Volume 101
Main Index

Issue 01

Theoretical Study of Hyperpolarizabilities of Spirolinked Push−Pull Polyenes Jiro Abe and Yasuo ShiraiNobukatsu Nemoto and Yu Nagase pp 1–4 DOI: 10.1021/jp9620328

Laser-Initiated NO Reduction by NH3:  Total Rate Constant and Product Branching Ratio Measurements for the NH2 + NO Reaction J. Park and M. C. Lin pp 5–13 DOI: 10.1021/jp961568q

Kinetics for the Recombination of Phenyl Radicals J. Park and M. C. Lin pp 14–18 DOI: 10.1021/jp961569i

Branching Ratios in Activated Systems Stephen L. Craig, Meili Zhong, Bryan Choo, and John I. Brauman pp 19–24 DOI: 10.1021/jp961665j

Viscosity and Free Energy Dependence of Photochemical Charge Separation A. I. BurshteinN. V. Shokhirev pp 25–30 DOI: 10.1021/jp962217e

Intramolecular Electronic Interaction in Ethereal Bichromophoric EDA Systems in Supersonic Free Jet Norikazu Tsujiya, Kiyoe Kitaura, Yae Kumamoto, and Michiya Itoh pp 31–35 DOI: 10.1021/jp9609500

Mechanistic and Kinetic Investigation of Liquid−Liquid Phase Transfer Catalyzed Oxidation of Benzyl Chloride to Benzaldehyde Ganapati D. Yadav and Bhagyashree V. Haldavanekar pp 36–48 DOI: 10.1021/jp961678x

Infrared Free-Electron-Laser Photolysis of CFCl3 and CF2Cl2 John L. Lyman, Brian E. Newnam, and James W. EarlyA. F. G. van der Meer pp 49–54 DOI: 10.1021/jp961739r

Relative Rate Study of the Reactions of Acetylperoxy Radicals with NO and NO2:  Peroxyacetyl Nitrate Formation under Laboratory Conditions Related to the Troposphere Stephan Seefeld, David J. Kinnison, and J. Alistair Kerr pp 55–59 DOI: 10.1021/jp962266r

Ab Initio Study of the H + HONO Reaction:  Direct Abstraction versus Indirect Exchange Processes C.-C. Hsu, M. C. Lin, and A. M. MebelC. F. Melius pp 60–66 DOI: 10.1021/jp962286t

Adamantane as a Probe for Studies of Spin Clustering with Multiple Quantum NMR G. Buntkowsky, E. Roessler, M. Taupitz, and H. M. Vieth pp 67–75 DOI: 10.1021/jp960963d

Stability of Halogen-Terminated Diamond (111) Surfaces K. LarssonS. Lunell pp 76–82 DOI: 10.1021/jp961674s

Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters Sunder Ramachandran, Bao-Liang Tsai, Mario Blanco, Huey Chen, Yongchun Tang, and William A. Goddard III pp 83–89 DOI: 10.1021/jp962041g

Dimers of Triarylpyrylium Salts:  Geometry and Electronic Transitions Isabelle Lampre, Dimitra Markovitsi, and Philippe Millié pp 90–97 DOI: 10.1021/jp962066f

Ab Initio Study of Aqueous Hydrochloric Acid Kari E. Laasonen and Michael L. Klein pp 98–102 DOI: 10.1021/jp962513r

Issue 02

Anomalous Relaxation and Molecular Dynamics of Buckminsterfullerene in Carbon Disulfide Xueqin Shang and A. A. Rodriguez pp 103–106 DOI: 10.1021/jp961548o

Femtosecond Time-Resolved Spectroscopic Studies on Thiophene Oligomers D. V. Lap, D. Grebner, and S. Rentsch pp 107–112 DOI: 10.1021/jp961670n

Gaussian-2 ab Initio Study of Isomeric Cl2O2 and Cl2O2+ and Their Dissociation Reactions Wai-Kee LiCheuk-Yiu Ng pp 113–115 DOI: 10.1021/jp962253d

