy of Formation of the 1-Adamantyl Cation in the Gas Phase. An Experimental and ab Initio Re-assessment H. Flores, J. Z. Dávalos, J.-L. M. Abboud, O. Castaño, R. Gomperts, P. Jiménez, R. Notario, and M. V. Roux: p 8908 DOI: 10.1021/jp993313t

Issue 45

Pyramidal Structures of Lanthanide−C60 Clusters (Lnn(C60)m:  Ln = Eu and Ho) Satoshi Nagao, Yuichi Negishi, Akiko Kato, Yoshiaki Nakamura, and Atsushi NakajimaKoji Kaya pp 8909–8914 DOI: 10.1021/jp992630x

Isotope and Temperature Dependence of Dual Emission in a Mononuclear Ruthenium(II) Polypyridyl Compound Tia E. Keyes, Christine M. O'Connor, Una O'Dwyer, Colin G. Coates, Philip Callaghan, John J. McGarvey, and Johannes G. Vos pp 8915–8920 DOI: 10.1021/jp991955a Supporting Info

Nuclear Magnetic Resonance Coherence-Order- and Spin-State-Selective Correlation in I2S Spin Systems T. S. Untidt, T. Schulte-Herbrüggen, O. W. Sørensen, and N. C. Nielsen pp 8921–8926 DOI: 10.1021/jp990968l

Assignment of the + State of the Chlorobenzene Cation Using Photoinduced Rydberg Ionization (PIRI) Spectroscopy R. Anand, J. D. Hofstein, J. E. LeClaire, and P. M. JohnsonC. Cossart-Magos pp 8927–8934 DOI: 10.1021/jp992263p

Fourier Transform Ultraviolet Spectroscopy of the A 2Π3/2 ← X 2Π3/2 Transition of BrO David M. Wilmouth, Thomas F. Hanisco, Neil M. Donahue, and James G. Anderson pp 8935–8945 DOI: 10.1021/jp991651o

Inversion Motion and S1 Equilibrium Geometry of 4-Fluoroaniline:  Molecular Beam High-Resolution Spectroscopy and ab Initio Calculations M. Becucci, E. Castellucci, I. López-Tocón, G. Pietraperzia, and P. R. SalviW. Caminati pp 8946–8951 DOI: 10.1021/jp991554v

High Pressure Raman Spectroscopy of Nitric Acid Hervé Lucas and Jean-Pierre Petitet pp 8952–8958 DOI: 10.1021/jp9910486

Isotope Shifts and Intersystem Crossing for Pentacene in p-Terphenyl. A Model System for Single-Molecule Dynamics A. C. J. Brouwer, E. J. J. Groenen, M. C. van Hemert, and J. Schmidt pp 8959–8965 DOI: 10.1021/jp991299e

Observation of Electron Bubbles in para-H2−D2 (HD) Mixtures by High-Resolution ESR Spectroscopy Takayuki Kumada, Shoji Mori, Jun Kumagai, Yasuyuki Aratono, and Tetsuo Miyazaki pp 8966–8968 DOI: 10.1021/jp991650w

Two-Photon Spectra of Stiff Stilbenes:  A Contribution to the Assignment of the Low Lying Electronically Excited States of the Stilbene System Georg Hohlneicher and Ralph WrzalDieter Lenoir and Rudolf Frank pp 8969–8975 DOI: 10.1021/jp991807k

Electronic Structure Measurements of Oxidized Flavins and Flavin Complexes Using Stark-Effect Spectroscopy Robert J. Stanley and Haishan Jang pp 8976–8984 DOI: 10.1021/jp991811w

Theoretical Interpretation of the Photoelectron Spectra of Al3O2- and Al3O3- Tapan K. Ghanty and Ernest R. Davidson pp 8985–8993 DOI: 10.1021/jp9925839

Spectral Characterization, Photophysics, and Photochemistry of the Four Stereoisomers of 1-(2-anthryl)-4-phenyl-1,3-butadiene A. Spalletti, G. Bartocci, G. Galiazzo, A. Macchioni, and U. Mazzucato pp 8994–9002 DOI: 10.1021/jp9931096 Supporting Info

Formation of OH Radicals in the Gas-Phase Reaction of Propene, Isobutene, and Isoprene with O3:  Yields and Mechanistic Implications Peter Neeb and Geert K. Moortgat pp 9003–9012 DOI: 10.1021/jp9903458

Photolysis of Matrix-Isolated Allenylketene:  An Experimental and Theoretical Study of the Allenylcarbene Reactivity Jean-Pierre Aycard, Alain Allouche, Michèle Cossu, and Mihaela Hillebrand pp 9013–9021 DOI: 10.1021/jp991329d Supporting Info

Temperature-Dependent Ways of Proton Transfer - A Benchmark Study on Cyclic HF Oligomers Thomas Loerting and Klaus R. Liedl pp 9022–9028 DOI: 10.1021/jp9914774

Kinetics of Metallocarbohedrenes:  An FT-ICR Mass Spectrometry Study of the Association Reactions of Ti8C12+ with Polar and Nonpolar Molecules Ken J. Auberry, Yong Gwan Byun, Denley B. Jacobson, and Ben S. Freiser pp 9029–9035 DOI: 10.1021/jp991806s

Experimental and Theoretical Studies of the C6H5 + C6H6 Reaction J. Park, S. Burova, A. S. Rodgers, and M. C. Lin pp 9036–9041 DOI: 10.1021/jp9920592

Phase Transitions in Aqueous NH4HSO4 Solutions Thomas Koop, Allan K. Bertram, Luisa T. Molina, and Mario J. Molina pp 9042–9048 DOI: 10.1021/jp992033a

Ab Initio and Kinetic Calculations for the Reactions of NH(X3Σ-) with CHxF4-x and CDxF4-x (x = 1, 2, 3, 4) Baoshan Wang, Hua Hou, and Yueshu Gu pp 9049–9054 DOI: 10.1021/jp992284j Supporting Info

Time-Resolved Raman Study of the Oxidation Mechanism of Aromatic Diamines by •OH Radical in Water G. N. R. Tripathi and Q. Sun pp 9055–9060 DOI: 10.1021/jp9927552

Barrierless Isomerization Dynamics in Viscous Liquids: Decoupling of the Reaction Rate from the Slow Frictional Forces R. Aldrin DennyBiman Bagchi pp 9061–9071 DOI: 10.1021/jp9928309

Electron Affinity, Gas-Phase Acidity, Bond Dissociation Energy, and Negative Ion States of Nitromethane Edward C. M. Chen and Natalie WelkEdward S. ChenW. E. Wentworth pp 9072–9079 DOI: 10.1021/jp990530l

Structure, Conformational Equilibrium, and Proton Affinity of Calix[4]arene by Density Functional Theory R. J. Bernardino and B. J. Costa Cabral pp 9080–9085 DOI: 10.1021/jp991213h

A Computational Study on the Mechanism and Kinetics of the Pyrolysis of 2-Nitrophenyl Azide Guntram Rauhut and Frank Eckert pp 9086–9092 DOI: 10.1021/jp991181y

Spectroscopic Properties of Al2P2, Al2P2+, and Al2P2- and Comparison with Their Ga and In Analogues Ping Yi Feng and K. Balasubramanian pp 9093–9099 DOI: 10.1021/jp991542+

Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach Roberto CammiBenedetta Mennucci and Jacopo Tomasi pp 9100–9108 DOI: 10.1021/jp991564w

Structures and Stabilities for Halides and Oxides of Transactinide Elements Rf, Db, and Sg Calculated by Relativistic Effective Core Potential Methods Young-Kyu Han, Sang-Kil Son, Yoon Jeong Choi, and Yoon Sup Lee pp 9109–9115 DOI: 10.1021/jp9917953

A Theoretical Investigation of Benzene−AlX3 and Ethene−AlX3 (X = H, F, Cl) Interactions P. Tarakeshwar and Kwang S. Kim pp 9116–9124 DOI: 10.1021/jp992019y

Theoretical Study of the Reaction of S+ with C3H2 Pilar Redondo, Elena Calleja, Carmen Barrientos, and Antonio Largo pp 9125–9131 DOI: 10.1021/jp992042j

MC/MO Study of the Electronic Structure and Hyperfine Coupling Constant of the Nitrogen of the (CH3)2NO Radical in Hydrogen-Bonding and Non-Hydrogen-Bonding Solvents Toru Yagi and Osamu Kikuchi pp 9132–9137 DOI: 10.1021/jp9921093

Structure and Nature of the Interaction of the CH3N2+ Ion Shellvated by H2 Molecules:  CH3N2+(H2)n=1-9 Robert W. Gora, Szczepan Roszak, and Jerzy Leszczynski pp 9138–9143 DOI: 10.1021/jp992212s

Characterization of Mo(CO)6 by 95Mo Single-Crystal NMR Spectroscopy Thomas Vosegaard, Jørgen Skibsted, and Hans J. Jakobsen pp 9144–9149 DOI: 10.1021/jp9922615

Quantum Studies of Acetylene Adsorption on Ice Surface A. Allouche pp 9150–9153 DOI: 10.1021/jp992317v

Photochemistry of HNCO in Solid Xe:  Channels of UV Photolysis and Creation of H2NCO Radicals Mika Pettersson, Leonid Khriachtchev, Santtu Jolkkonen, and Markku Räsänen pp 9154–9162 DOI: 10.1021/jp992224d

Issue 46

Hydrogen Bond Strength and Acidity. Structural and Energetic Correlations for Acetylides and Alcohols Michael L. Chabinyc and John I. Brauman pp 9163–9166 DOI: 10.1021/jp992852v

Hole Transfer Equilibrium in Rigidly Linked Bichromophoric Molecules L. Chen, N. Qi, A. Houmam, Danial D. M. Wayner, Stephen J. Weininger, and W. Grant McGimpsey pp 9167–9173 DOI: 10.1021/jp9922211 Supporting Info