Cross-Relaxation in Electron−Nuclear Coupled Systems by Pulsed Dynamic Nuclear Polarization at Low Magnetic Fields B. M. Odintsov, R. L. Belford, and R. B. Clarkson pp 116–121 DOI: 10.1021/jp9626172

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6 S. Douin, P. Parneix, F. G. Amar, and Ph. Bréchignac pp 122–138 DOI: 10.1021/jp960620f

Controlled Synthesis of Transition-Metal Ion Complex/Solvent Clusters by Electrospray Ionization Thomas G. Spence, Thomas D. Burns, and Lynmarie A. Posey pp 139–144 DOI: 10.1021/jp961845t

Determination of Mean Cluster Sizes by Water Capture Michel Macler and Young K. Bae pp 145–148 DOI: 10.1021/jp962055m

Spectroscopic Properties of Spheroidene Analogs Having Different Extents of π-Electron Conjugation Harry A. Frank, Ruel Z. B. Desamero, Veeradej Chynwat, Ronald Gebhard, Ineke van der Hoef, Frans Jos Jansen, Johan Lugtenburg, David Gosztola, and Michael R. Wasielewski pp 149–157 DOI: 10.1021/jp962373l

Dissociation of van der Waals Complexes in High Rydberg States Induced by Electric Fields Th. L. Grebner, P. v. Unold, and H. J. Neusser pp 158–163 DOI: 10.1021/jp962419a

Structure and Energetics of Ionized Water Clusters:  (H2O)n+, n = 2−5 R. N. Barnett and Uzi Landman pp 164–169 DOI: 10.1021/jp962761n

Complex Dynamics Resulting from Coupling between Oregonators in a Series of Two CSTRs with Recycle C. I. Liu, H. J. Wen, and D. J. Lee pp 170–173 DOI: 10.1021/jp9621585

Atmospheric Fate of Chlorobromomethane:  Rate Constant for the Reaction with OH, UV Spectrum, and Water Solubility Vladimir L. Orkin, Victor G. Khamaganov, Andrey G. Guschin, Robert E. Huie, and Michael J. Kurylo pp 174–178 DOI: 10.1021/jp962428j

Kinetics of Co(a4F, b4F, a2F) and Ni(a3F, a3D, a1D) Depletion by O2, NO, and N2O R. Matsui, K. Senba, and K. Honma pp 179–186 DOI: 10.1021/jp9627180

Dynamics of Ring Cleavage and Substitution in the Reactive Scattering of O(3P) Atoms with C2H4S and C4H4S Molecules X. Gao, M. P. Hall, D. J. Smith, and R. Grice pp 187–191 DOI: 10.1021/jp962692c

Ab Initio and Semiempirical Studies on the Transition Structure of the Baeyer and Villiger Rearrangement. The Reaction of Acetone with Performic Acid Renán Cárdenas, Raúl Cetina, Jaime Lagúnez-Otero, and Lino Reyes pp 192–200 DOI: 10.1021/jp960527r

Isomers of P2S2 Attila G. Császár pp 201–207 DOI: 10.1021/jp961474g

Systematic Study of the Potential Energy Surface for the Base-Induced Elimination Reaction of Fluoride Ion with Ethyl Fluoride Using Density Functional Theory Grant N. Merrill, Scott Gronert, and Steven R. Kass pp 208–218 DOI: 10.1021/jp962344a Supporting Info

Energetics of Acetylene Loss from C14H10•+ Cations:  A Density Functional Calculation Yun Ling, Jan M. L. Martin, and Chava Lifshitz pp 219–226 DOI: 10.1021/jp962584q Supporting Info

IMOMO(G2MS):  A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions Robert D. J. Froese, Stéphane Humbel, Mats Svensson, and Keiji Morokuma pp 227–233 DOI: 10.1021/jp963019q

Issue 03

Classical Variational Transition State Theory Study of Hydrogen Atom Diffusion Dynamics in Imperfect Xenon Matrices Ran Pan and Lionel M. Raff pp 235–242 DOI: 10.1021/jp962215u

Probing the Solvation Properties of Liquid versus Supercritical Fluids with Laser Flash Photolysis of W(CO)6 in the Presence of 2,2‘-Bipyridine Qin Ji, Christopher R. Lloyd, Edward M. Eyring, and Rudi van Eldik pp 243–247 DOI: 10.1021/jp962633z Supporting Info

Iron Porphyrin-Catalyzed Reduction of CO2. Photochemical and Radiation Chemical Studies J. Grodkowski, D. Behar, and P. NetaP. Hambright pp 248–254 DOI: 10.1021/jp9628139

A Resonance Raman Spectroelectrochemical Study of the Zn(II) Tetraphenylchlorin Anion Milton E. Blackwood, Jr., Ching-Yao Lin, Susan R. Cleary, Michael M. McGlashen, and Thomas G. Spiro pp 255–258 DOI: 10.1021/jp962081k

Photoinduced Bimolecular Reactions in Homogeneous [CH3ONO]n Clusters K. Bergmann and J. Robert Huber pp 259–267 DOI: 10.1021/jp962507v

Transient Resonance Raman and ab Initio MO Calculation Studies of the Structures and Vibrational Assignments of the T1 State and the Anion Radical of Coumarin and Its Isotopically Substituted Analogues Yuki Uesugi, Misao Mizuno, Atsuhiko Shimojima, and Hiroaki Takahashi pp 268–274 DOI: 10.1021/jp9626881

Electronic Absorption Spectra of SiC- and SiC in Neon Matrices M. Grutter, P. Freivogel, and J. P. Maier pp 275–277 DOI: 10.1021/jp962882n

Kinetics of the Heterogeneous Reaction HNO3(g) + NaBr(s) ↔ HBr(g) + NaNO3(s) Ming-Taun Leu, Raimo S. Timonen, and Leon F. Keyser pp 278–282 DOI: 10.1021/jp9626069

Hartree−Fock and Density Functional Methods and IR and NMR Spectroscopies in the Examination of Tautomerism and Features of Neutral 9-Acridinamine in Gaseous and Condensed Media Janusz Rak, Piotr Skurski, Maciej Gutowski, Ludwika Jóźwiak, and Jerzy Błażejowski pp 283–292 DOI: 10.1021/jp961555c

Energetic and Dynamic Aspects of Intramolecular Proton Transfer in 4-Methyl-2,6-diformylphenol:  A Detailed Analysis with AM1 Potential Energy Surfaces S. Mitra, R. Das, S. P. Bhattacharyya, and S. Mukherjee pp 293–298 DOI: 10.1021/jp961560g

Interstellar Silicon−Nitrogen Chemistry. 4. Which Reaction Paths to HSiN and HNSi? An Extensive ab Initio Investigation with Crucial Consequences for Molecular Astrophysics O. Parisel, M. Hanus, and Y. Ellinger pp 299–309 DOI: 10.1021/jp9618441

Finding Minimum-Energy Configurations of Lennard-Jones Clusters Using an Effective Potential Sigurd Schelstraete and Henri Verschelde pp 310–315 DOI: 10.1021/jp9621181

Performance of the B3LYP/ECP DFT Calculations of Iron-Containing Compounds Mikhail N. GlukhovtsevRobert D. BachChristopher J. Nagel pp 316–323 DOI: 10.1021/jp962535d

Issue 04

Saburo Nagakura Keitaro YoshiharaKeith A. McLauchlanMostafa A. El-Sayed pp 325–326 DOI: 10.1021/jp9629102

An International Tribute to Saburo Nagakura Mostafa A. El-SayedKeith A. McLauchlanKeitaro Yoshihara p 327 DOI: 10.1021/jp973482i