Nanosecond Laser Flash Photolysis and Steady-State Photolysis Studies of Benzyltrimethylsilane and Trimethylsilyldiphenylmethane Hiroshi Hiratsuka, Satoshi Kobayashi, Takeshi Minegishi, Masaki Hara, Tetsuo Okutsu, and Shinji Murakami pp 9174–9183 DOI: 10.1021/jp9920186

Evidence for π−π Interactions in the S1 State of Zinc Porphyrin Dimers Revealed by Picosecond Time-Resolved Resonance Raman Spectroscopy Satoru Nakashima, Seiji Taniguchi, Tadashi Okada, Atsuhiro Osuka, Yasuhisa Mizutani, and Teizo Kitagawa pp 9184–9189 DOI: 10.1021/jp992067i

Structure and Energetics of Vinoxide and the X(2A‘ ‘) and A(2A‘) Vinoxy Radicals Leah S. Alconcel, Hans-Jürgen Deyerl, Veysel Zengin, and Robert E. Continetti pp 9190–9194 DOI: 10.1021/jp992126s

Penning Ionization Electron Spectroscopic and Ab Initio Study of the Interaction and Ionization of HNCO and HNCS with He*(23S) Metastable and Li(22S) Ground State Atoms Tibor Pasinszki, Naoki Kishimoto, and Koichi Ohno pp 9195–9203 DOI: 10.1021/jp992174c

Conformational Dynamics of 5,11,17,23-Tetra-p-tert-butyl-25,27-di(N,N- diethylaminocarbonyl)methoxy-26,28-dimethoxycalix[4]arene and Its Kinetics and Mechanisms of the Cesium Cation Complexation in Solution Studied by 1H, 13C, and 133Cs NMR Spectroscopy Urs C. Meier and Christian Detellier pp 9204–9210 DOI: 10.1021/jp9847235 Supporting Info

Static SIMS Studies of Reactions on Mimics of Polar Stratospheric Clouds III:  Mechanism of Chlorine Nitrate Decomposition and Reaction Heather A. Donsig, Dawn Herridge, and John C. Vickerman pp 9211–9220 DOI: 10.1021/jp9910284

Mass-Independent Oxygen Isotope (16O, 17O, 18O) Fractionation Found in Hx, Ox Reactions Joel Savarino and Mark H. Thiemens pp 9221–9229 DOI: 10.1021/jp991221y

Atmospheric Oxidation of Fluorinated Ethers, E143a (CF3OCH3), E134 (CHF2OCHF2), and E125 (CHF2OCF3) David A. Good, Mike Kamboures, Randy Santiano, and Joseph S. Francisco pp 9230–9240 DOI: 10.1021/jp991979h

Direct Observation of Hydrogen Atom Adducts to Nitromethane and Methyl Nitrite. A Variable-Time Neutralization−Reionization Mass Spectrometric and ab Initio/RRKM Study Miroslav Polášek and František Tureek pp 9241–9251 DOI: 10.1021/jp991984l Supporting Info

The Gas-Phase Kinetics of Reactions of Alkali Metal Atoms with Nitric Oxide A. Goumri, J.-D. R. Rocha, Ashutosh Misra, and Paul Marshall pp 9252–9258 DOI: 10.1021/jp992350h

Heterogeneous Chemistry of Acetone in Sulfuric Acid Solutions:  Implications for the Upper Troposphere Sean M. Kane, Raimo S. Timonen, and Ming-Taun Leu pp 9259–9265 DOI: 10.1021/jp9926692

Structure of Cationized Arginine (Arg·M+, M = H, Li, Na, K, Rb, and Cs) in the Gas Phase:  Further Evidence for Zwitterionic Arginine Rebecca A. Jockusch, William D. Price, and Evan R. Williams pp 9266–9274 DOI: 10.1021/jp9931307

Equilibrium Structure and Stability of AlCn (n = 2, 3) and AlCnN (n = 1, 2) Species Xiang'e Zheng, Zhizhong Wang, and Auchin Tang pp 9275–9279 DOI: 10.1021/jp990569q

Effect of Para Substituents on the Molecular and Electronic Structures of Sterically Congested Triplet Diphenylcarbenes Yingmo Hu, Katsuyuki Hirai, and Hideo Tomioka pp 9280–9284 DOI: 10.1021/jp991576h

Reduction Behavior of the Early Actinyl Ions in Aqueous Solution Valérie Vallet, Laurent Maron, Bernd Schimmelpfennig, Thierry Leininger, Christian Teichteil, Odd Gropen, Ingmar Grenthe, and Ulf Wahlgren pp 9285–9289 DOI: 10.1021/jp991609t

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods Iris Antes and Walter Thiel pp 9290–9295 DOI: 10.1021/jp991771w Supporting Info

Thermochemical Characterization of Seaborgium Compounds in Gas Adsorption Chromatography B. Eichler, A. Türler, and H. W. Gäggeler pp 9296–9306 DOI: 10.1021/jp9917751

Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations:  An ab Initio SCF Study Pratim K. Chattaraj, Patricio Fuentealba, Pablo Jaque, and Alejandro Toro-Labbé pp 9307–9312 DOI: 10.1021/jp9918656

Valence State Atoms in Molecules. 5. Universal Scaling of the Inner Branch of Fifty RKR Potential Energy Curves. Comparison of the Valence State, Morse, and Rydberg Curves Devon O. Niel Gardner and László von Szentpály pp 9313–9322 DOI: 10.1021/jp991864d

Ab Initio Molecular Orbital Study of the N(2D) + HCN(1Σ) Reaction Yuzuru Kurosaki and Toshiyuki Takayanagi pp 9323–9329 DOI: 10.1021/jp9920848

Intramolecular Dihydrogen Bonding in Main Group Elements. Connection with Dehydrogenation Reactions Sudhir A. Kulkarni pp 9330–9335 DOI: 10.1021/jp992206w

Enthalpies of Formation of N-Substituted Pyrazoles and Imidazoles Otilia Mó and Manuel YáñezMaría Victoria Roux, Pilar Jiménez, and Juan Z. DávalosManuel A. V. Ribeiro da Silva, Maria das Dores M. C. Ribeiro da Silva, M. Agostinha R. Matos, and Luisa M. P. F. AmaralAna Sánchez-MigallónPilar Cabildo and Rosa ClaramuntJosé ElgueroJoel F. Liebman pp 9336–9344 DOI: 10.1021/jp992244f

Steric Course and Mechanism of the Water Exchange of the Ruthenium(III) Aqua Pentaammine Ion François P. Rotzinger pp 9345–9348 DOI: 10.1021/jp992249c Supporting Info

Intersystem Crossings in Model Energetic Materials M. Riad Manaa and Laurence E. Fried pp 9349–9354 DOI: 10.1021/jp992460o

A Density Functional Theory Study of the Gas-Phase Hydrolysis of Dinitrogen Pentoxide James A. Snyder, Denise Hanway, Julio Mendez, Alan J. Jamka, and Fu-Ming Tao pp 9355–9358 DOI: 10.1021/jp992526f

Electronic and Geometrical Structure of the Sc[BO]+ Cation. An Ab Initio Investigation Aristotle Papakondylis and Aristides Mavridis pp 9359–9363 DOI: 10.1021/jp992585t

The Radical Transformation in Artemisinin:  A DFT Study Jiande Gu, Kaixian Chen, Hualiang Jiang, and Jerzy Leszczynski pp 9364–9369 DOI: 10.1021/jp992577c

An Efficient Deformation-Based Global Optimization Method (Self-Consistent Basin-to-Deformed-Basin Mapping (SCBDBM)). Application to Lennard-Jones Atomic Clusters Jarosław Pillardy, Adam Liwo, and Harold A. Scheraga pp 9370–9377 DOI: 10.1021/jp992741w

Ground and Triplet Excited Structures and Spectroscopic Properties of Halogenated Zinc meso-Tetraphenylporphyrin Kiet A. Nguyen, Paul N. Day, and Ruth Pachter pp 9378–9382 DOI: 10.1021/jp993208j Supporting Info

Issue 47

Workshop on Time-Dependent Quantum Molecular Dynamics p 9383 DOI: 10.1021/jp993527a

Generalization of the Linearized Approximation to the Semiclassical Initial Value Representation for Reactive Flux Correlation Functions William H. Miller pp 9384–9387 DOI: 10.1021/jp9915275

A Direct Transition State Theory Based Study of Methyl Radical Recombination Kinetics Stephen J. KlippensteinLawrence B. Harding pp 9388–9398 DOI: 10.1021/jp991574x

Improvement of the Internal Consistency in Trajectory Surface Hopping Jian-Yun Fang and Sharon Hammes-Schiffer pp 9399–9407 DOI: 10.1021/jp991602b

Time-Domain and Tunneling Pictures of Nonadiabatic Induced Electron Ejection in Molecular Anions Jack Simons pp 9408–9416 DOI: 10.1021/jp9917603

Short-Range Coherence in the Energy Transfer of Photosynthetic Light-Harvesting Systems Jonaki RayNancy Makri pp 9417–9422 DOI: 10.1021/jp9917143

Electron Dynamics in Dendrimers T. Sean Elicker and Deborah G. Evans pp 9423–9431 DOI: 10.1021/jp991606g

Computer Simulation of the Excited State Dynamics of Betaine-30 in Acetonitrile John Lobaugh and Peter J. Rossky pp 9432–9447 DOI: 10.1021/jp991604w

Quantum Wave Packet Study of Nonadiabatic Effects in O(1D) + H2 → OH + H Stephen K. GrayCarlo PetrongoloKaren Drukker and George C. Schatz pp 9448–9459 DOI: 10.1021/jp991601j

Electronic Coherence in Mixed-Valence Systems:  Spectral Analysis Younjoon Jung, Robert J. Silbey, and Jianshu Cao pp 9460–9468 DOI: 10.1021/jp9917594

Semiclassical Wave Packet Dynamics with Electronic Structure Computed on the Fly:  Application to Photophysics of Electronic Excited States in Condensed Phase Alfredo E. Cárdenas, Roman Krems, and Rob D. Coalson pp 9469–9474 DOI: 10.1021/jp991761v

Propagation Matrices from the Finite Element Method Bjørn R. Jensen and Jan Linderberg pp 9475–9478 DOI: 10.1021/jp991838f