Colleagues of Saburo Nagakura p 328 DOI: 10.1021/jp962911u

Scientific Publications of Saburo Nagakura pp 329–337 DOI: 10.1021/jp962912m

Competing Pathways in the Infrared Multiphoton Dissociation of Hexafluoropropene C. A. Longfellow, L. A. Smoliar, and Y. T. LeeY. R. Lee, C. Y. Yeh, and S. M. Lin pp 338–344 DOI: 10.1021/jp960653v

Excited-State Properties of the Ligand-Localized 3ππ* State of Cyclometalated Ruthenium(II) Complexes S. Kimachi, R. Satomi, H. Miki, K. Maeda, and T. AzumiM. Onishi pp 345–349 DOI: 10.1021/jp961018s

Intramolecular Charge Transfer (ICT) and Solvation of a Rigidly Linked Pyrene/N-Methylindolino Derivative and Related Compounds in Linear Alcohols A. Wiessner, W. Kühnle, T. Fiebig, and H. Staerk pp 350–359 DOI: 10.1021/jp961182f

Rotational Analyses of Laser Induced Amplified Spontaneous Emission in the E2Σ+(v = 1), D2Σ+(v = 5), L2Π(v = 2), B2Π(v = 21), and F2Δ(v = 0) States of NO Koichi Tsukiyama pp 360–365 DOI: 10.1021/jp9612184

Electron Transfer Quenching and Photoinduced EPR of Hypericin and the Ciliate Photoreceptor Stentorin Todd A. Wells, Aba Losi, Renke Dai, Paul Scott, Su-Moon Park, John Golbeck, and Pill-Soon Song pp 366–372 DOI: 10.1021/jp9612588

Study of the CH3CHOH Radical with Ultraviolet Photoelectron Spectroscopy J. M. Dyke, A. P. Groves, E. P. F. Lee, and M. H. Zamanpour Niavaran pp 373–376 DOI: 10.1021/jp961302j

MARY and Optically Detected ESR Spectroscopy of Radical Cations of cis- and trans-Decalin in Nonpolar Solutions Boris M. Tadjikov, Dmitrii V. Stass, and Yuri N. Molin pp 377–383 DOI: 10.1021/jp961346s

Magnetic Field Effects on Exciplex Luminescence in Water−Tetrahydrofuran and Water−Dioxane Mixtures Pradyot Kumar Bera, Debnarayan Nath, and Mihir Chowdhury pp 384–391 DOI: 10.1021/jp9613450

High-Resolution Laser-Induced Fluorescence Spectra of 7-Azaindole−Water Complexes and 7-Azaindole Dimer A. Nakajima, M. Hirano, R. Hasumi, and K. KayaH. WatanabeC. C. Carter, J. M. Williamson, and Terry A. Miller pp 392–398 DOI: 10.1021/jp9614411

1H and 13C Nuclear Polarization in Consecutive Biradicals during the Photolysis of 2,2,12,12-Tetramethylcyclododecanone Olga B. Morozova, Alexandra V. Yurkovskaya, Yuri P. Tsentalovich, and Hans-Martin Vieth pp 399–406 DOI: 10.1021/jp961456z

Effects of High Magnetic Field on the Intramolecular Exciplex Fluorescence of Chain-Linked Phenanthrene and Dimethylaniline Hong Cao, Katsuji Miyata, Tomoyuki Tamura, Yoshihisa Fujiwara, Akio Katsuki, Chen-Ho Tung, and Yoshifumi Tanimoto pp 407–411 DOI: 10.1021/jp961542z

Analysis of the Excited-State Dynamics of 13-trans-locked-Bacteriorhodopsin Ryo Akiyama, Akira Yoshimori, and Toshiaki KakitaniYasushi ImamotoYoshinori ShichidaYasuyo Hatano pp 412–417 DOI: 10.1021/jp961580i

Hierarchical Structure of the Atomic Orbital Wave Functions of D-Dimensional Atom Haruo Hosoya pp 418–421 DOI: 10.1021/jp961651d

Perturbation and Predissociation near the Dissociation Limit of the B1Π State of 23Na39K Shunji Kasahara, Masaharu Shibata, Masaaki Baba, and Hajime Katô pp 422–428 DOI: 10.1021/jp961631b