Forward−Backward Semiclassical Dynamics with Linear Scaling Jiushu ShaoNancy Makri pp 9479–9486 DOI: 10.1021/jp991837n

Forward−Backward Semiclassical Calculation of Spectral Line Shapes:  I2 in a Rare Gas Cluster Oliver KühnNancy Makri pp 9487–9493 DOI: 10.1021/jp991836v

Quantum Dynamics and Vibrational Relaxation S. A. Egorov, K. F. Everitt, and J. L. Skinner pp 9494–9499 DOI: 10.1021/jp9919314

On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. I. Sensitivity Analysis Ward H. Thompson pp 9500–9505 DOI: 10.1021/jp992021p

On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. II. Inversion of Spectra in Model Systems Ward H. Thompson pp 9506–9511 DOI: 10.1021/jp992022h

Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter:  Solid p-H2/Li and p-H2/B Soonmin Jang, Seogjoo Jang, and Gregory A. Voth pp 9512–9520 DOI: 10.1021/jp992098d

Dimensional Strategies and the Minimization Problem:  Barrier-Avoiding Algorithms Daniel B. Faken, A. F. Voter, David L. Freeman, and J. D. Doll pp 9521–9526 DOI: 10.1021/jp9920949

A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials Seogjoo Jang, Charles D. Schwieters, and Gregory A. Voth pp 9527–9538 DOI: 10.1021/jp992190+

Classical Approximation to Nonradiative Electronic Relaxation in Condensed Phase Systems Eran Rabani, S. A. Egorov, and B. J. Berne pp 9539–9544 DOI: 10.1021/jp992189a

Toward an ab Initio Treatment of the Time-Dependent Schrödinger Equation of Molecular Systems Yngve Öhrn and Erik Deumens pp 9545–9551 DOI: 10.1021/jp992434q

Vibrational Dynamics of the I3 Radical:  A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum C. J. Margulis, D. A. Horner, S. Bonella, and D. F. Coker pp 9552–9563 DOI: 10.1021/jp992596m

Classical Approximation to Nonradiative Electronic Relaxation in Condensed Phase Systems Eran Rabani, S. A. Egorov, and B. J. Berne: p 9564 DOI: 10.1021/jp993717l

Issue 48

Novel Rare Gas Ions BXe+, BKr+, and BAr+ Formed in a Halogen/Rare Gas Exchange Reaction Jere T. Koskinen and R. Graham Cooks pp 9565–9568 DOI: 10.1021/jp993091z

Preparation of Less Volatile Solute Molecules and Clusters in the Gas Phase through Selective Vibrational Excitation of Solvent in Liquid Beam of Solution Noriko Horimoto, Jun-ya Kohno, Fumitaka Mafuné, and Tamotsu Kondow pp 9569–9572 DOI: 10.1021/jp992848j

When Gold Is Not Noble:  Nanoscale Gold Catalysts A. Sanchez, S. Abbet, U. Heiz, W.-D. Schneider, H. Häkkinen, R. N. Barnett, and Uzi Landman pp 9573–9578 DOI: 10.1021/jp9935992

Computer Simulation Study of the Density and Temperature Dependence of Fundamental and Overtone Vibrational Dephasing in Nitrogen:  Interplay between Different Mechanisms of Dephasing N. Gayathri and B. Bagchi pp 9579–9590 DOI: 10.1021/jp9915533

Spatially Resolved Thermalization Dynamics of Electronically Photoexcited Azulene Probed by a Molecular Integrated Thermometer Toshiya Okazaki, Noboru Hirota, Toshi Nagata, Atsuhiro Osuka, and Masahide Terazima pp 9591–9600 DOI: 10.1021/jp991000s

Intramolecular Electron Hopping in Double Carbazole Molecules Studied by the Fluorescence-Detected Magnetic Field Effect N. Kh. Petrov and M. V. AlfimovM. F. Budyka and T. N. GavrishovaH. Staerk pp 9601–9604 DOI: 10.1021/jp9917796

Two-Photon Ionization of 1,5-Anthraquinonedisulfonate via Photoinduced Electron Transfer Martin Goez and Valentin Zubarev pp 9605–9613 DOI: 10.1021/jp992118b

Effects of Matrix Temperature and Rigidity on the Electronic Properties of Solvatochromic Molecules:  Electroabsorption of Coumarin 153 Arindam Chowdhury, Sarah A. Locknar, Lavanya L. Premvardhan, and Linda A. Peteanu pp 9614–9625 DOI: 10.1021/jp992567b

Quantum Yield Switching of Fluorescence by Selectively Bridging Single and Double Bonds in Chalcones:  Involvement of Two Different Types of Conical Intersections Knut Rurack, Marina L. Dekhtyar, Julia L. Bricks, Ute Resch-Genger, and Wolfgang Rettig pp 9626–9635 DOI: 10.1021/jp992878m

A Tyrosyl Radical in an Irradiated Single Crystal of N-Acetyl-l-tyrosine Studied by X-band cw-EPR, High-Frequency EPR, and ENDOR Spectroscopies Alberto Mezzetti, Anna Lisa Maniero, Marina Brustolon, and Giovanni GiacomettiLouis Claude Brunel pp 9636–9643 DOI: 10.1021/jp9903763

Ground-State Proton-Transfer Tautomer of the Salicylate Anion D. M. Friedrich, Z. Wang, and A. G. JolyK. A. PetersonP. R. Callis pp 9644–9653 DOI: 10.1021/jp990405+

Molecular Structure of Dimethyl Sulfoxide in DMSO-Intercalated Kaolinites at 298 and 77 K Ray L. Frost, Janos Kristof, Erzsebet Horvath, and J. Theo Kloprogge pp 9654–9660 DOI: 10.1021/jp991763f

Low-Temperature Matrix Isolation Studies of BCl(N3)2:  Infrared Spectra and Photolysis Processes Michael J. Travers, Erika L. Eldenburg, and Julanna V. Gilbert pp 9661–9668 DOI: 10.1021/jp991898l

Experimental and Theoretical Study of the Spin−Spin Coupling Tensors in Methylsilane Jaakko Kaski, Perttu Lantto, Tapio T. Rantala, Jyrki Schroderus, Juha Vaara, and Jukka Jokisaari pp 9669–9677 DOI: 10.1021/jp9920491

Luminescence of N-Arylbenzamides in Low-Temperature Glasses Frederick D. Lewis and Weizhong Liu pp 9678–9686 DOI: 10.1021/jp9927294 Supporting Info

ZEKE and Hole-Burning Spectroscopy of the Rotational Isomers of Resorcinol·CO Wolf D. Geppert, Caroline E. H. Dessent, and Klaus Müller-Dethlefs pp 9687–9692 DOI: 10.1021/jp992566j

Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory Attila BércesTomoo NukadaPeter Margl and Tom Ziegler pp 9693–9701 DOI: 10.1021/jp992612f

A Novel Application of para H2:  the Reversible Addition/Elimination of H2 at a Ru3 Cluster Revealed by the Enhanced NMR Emission Resonance from Molecular Hydrogen S. Aime, W. Dastrù, R. Gobetto, A. Russo, A. Viale, and D. Canet pp 9702–9705 DOI: 10.1021/jp992668+

Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue:  Hydrogen Bonding in 2-Amino-1-phenylethanol and Its Singly Hydrated Complex Richard J. Graham, Romano T. Kroemer, Michel Mons, Evan G. Robertson, Lavina C. Snoek, and John P. Simons pp 9706–9711 DOI: 10.1021/jp992903o

Electronic Spectra of the Carbon Chain Anions C2n-1H- (n = 5−8) in the Gas Phase M. Tulej, F. Güthe, M. Schnaiter, M. V. Pachkov, D. A. Kirkwood, and J. P. MaierG. Fischer pp 9712–9716 DOI: 10.1021/jp992927v

Investigation of the Heterogeneous Reactivity of HCl, HBr, and HI on Ice Surfaces Stephen B. BaroneMark A. Zondlo and Margaret A. Tolbert pp 9717–9730 DOI: 10.1021/jp990400c

Analysis of Tertiary Butyl Radical + O2, Isobutene + HO2, Isobutene + OH, and Isobutene−OH Adducts + O2:  A Detailed Tertiary Butyl Oxidation Mechanism Chiung-Ju Chen and Joseph W. Bozzelli pp 9731–9769 DOI: 10.1021/jp991227n Supporting Info

Atmospheric Lifetimes and Global Warming Potentials of Hydrofluoroethers:  Reactivity toward OH, UV Spectra, and IR Absorption Cross Sections Vladimir L. Orkin, Eric Villenave, Robert E. Huie, and Michael J. Kurylo pp 9770–9779 DOI: 10.1021/jp991741t

Effect of Methyl Ketones in the Belousov−Zhabotinskii Reaction Igal Berenstein, Jesús Ágreda, and Daniel Barragán pp 9780–9782 DOI: 10.1021/jp9921304

Classical Dynamics Study of the Unimolecular Decomposition of CH3SH+ Emilio Martínez-Núñez and Saulo A. Vázquez pp 9783–9793 DOI: 10.1021/jp992243n

Pyrene Photochemistry in Solid n-Alkane Matrices:  Comparisons with Liquid-Phase Reactions Oscar E. Zimerman and Richard G. Weiss pp 9794–9804 DOI: 10.1021/jp992339h

Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2OH, CH3CD2OH, and CD3CH2OH between 295 and 600 K Craig A. TaatjesLene K. Christensen, Michael D. Hurley, and Timothy J. Wallington pp 9805–9814 DOI: 10.1021/jp992465l

Anisole as an Ambidentate Ligand:  Ab Initio Molecular Orbital Study of Alkali Metal Cations Binding to Anisole John B. Nicholas and Benjamin P. Hay pp 9815–9820 DOI: 10.1021/jp990570p

Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine Peter Weber and Jeffrey R. Reimers pp 9821–9829 DOI: 10.1021/jp991403s

Ab Initio and Density-Functional Calculations of the Vibrational Structure of the Singlet and Triplet Excited States of Pyrazine Peter Weber and Jeffrey R. Reimers pp 9830–9841 DOI: 10.1021/jp991404k Supporting Info

Effects of Reduced Coordination Number for Ca on the Electron Redistribution during Ca−O−Si Bridge Bonding from CaO or Ca(OH)2 and SiO2 Yasuhiro Fujiwara, Tetsuhiko Isobe, and Mamoru SennaJunzo Tanaka pp 9842–9846 DOI: 10.1021/jp9913968

G2(MP2) Molecular Orbital Study of [H3AlXH3]- (X = C, Si, and Ge) and H3AlYH3 (Y = N, P, and As) Complexes Hafid Anane, Abdellah Jarid, and Abderrahim Boutalib pp 9847–9852 DOI: 10.1021/jp991445g

Isomerism and Novel Magnetic Order in Mn13 Cluster S. K. Nayak and M. NooijenP. Jena pp 9853–9856 DOI: 10.1021/jp992581o

A Novel Approach Using DFT to Explain the Selective Permeation of Small Gaseous Molecules through Y-Type Zeolite Membrane Abhijit Chatterjee and Takashi Iwasaki pp 9857–9863 DOI: 10.1021/jp991453x

A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid Christopher S. Page, Manuela Merchán, and Luis Serrano-AndrésMassimo Olivucci pp 9864–9871 DOI: 10.1021/jp991657d

Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations Wijnand T. M. Mooij, Frans B. van Duijneveldt, Jeanne G. C. M. van Duijneveldt-van de Rijdt, and Bouke P. van Eijck pp 9872–9882 DOI: 10.1021/jp991641n Supporting Info

Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction Wijnand T. M. Mooij, Bouke P. van Eijck, and Jan Kroon pp 9883–9890 DOI: 10.1021/jp991640v

Competitive Gas-Phase Solvation of Alkali Metal Ions by Water and Methanol Steen Brøndsted NielsenMichel MasellaPaul Kebarle pp 9891–9898 DOI: 10.1021/jp9918499

Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) Ions. A Density Functional Theory Study Michael Hartmann, Timothy Clark, and Rudi van Eldik pp 9899–9905 DOI: 10.1021/jp9918508 Supporting Info

Successive Change in Conformation Caused by p-Y Groups in 1-(MeSe)-8-(p-YC6H4Se)C10H6:  Role of Linear Se···Se−C Three-Center−Four-Electron versus n(Se)···n(Se) Two-Center−Four-Electron Nonbonded Interactions Warô Nakanishi, Satoko Hayashi, and Tetsutaro Uehara pp 9906–9912 DOI: 10.1021/jp991910+ Supporting Info

Benzyne Thermochemistry:  A Benchmark ab Initio Study Roland Lindh, Anders Bernhardsson, and Martin Schütz pp 9913–9920 DOI: 10.1021/jp991919b

Electronic Structure of the Fluorinated Fullerene C60F48 L. G. Bulusheva, A. V. Okotrub, and O. V. Boltalina pp 9921–9924 DOI: 10.1021/jp992037f

Classical Trajectory Calculations of Collision Energy Dependence of Partial Penning Ionization Cross Sections for He*(23S) + CH3CN → He + CH3CN+ + e- Tetsuji Ogawa and Koichi Ohno pp 9925–9930 DOI: 10.1021/jp992058+

Theoretical Studies of B2Lin (n = 1−4) Gantasala Naga Srinivas, Tracy P. Hamilton, Jerry A. Boatz, and Koop Lammertsma pp 9931–9937 DOI: 10.1021/jp992105y Supporting Info

C60 as Photosensitizing Electron-Transfer Mediator for Ion-Pair Charge-Transfer Complexes between Borate Anions and Methyl Viologen Dication Toshifumi Konishi, Mamoru Fujitsuka, Osamu Ito, Yasumasa Toba, and Yoshiharu Usui pp 9938–9942 DOI: 10.1021/jp9921856

Infrared and Ultraviolet Spectroscopy of Water-Containing Clusters of Indole, 1-Methylindole, and 3-Methylindole Joel R. Carney and Timothy S. Zwier pp 9943–9957 DOI: 10.1021/jp992222t

Site Dependence of the Binding Energy of Water to Indole: Microscopic Approach to the Side Chain Hydration of Tryptophan Michel Mons, Iliana Dimicoli, Benjamin Tardivel, François Piuzzi, Valérie Brenner, and Philippe Millié pp 9958–9965 DOI: 10.1021/jp992285b

A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Markéta Munzarová and Martin Kaupp pp 9966–9983 DOI: 10.1021/jp992303p

Protonated Ozone:  Structure, Energetics, and Nonadiabatic Effects Michele Ceotto, Franco A. Gianturco, and David M. Hirst pp 9984–9994 DOI: 10.1021/jp9923769

Infrared Spectral, Structural, and Conformational Studies of Zwitterionic l-Tryptophan Xiaolin Cao and Gad Fischer pp 9995–10003 DOI: 10.1021/jp992421c

C−H Activation at a Cationic Platinum (II) Center:  A Quantum Chemical Investigation Hanne Heiberg, Ole Swang, Olav B. Ryan, and Odd Gropen pp 10004–10008 DOI: 10.1021/jp992484v

Quadrupole and Octopole Moments of Heteroaromatic Rings Robert J. Doerksen and Ajit J. Thakkar pp 10009–10014 DOI: 10.1021/jp992524v Supporting Info

Binding Free Energy and Extraction Selectivity Calculations of Anisole and Phenanthroline Spherands Jaroslav Vacek and Peter A. Kollman pp 10015–10020 DOI: 10.1021/jp993174f

Issue 49

In Recognition of Kent Wilson's Contributions p 10021 DOI: 10.1021/jp993756x

Summing Up Kent R. Wilson pp 10022–10027 DOI: 10.1021/jp9923825

Colleagues p 10028 DOI: 10.1021/jp992254g

Selected Bibliography for Kent R. Wilson pp 10029–10034 DOI: 10.1021/jp992293s

Electron Transfer to SF6 and Oriented CH3Br Sean A. Harris, Susan D. Wiediger, and Philip R. Brooks pp 10035–10041 DOI: 10.1021/jp9919664

Alignment and Orientation Effects in Sr Energy Pooling Harold V. Parks and Stephen R. Leone pp 10042–10048 DOI: 10.1021/jp991743d

Stimulated Photon Echoes from Amide I Vibrations Peter Hamm, Manho Lim, William F. DeGrado, and Robin M. Hochstrasser pp 10049–10053 DOI: 10.1021/jp9917650

The Pure Rotational Spectrum of Solvated HCl:  Solute−Bath Interaction Strength and Dynamics Bret N. Flanders, Xiaoming Shang, and Norbert F. SchererDaniel Grischkowsky pp 10054–10064 DOI: 10.1021/jp992036n

Early-Time Dynamics of the Photoexcited Hydrated Electron Andrius Baltuška, Michel F. Emde, Maxim S. Pshenichnikov, and Douwe A. Wiersma pp 10065–10082 DOI: 10.1021/jp992482a

How Does Vibrational Energy Flow Fill the Molecular State Space? V. Wong and M. Gruebele pp 10083–10092 DOI: 10.1021/jp9919361

Femtosecond Real-Time Probing of Reactions. 24. Time, Velocity, and Orientation Mapping of the Dynamics of Dative Bonding in Bimolecular Electron Transfer Reactions Dongping Zhong, Thorsten M. Bernhardt, and Ahmed H. Zewail pp 10093–10117 DOI: 10.1021/jp9919359

Control of THz Emission from Stark Wave Packets Jeffrey L. Krause and Kenneth J. Schafer pp 10118–10125 DOI: 10.1021/jp992144+

Envelope-Flip Dynamics in CpCo(Diene) Complexes:  an ab Initio Quantum Mechanical Study Kim K. Baldridge, Joseph M. O'Connor, Ming-Chou Chen, and Jay S. Siegel pp 10126–10131 DOI: 10.1021/jp992322z

Molecular Dynamics Simulations of Carbon Monoxide Dissociation from Heme a3 in Cytochrome c Oxidase from Paracoccus Denitrificans Jean-Christophe Lambry, Marten H. Vos, and Jean-Louis Martin pp 10132–10137 DOI: 10.1021/jp992587d

Spatial Imaging of Singlet Energy Migration in Perylene Bis(phenethylimide) Thin Films David M. Adams, Josef Kerimo, Donald B. O'Connor, and Paul F. Barbara pp 10138–10143 DOI: 10.1021/jp992143h

Speed-Dependent Photofragment Orientation in the Photodissociation of OCS at 223 nm Zee Hwan Kim, Andrew J. Alexander, and Richard N. Zare pp 10144–10148 DOI: 10.1021/jp991988q

Electronic Control of Site Selective Reactivity:  A Model Combining Charge Migration and Dissociation F. Remacle and R. D. LevineE. W. Schlag and R. Weinkauf pp 10149–10158 DOI: 10.1021/jp991853k

Quantum Monte Carlo Simulation Studies of the Structures of the Liquid−Vapor Interfaces of Sn and Pb Stuart A. Rice and Meishan Zhao pp 10159–10165 DOI: 10.1021/jp991669z

Toward Strong Field Mode-Selective Chemistry T. C. Weinacht, J. L. White, and P. H. Bucksbaum pp 10166–10168 DOI: 10.1021/jp991977x

Organic Peroxyl Radical Photolysis in the Near-Infrared:  Effects on Tropospheric Chemistry Gregory J. FrostG. Barney Ellison and Veronica Vaida pp 10169–10178 DOI: 10.1021/jp9917547

Driving High Threshold Chemical Reactions by Cluster-Surface Collisions:  Molecular Dynamics Simulations for CH3I Clusters Haya KornweitzT. Raz and R. D. Levine pp 10179–10186 DOI: 10.1021/jp991823h

Molecular Dipole Function Inversion from Time Dependent Probability Density and Electric Field Data Wusheng Zhu and Herschel Rabitz pp 10187–10193 DOI: 10.1021/jp991767k

Synthesis and Ultrafast Study of Cysteine- and Glutathione-Capped Ag2S Semiconductor Colloidal Nanoparticles Michael C. Brelle, Jin Z. Zhang, Liem Nguyen, and Rajesh K. Mehra pp 10194–10201 DOI: 10.1021/jp991999j

Vibrational Coherence in Electron Donor−Acceptor Complexes I. V. Rubtsov and K. Yoshihara pp 10202–10212 DOI: 10.1021/jp991998r

Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design Heather A. Carlson, Kevin M. Masukawa, and J. Andrew McCammon pp 10213–10219 DOI: 10.1021/jp991997z Supporting Info

Comparison of the Photoinduced Electron Transfer Reaction in a Rigid Cyclophane and Its Corresponding Bimolecular Donor/Acceptor Complex Stuart H. Pullen, Shannon L. Studer-Martinez, Maurice D. Edington, Amanda L. Harris, Alan Long, Steven W. Baldwin, Heinz A. Staab, and John D. Simon pp 10220–10225 DOI: 10.1021/jp991973s

Control and Characterization of Intramolecular Dynamics with Chirped Femtosecond Three-Pulse Four-Wave Mixing Igor Pastirk, Vadim V. Lozovoy, Bruna I. Grimberg, Emily J. Brown, and Marcos Dantus pp 10226–10236 DOI: 10.1021/jp9919765

Three-Body Dissociation Dynamics of Excited States of O3(D2O) A. K. Luong, T. G. Clements, and R. E. Continetti pp 10237–10243 DOI: 10.1021/jp991975c

Photodissociation Dynamics of Gas-Phase BrICl- and IBr2- Anions Andrei Sanov, Todd Sanford, Laurie J. Butler, Jiri Vala, Ronnie Kosloff, and W. Carl Lineberger pp 10244–10254 DOI: 10.1021/jp9920803

Temperature-Dependent Size-Controlled Nucleation and Growth of Gold Nanoclusters Mona B. Mohamed, Zhong L. Wang, and Mostafa A. El-Sayed pp 10255–10259 DOI: 10.1021/jp9919720

Direct Visualization of Collective Wavepacket Dynamics Richard M. Koehl, Satoru Adachi, and Keith A. Nelson pp 10260–10267 DOI: 10.1021/jp9922007

Unimolecular Reaction Rate Constants of NO2 Just above D0 I. Bezel, D. Stolyarov, and C. Wittig pp 10268–10273 DOI: 10.1021/jp992575s

Transfer of a Tetramethylammonium Ion across the Water−Nitrobenzene Interface:  Potential of Mean Force and Nonequilibrium Dynamics Karl Schweighofer and Ilan Benjamin pp 10274–10279 DOI: 10.1021/jp991967w

Manipulating Molecules via Combined Static and Laser Fields Bretislav Friedrich and Dudley Herschbach pp 10280–10288 DOI: 10.1021/jp992131w

Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water Soonmin Jang, Youngshang Pak, and Gregory A. Voth pp 10289–10293 DOI: 10.1021/jp9925177

Scaling of Fluorescence Stokes Shift and Superradiance Coherence Size in Disordered Molecular Aggregates Vladimir Chernyak, Torsten Meier, Eugene Tsiper, and Shaul Mukamel pp 10294–10299 DOI: 10.1021/jp991893o

Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion Steven J. StuartB. J. Berne pp 10300–10307 DOI: 10.1021/jp991671q

Thermal and Microcanonical Rates of Unimolecular Reactions from an Energy Diffusion Theory Approach Yin Guo and Donald L. ThompsonWilliam H. Miller pp 10308–10311 DOI: 10.1021/jp991592e

H2 Production in the 440-nm Photodissociation of Glyoxal L. M. Dobeck, H. M. Lambert, W. Kong, P. J. Pisano, and P. L. Houston pp 10312–10323 DOI: 10.1021/jp992333s

Photodissociation Dynamics of Methanol at 157 nm S. Harich, J. J. Lin, Y. T. Lee, and X. Yang pp 10324–10332 DOI: 10.1021/jp991987y

Optimized Imploding Waves in the Coherent Control of Bimolecular Processes:  Atom−Rotor Scattering Einat Frishman and Moshe ShapiroPaul Brumer pp 10333–10342 DOI: 10.1021/jp9922920

Calculations of the Absorption Spectrum of Chromone Robert Polly and Peter R. Taylor pp 10343–10347 DOI: 10.1021/jp992357z

Probing Solvation and Reaction Coordinates of Ultrafast Photoinduced Electron-Transfer Reactions Using Nonlinear Spectroscopies:  Rhodamine 6G in Electron-Donating Solvents Qing-Hua Xu, Gregory D. Scholes, Mino Yang, and Graham R. Fleming pp 10348–10358 DOI: 10.1021/jp991852s

On the Interplay of Control Fields and Spontaneous Emission in Laser Cooling David J. Tannor and Allon Bartana pp 10359–10363 DOI: 10.1021/jp992544x

Clustering of Charged Adsorbates:  Scanning Tunneling Microscopy Observations of Chlorine on Gallium-Rich GaAs(001)-c(8×2) James G. McLean, Peter Kruse, Guo-Ping Jiang, Harry E. Ruda, and Andrew C. Kummel pp 10364–10368 DOI: 10.1021/jp9919967

Role of Pulse Phase and Direction in Two-Dimensional Optical Spectroscopy Dorine Keusters, Howe-Siang Tan, and Warren S. Warren pp 10369–10380 DOI: 10.1021/jp992325b

Controlling the Femtochemistry of Fe(CO)5 M. Bergt, T. Brixner, B. Kiefer, M. Strehle, and G. Gerber pp 10381–10387 DOI: 10.1021/jp992541k

Speed-Dependent Alignment and Angular Distributions of O(1D2)from the Ultraviolet Photodissociation of N2O David W. Neyer, Albert J. R. Heck, and David W. ChandlerJanne M. Teule and Maurice H. M. Janssen pp 10388–10397 DOI: 10.1021/jp9922918

Molecular Mechanism of HF Acid Ionization in Water:  An Electronic Structure−Monte Carlo Study Koji AndoJames T. Hynes pp 10398–10408 DOI: 10.1021/jp992481i

Quantum Control of Molecular Wavepackets:  An Approximate Analytic Solution for the Strong-Response Regime Luís E. E. de Araujo and Ian A. Walmsley pp 10409–10416 DOI: 10.1021/jp992323r

Franck−Condon Factors as Spectral Probes of Polaron Structure David W. BrownAldo H. RomeroKatja Lindenberg pp 10417–10425 DOI: 10.1021/jp992035v

Ultrafast Infrared Studies of the Reaction Mechanism of Silicon−Hydrogen Bond Activation by η5-CpV(CO)4 Preston T. Snee, Haw Yang, Kenneth T. Kotz, Christine K. Payne, and Charles B. Harris pp 10426–10432 DOI: 10.1021/jp991964j

The Many Faces of Tunneling E. J. Heller pp 10433–10444 DOI: 10.1021/jp9924171

Persistence in Ozone Scaling under the Hurst Exponent as an Indicator of the Relative Rates of Chemistry and Fluid Mechanical Mixing in the Stratosphere A. F. Tuck, S. J. Hovde, and M. H. Proffitt pp 10445–10450 DOI: 10.1021/jp9915937

The Reactions of O(3P) with Alkenes:  The Formyl Radical Channel Zhiyuan Min, Teh-Hwa Wong, Robert Quandt, and Richard Bersohn pp 10451–10453 DOI: 10.1021/jp992198j

Photoinduced Reaction of Digermane with Si(111) Gregory J. Batinica and John E. Crowell pp 10454–10460 DOI: 10.1021/jp991978p

Slow Heterogeneous Charge Transfer Kinetics for the ClO2-/ClO2 Redox Couple at Platinum, Gold, and Carbon Electrodes. Evidence for Nonadiabatic Electron Transfer Namphol Sinkaset, Akane M. Nishimura, Josh A. Pihl, and William C. Trogler pp 10461–10469 DOI: 10.1021/jp992693f

Femtosecond Multiphoton Ionization Photoelectron Spectroscopy of the S2 State of Phenol Carolyn P. Schick, Scott D. Carpenter, and Peter M. Weber pp 10470–10476 DOI: 10.1021/jp992065y

Statistical Analyses and Theoretical Models of Single-Molecule Enzymatic Dynamics Gregory K. Schenter and H. Peter LuX. Sunney Xie pp 10477–10488 DOI: 10.1021/jp992324j

Two-Dimensional Electronic Correlation and Relaxation Spectra:  Theory and Model Calculations Sarah M. Gallagher Faeder and David M. Jonas pp 10489–10505 DOI: 10.1021/jp9925738

Ultrafast Solvation Processes in Polar Liquids Probed with Large Organic Molecules C. J. Bardeen, S. J. Rosenthal, and C. V. Shank pp 10506–10516 DOI: 10.1021/jp991974k

Electronic Absorption and Resonance Raman Spectroscopy from Ab Initio Quantum Molecular Dynamics M. Ben-Nun and Todd J. Martínez pp 10517–10527 DOI: 10.1021/jp992197r

Photoisomerization of trans-Stilbene in Moderately Compressed Gases:  Pressure-Dependent Effective Barriers A. Meyer, J. Schroeder, and J. Troe pp 10528–10539 DOI: 10.1021/jp992747l

Distance Dependence of Photoinduced Electron Transfer in Metalloporphyrin Dimers Carmita F. Portela, Jarmila Brunckova, Joseph L. Richards, Bernd Schöllhorn, Yassuko Iamamoto, Douglas Magde, Teddy G. Traylor, and Charles L. Perrin pp 10540–10552 DOI: 10.1021/jp991766s

The Fluorescence Dynamics of Single Molecules of Green Fluorescent Protein Erwin J. G. Peterman, Sophie Brasselet, and W. E. Moerner pp 10553–10560 DOI: 10.1021/jp991968o

Thermodynamics of Formation of the Triple Helix from Free Chains and from Template-Constrained Chains of Collagen-like Monodisperse Poly(Gly-Pro-Hyp) Structures Elsa Locardi, Juliann Kwak, Harold A. Scheraga, and Murray Goodman pp 10561–10566 DOI: 10.1021/jp9925435

Effect of Solute Orientation on Solvation Dynamics at the Air/Water Interface David Zimdars and Kenneth B. Eisenthal pp 10567–10570 DOI: 10.1021/jp992746t

Steepest Descent Path Study of Electron-Transfer Reactions Jianshu Cao pp 10571–10579 DOI: 10.1021/jp992066q

Vibrational Stark Spectroscopy 3. Accurate Benchmark ab Initio and Density Functional Calculations for CO and CN- Jeffrey R. Reimers and Noel S. Hush pp 10580–10587 DOI: 10.1021/jp992218h

The Projector-Augmented Plane Wave Method Applied to Molecular Bonding M. Valiev and J. H. Weare pp 10588–10601 DOI: 10.1021/jp9929770

Complementary Variational Approximations for Intermittency and Reaction Dynamics in Fluctuating Environments John J. Portman and Peter G. Wolynes pp 10602–10610 DOI: 10.1021/jp992334k

A Simple Theory of Optimal Coherent Control Ruixue Xu, Jixin Cheng, and YiJing Yan pp 10611–10618 DOI: 10.1021/jp991965b

Femtosecond Heterodyne-Detected Four-Wave-Mixing Studies of Deterministic Protein Motions. 1. Theory and Experimental Technique of Diffractive Optics-Based Spectroscopy Gregory D. GoodnoR. J. Dwayne Miller pp 10619–10629 DOI: 10.1021/jp992597e

Femtosecond Heterodyne-Detected Four-Wave-Mixing Studies of Deterministic Protein Motions. 2. Protein Response Gregory D. GoodnoVladimir Astinov and R. J. Dwayne Miller pp 10630–10643 DOI: 10.1021/jp993559y

Dynamics of the Reaction O(3P) + H2S → OH + SH. 1. Rotational, Λ Doublet, and Fine Structure Distributions in the OH(v‘ ‘ = 1) Product Matthew L. Costen, Gus Hancock, and Grant A. D. Ritchie pp 10644–10650 DOI: 10.1021/jp991989i

Dynamics of the Reaction O(3P) + H2S → OH + SH. 2. State-Resolved Differential Cross Sections and Angular Momentum Correlations Matthew L. Costen, Gus Hancock, and Grant A. D. Ritchie pp 10651–10663 DOI: 10.1021/jp991990h

How Does Vibrational Energy Flow Fill the Molecular State Space? V. Wong and M. Gruebele: p 10664 DOI: 10.1021/jp993510s

Early-Time Dynamics of the Photoexcited Hydrated Electron Andrius Baltuška, Michel F. Emde, Maxim S. Pshenichnikov, and Douwe A. Wiersma: p 10664 DOI: 10.1021/jp9940809

Issue 50

Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) Clusters Patrick Ayotte, Steen B. Nielsen, Gary H. Weddle, and Mark A. JohnsonSotiris S. Xantheas pp 10665–10669 DOI: 10.1021/jp991963r

A Mechanical Means to Produce Intense Beams of Slow Molecules Manish Gupta and Dudley Herschbach pp 10670–10673 DOI: 10.1021/jp993560x

Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules:  Role of Duschinsky Effect A. M. Mebel, M. Hayashi, K. K. Liang, and S. H. Lin pp 10674–10690 DOI: 10.1021/jp992429m

Theoretical Study of Two-Photon above Threshold Dissociation and Related Processes in Na2+ and Li2+ Sylvie MagnierMaurizio PersicoNaseem Rahman pp 10691–10698 DOI: 10.1021/jp9917291

Theory of the Self-Exchange Electron Transfer in the Dioxygen/Superoxide System in Water Ernst D. German, Alexander M. Kuznetsov, Irina Efremenko, and Moshe Sheintuch pp 10699–10707 DOI: 10.1021/jp9920141

IR Spectroscopy of Hydrogen-Bonded Methanol:  Vibrational and Structural Relaxation on the Femtosecond Time Scale R. Laenen, G. M. Gale, and N. Lascoux pp 10708–10712 DOI: 10.1021/jp9920747

Velocity of N2 upon Dissociation of N2O in N2O·(H2O)m Suketu R. Gandhi pp 10713–10718 DOI: 10.1021/jp992232u

Molecular Dynamics Study of Dielectric Properties of Water−Dimethyl Sulfoxide Mixtures Munir S. Skaf pp 10719–10729 DOI: 10.1021/jp992247s

Subpicosecond Ring Opening of 7-Dehydrocholesterol Studied by Ultrafast Spectroscopy Neil A. Anderson, Joseph J. Shiang, and Roseanne J. Sension pp 10730–10736 DOI: 10.1021/jp992267u

Investigation of the Solvation Dynamics of an Organic Dye in Polar Solvents Using the Femtosecond Transient Grating Technique Jean-Claude Gumy, Olivier Nicolet, and Eric Vauthey pp 10737–10743 DOI: 10.1021/jp992265+

Molecular Dynamics Study of Water−Acetonitrile Mixtures Raymond D. Mountain pp 10744–10748 DOI: 10.1021/jp992305+

Novel Information about Vibrational Relaxation in Liquids Using Time-Resolved Stokes Probing after Picosecond IR Excitation G. Seifert, R. Zürl, and H. Graener pp 10749–10754 DOI: 10.1021/jp992365f

Orientation-Dependent Electron Transfer Processes in Fullerene−Aniline Dyads K. George Thomas, V. Biju, D. M. Guldi, Prashant V. Kamat, and M. V. George pp 10755–10763 DOI: 10.1021/jp992369k

31P and 23Na Solid-State NMR Studies of Cation Dynamics in HT-Sodium Orthophosphate and the Solid Solutions (Na2SO4)x−(Na3PO4)1-x† Michael Witschas and Hellmut Eckert pp 10764–10775 DOI: 10.1021/jp992763i

Attack and Recoil Angle Dependence of the Li + HF → LiF + H Reaction at J = 0 Marcelo P. de MirandaStefano Crocchianti and Antonio Laganà pp 10776–10782 DOI: 10.1021/jp9928311

Temperature of Multibubble Sonoluminescence in Water Yuri T. Didenko, William B. McNamara III, and Kenneth S. Suslick pp 10783–10788 DOI: 10.1021/jp991524s

Circular Dichroic Triplet−Singlet Difference Spectroscopy. 1. Analysis of Dichroic Components in Optically Detected Magnetic Resonance Gabrielle M. Owen and Arnold J. Hoff pp 10789–10797 DOI: 10.1021/jp9915580

Radical Cation of 2,5-Dimethyl-2,4-hexadiene:  Resonance Raman Spectrum and Molecular Orbital Calculations Gurusamy Balakrishnan, Jesper F. Offersgaard, and Robert Wilbrandt pp 10798–10804 DOI: 10.1021/jp992071u

A More Reliable Absolute Shielding Scale for Chlorine:  Combined Experimental and Theoretical Approach Myrlene Gee, Roderick E. Wasylishen, and Aatto Laaksonen pp 10805–10812 DOI: 10.1021/jp9925841

Isotopic Studies, Structure and Modeling of the Nitrous Oxide−Acetylene Complex Rebecca A. Peebles, Sean A. Peebles, and Robert L. KuczkowskiHelen O. Leung pp 10813–10818 DOI: 10.1021/jp992672l

Photodecomposition of MnO4-: A Theoretical Study Gennady L. Gutsev, B. K. Rao, and P. Jena pp 10819–10824 DOI: 10.1021/jp992731v

Effects of Finite Rf Pulses and Sample Spinning Speed in Multiple-Quantum Magic-Angle Spinning (MQ-MAS) and Multiple-Quantum Quadrupolar Carr−Purcell−Meiboom−Gill Magic-Angle Spinning (MQ-QCPMG-MAS) Nuclear Magnetic Resonance of Half-Integer Quadrupolar Nuclei Flemming H. Larsen and Niels Chr. Nielsen pp 10825–10832 DOI: 10.1021/jp992798i

Ultraviolet Photoelectron Spectroscopy of o-, m-, and p-Halobenzyl Anions Joseph B. Kim, Paul G. Wenthold, and W. C. Lineberger pp 10833–10841 DOI: 10.1021/jp992817o Supporting Info

Photophysical Studies of 1,2-C70H2 Angelo F. Benedetto, Sergei M. Bachilo, R. Bruce Weisman, Jamie R. Nossal, and W. Edward Billups pp 10842–10845 DOI: 10.1021/jp9928412

Gas-Phase Reactions of Nickel and Nickel Oxide Clusters with Nitrogen Oxides. 3. Reactions of Cations with Nitric Oxide W. D. Vann, R. C. Bell, and A. W. Castleman, Jr. pp 10846–10850 DOI: 10.1021/jp992893r

Raman Spectroscopic Study on Acetic Acid Clusters in Aqueous Solutions:  Dominance of Acid−Acid Association Producing Microphases Nobuyuki Nishi, Takakazu Nakabayashi, and Kentaroh Kosugi pp 10851–10858 DOI: 10.1021/jp9929061

Stirring Effect on Bistability in a CSTR. 1. Experiments and Simulations for the AsO33-/IO3- Reaction Fathei Ali, Peter Strizhak, and Michael Menzinger pp 10859–10865 DOI: 10.1021/jp9906029

Stirring Effect on Bistability in a CSTR. 2. Theoretical Analysis of the Coalescence−Redispersion Model for One-Variable Systems Peter Strizhak, Fathei Ali, and Michael Menzinger pp 10866–10873 DOI: 10.1021/jp9906031

An ab Initio Investigation of the Reactions of 1,1- and 1,2-Dichloroethane with Hydroxyl Radical Asit K. ChandraTadafumi Uchimaru pp 10874–10883 DOI: 10.1021/jp991660x Supporting Info

Structure and Reactivity Studies of CoHNO+ in the Gas Phase Huiping Chen, Denley B. Jacobson, and Ben S. Freiser pp 10884–10892 DOI: 10.1021/jp991791y

Kinetics and Reaction Mechanism of Hydroxyl Radical Reaction with Methyl Formate David A. Good, Jaron Hanson, and Joseph S. FranciscoZhuangjie Li and Gill-Ran Jeong pp 10893–10898 DOI: 10.1021/jp991960e

Mass Spectrometric Measurement Of the Ionization Energies and Cross Sections Of Uranium and Plutonium Oxide Vapors F. Capone, Y. Colle, J. P. Hiernaut, and C. Ronchi pp 10899–10906 DOI: 10.1021/jp992405f

Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHO Molecules J. L. Llanio-Trujillo, J. M. C. Marques, and A. J. C. Varandas pp 10907–10914 DOI: 10.1021/jp992461g

Discovery of Novel Bromate−Sulfite pH Oscillators with Mn2+ or MnO4- as a Negative-Feedback Species Noriaki Okazaki, Gyula Rábai, and Ichiro Hanazaki pp 10915–10920 DOI: 10.1021/jp992626l

The Six-Membered Intramolecular Hydrogen Bond Position as a Switch for Inducing an Excited State Intramolecular Proton Transfer (ESIPT) in Esters of o-Hydroxynaphthoic Acids Javier Catalán, Juan C. del Valle, José Palomar, Cristina Díaz, and José L. G. de Paz pp 10921–10934 DOI: 10.1021/jp992631p

Spectroscopic and Kinetic Study of the Cl−S(CH3)2 Adduct S. P. Urbanski and P. H. Wine pp 10935–10944 DOI: 10.1021/jp992682m

Experimental and Theoretical Study of the Formation of Silicon−Carbon Ion Species in Gaseous Silane/Ethene Mixtures Paola Antoniotti, Carlo Canepa, Lorenza Operti, Roberto Rabezzana, Glauco Tonachini, and Gian Angelo Vaglio pp 10945–10954 DOI: 10.1021/jp992722m

Intramolecular Singlet and Triplet Energy Transfer in a Ruthenium(II) Diimine Complex Containing Multiple Pyrenyl Chromophores Daniel S. Tyson and Felix N. Castellano pp 10955–10960 DOI: 10.1021/jp992983w

Theoretical Studies of the Substitution Patterns in Heterofullerenes C60-xNx and C60-xBx (x = 2−8) Zhongfang Chen and Xuezhuang ZhaoAuchin Tang pp 10961–10968 DOI: 10.1021/jp9908707

Bonding of NO2 to the Au Atom and Au(111) Surface:  A Quantum Chemical Study Xin Lu, Xin Xu, Nanqin Wang, and Qianer Zhang pp 10969–10974 DOI: 10.1021/jp9909053

Small Charged Water Clusters:  Anions Yulia V. Novakovskaya and Nikolai F. Stepanov pp 10975–10980 DOI: 10.1021/jp990984i

A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability Dmitry V. Matyushov and Gregory A. Voth pp 10981–10992 DOI: 10.1021/jp991246x

Searching the Conformational Space of Cyclic Molecules:  A Molecular Mechanics and Density Functional Theory Study of 9-Crown-3 B. Jagannadh and Jagarlapudi A. R. P. Sarma pp 10993–10997 DOI: 10.1021/jp991201w

A DFT/Electron Localization Function (ELF) Study of the Bonding of Phosphinidenes with N-Heterocyclic Carbenes Gilles Frison and Alain Sevin pp 10998–11003 DOI: 10.1021/jp991550q

Stochastic Dynamics in Irreversible Nonequilibrium Environments. 3. Temperature-Ramped Chemical Kinetics Frank L. Somer, Jr. and Rigoberto Hernandez pp 11004–11010 DOI: 10.1021/jp9915836

Density Functional and MP2 Studies of Germylene Insertion into C−H, Si−H, N−H, P−H, O−H, S−H, F−H, and Cl−H Bonds Ming-Der Su and San-Yan Chu pp 11011–11019 DOI: 10.1021/jp9916440

Matrix-Isolation FT-IR Studies and Theoretical Calculations of Different Types of Hydrogen-Bonding:  2-Hydroxypyridine/2-Oxopyridine Complexed with HCl A. Dkhissi, L. Houben, R. Ramaekers, L. Adamowicz, and G. Maes pp 11020–11025 DOI: 10.1021/jp9916900

Ab Initio Calculation of the Heats of Formation of Nitrosamides:  Comparison with Nitramides Zhi Chen and Tracy P. Hamilton pp 11026–11033 DOI: 10.1021/jp991735x Supporting Info

Ab Initio MO Study of Diverse Si3H3+ Isomers Gantasala Naga Srinivas and Eluvathingal D. JemmisAnatoli A. Korkin and Paul von R. Schleyer pp 11034–11039 DOI: 10.1021/jp9917300

Ab Initio Study of Unimolecular Decomposition of Nitroethylene Asta Gindulytė and Lou MassaLulu Huang and Jerome Karle pp 11040–11044 DOI: 10.1021/jp991793i Supporting Info

Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition:  A Density Functional Theory Study Asta Gindulytė and Lou MassaLulu Huang and Jerome Karle pp 11045–11051 DOI: 10.1021/jp991794a Supporting Info

p-Quinone Dimers:  H-Bonding vs Stacked Interaction. Matrix-Isolation Infrared and ab Initio Study A. M. Plokhotnichenko, E. D. Radchenko, S. G. Stepanian, and L. Adamowicz pp 11052–11059 DOI: 10.1021/jp991869a

A Smooth Solvation Potential Based on the Conductor-Like Screening Model Darrin M. York and Martin Karplus pp 11060–11079 DOI: 10.1021/jp992097l

Potential Energy Surfaces for LiH2 and Photochemical Reactions Li*+ H2 ↔ LiH + H Hyo Sug Lee and Yoon Sup LeeGwang-Hi Jeung pp 11080–11088 DOI: 10.1021/jp9921295

Photodissociation of N2O. I. Ab Initio Potential Energy Surfaces for the Low-Lying Electronic States 1A‘, 2 1A‘, and 1 1A‘ ‘ Alex Brown, Pedro Jimeno, and Gabriel G. Balint-Kurti pp 11089–11095 DOI: 10.1021/jp992116r Supporting Info

First-Principles Calculations of Pyridines:  From Monomer to Polymer Mariana E. VaschettoBernardo A. Retamal, and Andrew P. MonkmanMichael Springborg pp 11096–11103 DOI: 10.1021/jp992204b

Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxide and Its Derivatives Mariusz Makowski, Adam Liwo, Roman Wróbel, and Lech Chmurzyński pp 11104–11108 DOI: 10.1021/jp9922662

Thermochemistry of N3O2- John W. Torchia, Kelly O. Sullivan, and Lee S. Sunderlin pp 11109–11114 DOI: 10.1021/jp992289g

Cu+ in Liquid Ammonia and in Water:  Intermolecular Potential Function and Monte Carlo Simulation Harno D. Pranowo, A. H. Bambang Setiaji, and Bernd M. Rode pp 11115–11120 DOI: 10.1021/jp992410j

Heats of Formation for GeHn (n = 1−4) and Ge2Hn (n = 1−6) Alessandra Ricca and Charles W. Bauschlicher, Jr. pp 11121–11125 DOI: 10.1021/jp992408s

Heats of Formation for POn and POnH (n = 1−3) Charles W. Bauschlicher, Jr. pp 11126–11129 DOI: 10.1021/jp992409k

A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals Philippe Lahorte, Frank De Proft, Freddy Callens, Paul Geerlings, and Wim Mondelaers pp 11130–11135 DOI: 10.1021/jp992489s Supporting Info

Photophysics and Photochemistry of a Lignin-like Quinoid Dimer, 4,4‘-Dimethoxybiphenyl-2,5,2‘,5‘-bisquinone, in Relation to Color Alteration of Woody Materials Exposed to Daylight Stéphane Béarnais-Barbry, Roland Bonneau, and Alain Castellan pp 11136–11144 DOI: 10.1021/jp992534w Supporting Info

Intermolecular Coulombic Decay of Molecular Clusters:  Identification of the Decay Mechanism Using a New Hole-Population Analysis J. Zobeley and L. S. CederbaumF. Tarantelli pp 11145–11160 DOI: 10.1021/jp992677i

Fluorinated Organosilicon Cations:  A Comparison of Potential Energy Surfaces for SiC2Xn+ where X Is H or F and n = 1, 3, and 5 Anthony E. Ketvirtis, Diethard K. Bohme, and Alan C. Hopkinson pp 11161–11171 DOI: 10.1021/jp992692n

Extended Near-Infrared Resonance Raman Investigations of an Organic Mixed-Valence System:  Diazatetracyclodiene Radical Cation Robert D. Williams and Joseph T. HuppMichael T. Ramm and Stephen F. Nelsen pp 11172–11180 DOI: 10.1021/jp992789+ Supporting Info

Structure and Properties of p-Aminophenoxyl Radical Daniel M. Chipman pp 11181–11187 DOI: 10.1021/jp992811z

Sandwich-Type Complexes of Alkaline-Earth Metal Cations with a Bisstyryl Dye Containing Two Crown Ether Units Evgeny N. Ushakov, Sergei P. Gromov, Olga A. Fedorova, Yuliya V. Pershina, Michael V. Alfimov, Francesco Barigelletti, Lucia Flamigni, and Vincenzo Balzani pp 11188–11193 DOI: 10.1021/jp9929420 Supporting Info

Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids Clarissa O. da Silva, Edilson C. da Silva, and Marco Antonio Chaer Nascimento pp 11194–11199 DOI: 10.1021/jp9836473

Diaminocarbenes; Calculation of Barriers to Rotation about Ccarbene−N Bonds, Barriers to Dimerization, Proton Affinities, and 13C NMR Shifts Roger W. Alder and Michael E. BlakeJosep M. Oliva pp 11200–11211 DOI: 10.1021/jp9934228

Multielectron Oxidation of Anthracenes with a One-Electron Oxidant via Water-Accelerated Electron-Transfer Disproportionation of the Radical Cations as the Rate-Determining Step Shunichi Fukuzumi, Ikuo Nakanishi, and Keiko Tanaka pp 11212–11220 DOI: 10.1021/jp990541e

Polymerization Mechanism of Di(benzylidene)tetrathiapentalenes into Linearly Extended TTF Polymers Philippe Hapiot, Fouad Salhi, Bernadette Divisia-Blohorn, and Harald Müller pp 11221–11226 DOI: 10.1021/jp991217m

Photophysical and Electron Transfer Properties of C60(C6H5)5OH and C60(C6H4F)5OH: A Laser Flash Photolysis and Pulse Radiolysis Study Dipak K. Palit, H. Mohan, Paul R. Birkett, and Jai P. Mittal pp 11227–11236 DOI: 10.1021/jp992572f

Asphaltene Molecular Size and Structure Henning Groenzin and Oliver C. Mullins pp 11237–11245 DOI: 10.1021/jp992609w

HSAB Analysis of Charge Transfer in the Gas-Phase Acid−Base Equilibria of Alkyl-Substituted Alcohols Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras pp 11246–11249 DOI: 10.1021/jp992606j

Comment on “Supercritical Fluid Tuning of Reactions Rates:  the Cis−Trans Isomerization of 4-4‘-Disubstituted Azobenzenes” Tsutomu Asano, Hideo D. Takagi, and Toshinori Usui pp 11250–11251 DOI: 10.1021/jp984161p

Reply to Comment on “Supercritical Fluid Tuning of Reaction Rates:  The Cis−Trans Isomerization of 4-4’-Disubstituted Azobenzenes” A. K. Dillow, J. S. Brown, C. L. Liotta, and C. A. Eckert p 11252 DOI: 10.1021/jp9901895

Issue 51

Bond-Coupled Electron Transfer Reactions:  Photoisomerization of Norbornadiene to Quadricyclane A. Cuppoletti, J. P. Dinnocenzo, J. L. Goodman, and I. R. Gould pp 11253–11256 DOI: 10.1021/jp992884i

Femtosecond Laser Ablation of Liquid Toluene: Molecular Mechanism Studied by Time-Resolved Absorption Spectroscopy Koji Hatanaka, Tamitake Itoh, Tsuyoshi Asahi, Nobuyuki Ichinose, Shunichi Kawanishi, Tsuneo Sasuga, Hiroshi Fukumura, and Hiroshi Masuhara pp 11257–11263 DOI: 10.1021/jp992565r

Near-Field Scanning Optical Microscopy of Single Fluorescent Dendritic Molecules Joost A. Veerman, Stefano A. Levi, Frank C. J. M. van Veggel, David N. Reinhoudt, and Niek F. van Hulst pp 11264–11270 DOI: 10.1021/jp992635u

DNP and CIDEP Study of Cross-Relaxation Processes in Short-Lived Radicals in Solution Elena G. Bagryanskaya and Gennady S. AnanchenkoToshio Nagashima and Kiminori MaedaSergei Milikisyants and Henning Paul pp 11271–11278 DOI: 10.1021/jp992671t

High-Frequency Electron Paramagnetic Resonance Studies of VO2+ in Low-Temperature Glasses Devkumar Mustafi, Elena V. Galtseva, J. Krzystek, Louis-Claude Brunel, and Marvin W. Makinen pp 11279–11286 DOI: 10.1021/jp991287t

Experimental and Theoretical Studies of Metal Cation−Pyridine Complexes Containing Cu and Ag Yuh-Sheng Yang, Wen-Yi Hsu, Hsiu-Fang Lee, Ya-Chien Huang, and Chen-Sheng YehChing-Han Hu pp 11287–11292 DOI: 10.1021/jp991662h

Transition Spectra in the Vibrational Quasicontinuum of Polyatomic Molecules. IR Multiple-Photon Absorption in SF6. 1. Experimental Studies V. N. Lokhman, A. N. Petin, E. A. Ryabov, and V. S. Letokhov pp 11293–11298 DOI: 10.1021/jp9922458

Transition Spectra in the Vibrational Quasicontinuum of Polyatomic Molecules. IR Multiple-Photon Absorption in SF6. 2. Theoretical Simulation and Comparison with Experiment V. N. Lokhman, A. A. Makarov, I. Yu. Petrova, E. A. Ryabov, and V. S. Letokhov pp 11299–11309 DOI: 10.1021/jp9922460

Rotational Spectrum and Internal Rotation of Tricarbonyl(isoprene) Iron O. Indris and W. Stahl pp 11310–11314 DOI: 10.1021/jp992869d Supporting Info

Production of SiO and Si(3P) Atom in the Reaction of Silane with O(1D) Atsuko Takahara, Atsumu Tezaki, and Hiroyuki Matsui pp 11315–11320 DOI: 10.1021/jp9910237

Kinetic Investigation of the Reactions of Mg(1S), Ca(1S), and Sr(1S) Atoms with NO2 over the Temperature Ranges 303−836, 303−916, and 303−986 K, Respectively Chris Vinckier, Joëlle Helaers, Piet Christiaens, and Jan Remeysen pp 11321–11327 DOI: 10.1021/jp9920500

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2 A. Goumri, John-David R. Rocha, Dianna Laakso, C. E. Smith, and Paul Marshall pp 11328–11335 DOI: 10.1021/jp9924070 Supporting Info

Vapor Supersaturation in Collapsing Bubbles. Relevance to the Mechanisms of Sonochemistry and Sonoluminescence A. J. Colussi and M. R. Hoffmann pp 11336–11339 DOI: 10.1021/jp9927202

Kinetics of the NCS Radical Randall E. Baren and John F. Hershberger pp 11340–11344 DOI: 10.1021/jp992930e

Experimental Determination of the Dependence of OH Radical Yield on Photon Energy:  A Comparison with Theoretical Simulations J. Fulford, P. Bonner, D. T. Goodhead, M. A. Hill, and P. O'Neill pp 11345–11349 DOI: 10.1021/jp993087n

Oxidation of Arylcyclopropanes in Solution and in a Zeolite:  Structure and Rearrangement of the Phenylcyclopropane Radical Cation Heinz D. Roth, Torsten Herbertz, Prasad S. Lakkaraju, Gregory Sluggett, and Nicholas J. Turro pp 11350–11354 DOI: 10.1021/jp991619u

Deformation of Poly(dimethylsiloxane) Oligomers under Uniaxial Tension:  Quantum Chemical View E. A. NikitinaV. D. KhavryutchenkoE. F. ShekaH. Barthel and J. Weis pp 11355–11365 DOI: 10.1021/jp990221v

Scaling Factors for the Prediction of the Frequencies of the Ring Modes in Benzene Derivatives Mauricio Alcolea Palafox pp 11366–11377 DOI: 10.1021/jp990591j

Microscopic Based Density Matrix Treatments of Electron-Transfer Reactions in Condensed Phases Chienyu F. Jen and Arieh Warshel pp 11378–11386 DOI: 10.1021/jp991304e

Investigation of Cu2+ Hydration and the Jahn−Teller Effect in Solution by QM/MM Monte Carlo Simulations Gerhard W. Marini, Klaus R. Liedl, and Bernd M. Rode pp 11387–11393 DOI: 10.1021/jp992015t

Dual-Level Direct Dynamics of the Hydroxyl Radical Reaction with Ethane and Haloethanes:  Toward a General Reaction Parameter Method S. Sekuak, M. G. Cory, R. J. Bartlett, and A. Sablji pp 11394–11405 DOI: 10.1021/jp9922256

Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases:  N6-Metalated Adenine and N4-Metalated Cytosine, Theoretical and Experimental Views Jiří Šponer, Judit E. Šponer, Leonid Gorb, Jerzy Leszczynski, and Bernhard Lippert pp 11406–11413 DOI: 10.1021/jp992337x

Using Locally Dense Basis Sets for the Determination of Molecular Properties G. A. DiLabio pp 11414–11424 DOI: 10.1021/jp992492b

A DFT Characterization of the Mechanism for the Cycloaddition Reaction between 2-Methylfuran and Acetylenedicarboxylic Acid Luis R. Domingo, M. Teresa Picher, and M. José Aurell pp 11425–11430 DOI: 10.1021/jp992579x

The Dimer of Acetylene and the Dimer of Diacetylene:  A Floppy and a Very Floppy Molecule Alfred Karpfen pp 11431–11441 DOI: 10.1021/jp992605r

Fundamental Studies on the Structure and Spectroscopic Behavior of Phenol Blue John O. Morley and Ann L. Fitton pp 11442–11450 DOI: 10.1021/jp992610v

Dissociation Pathways of Peroxyacetyl Nitrate (PAN) Charles E. Miller, Julia I. Lynton, and Derek M. KeevilJoseph S. Francisco pp 11451–11459 DOI: 10.1021/jp992667h

Structure and Conformation of Furfurylamine Determined by Gas-Phase Electron Diffraction, Microwave Spectroscopy Data, and ab Initio Molecular Orbital Calculations Kolbjørn Hagen and Lasse Postmyr pp 11460–11464 DOI: 10.1021/jp992721u Supporting Info

Theoretical Thermochemistry of the 1-Buten-3-yn-1-yl Radical and Its Chloro Derivatives Jerzy Cioslowski, Guanghua Liu, and David Moncrieff pp 11465–11468 DOI: 10.1021/jp993013b

Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides Piotr I. Dem'yanov, Eugene M. Myshakin, Gernot Boche, Valery S. Petrosyan, and Leonid N. Alekseiko pp 11469–11473 DOI: 10.1021/jp993043e

Matrix Isolation and Density Functional Study of the Reaction of OVCl3 with CH3OH:  Synthesis and Characterization of Cl2V(O)OCH3 Bruce S. Ault pp 11474–11480 DOI: 10.1021/jp993318q

New Methods for Estimating the Heats of Formation, Heat Capacities, and Entropies of Liquids and Gases Sidney W. Benson pp 11481–11485 DOI: 10.1021/jp992971a

A Theoretical Investigation of Benzene−AlX3 and Ethene−AlX3 (X = H, F, Cl) Interactions P. Tarakeshwar and Kwang S. Kim: p 11486 DOI: 10.1021/jp993875c