Electron Tunneling through Water Layers:  Effect of Polarizability Alex Mosyak, Peter Graf, Ilan Benjamin, and Abraham Nitzan pp 429–433 DOI: 10.1021/jp961745n

Electron-Spin Polarizations Generated from Interactions between Excited Triplet Porphyrins and Stable Radicals Studied by Time-Resolved Electron Paramagnetic Resonance Jun-ichi Fujisawa, Yasunori Ohba, and Seigo Yamauchi pp 434–439 DOI: 10.1021/jp9617433

Photoinduced Energy and Electron Transfer between Ketone Triplets and Organic Dyes S. Jockusch, H.-J. Timpe, W. Schnabel, and N. J. Turro pp 440–445 DOI: 10.1021/jp961744v Supporting Info

Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method Kazuo Toyota, Jun-ya Hasegawa, and Hiroshi Nakatsuji pp 446–451 DOI: 10.1021/jp9617635

Rotational State Dependence of the External Magnetic Field Effect on the Fluorescence of Pyrimidine-d4 at the S1 Origin Nobuhiro Ohta, Iwao Yamazaki, and Hirohiko Kono pp 452–458 DOI: 10.1021/jp961796k

Kinetic Studies on the 1,2-Sigmatropic Hydrogen Shift in the Photorearranged Intermediate of N-Acetylpyrrole:  Tunneling Effects1 Yukihiro Kimura, Masataka Yamamoto, Seiji Tobita, and Haruo Shizuka pp 459–465 DOI: 10.1021/jp961797c

Site-Directed Mutation Study on Hyperthermostability of Rubredoxin from Pyrococcus furiosus Using Molecular Dynamics Simulations in Solution Dong Hyun Jung, Nam Sook Kang, and Mu Shik Jhon pp 466–471 DOI: 10.1021/jp9617940

Electronic Structures and Photoevaporation Dynamics of Benzene Cluster Ions Yasuhiro Nakai, Kazuhiko Ohashi, and Nobuyuki Nishi pp 472–480 DOI: 10.1021/jp961799x

Photodissociation of Jet-Cooled Intramolecular Exciplex in 1-(9-Anthryl)-3-(p-(N,N-dimethylamino)phenyl)propane:  Formation of Excited-State Anthryl and Deuteration Effect Makoto Kurono, Chiaki Mitsuhashi, Shigeru Kohtani, and Michiya Itoh pp 481–486 DOI: 10.1021/jp961795s

Molecular Orbital Studies of the Structures and Reactions of a Singly Charged Calcium Ion with Water Clusters, Ca+(H2O)n Hidekazu Watanabe and Suehiro Iwata pp 487–496 DOI: 10.1021/jp9617985

Magnetokinetic Effects in Reactions of Br2- and CH3• Radicals with Ni(Me2pyo[14]trieneN4)2+:  Ligand Interchange-Imposed Restrictions on the Reactants Reencounter Probability G. Ferraudi pp 497–501 DOI: 10.1021/jp9619043

Dynamics of the Cyclization Reaction in Photochromic Furyl Fulgides Martin Handschuh, Martin Seibold, Helmut Port, and Hans Christoph Wolf pp 502–506 DOI: 10.1021/jp961905v

Photochemical Reaction Dynamics of the N2O·H218O van der Waals Complex Nobuaki Tanaka, Umpei Nagashima, Masao Takayanagi, Hong Lae Kim, and Ichiro Hanazaki pp 507–512 DOI: 10.1021/jp9619090

Conformational Structures of 3-Phenyl-1-propionic Acid, Its p-Hydroxy Derivative, and Its Hydrated Clusters John A. Dickinson, Paul W. Joireman, Robert W. Randall, Evan G. Robertson, and John P. Simons pp 513–521 DOI: 10.1021/jp961913b

Infrared Spectroscopic Studies on Photolysis of Ethyl Iodide in Solid Parahydrogen Norihito Sogoshi, Tomonari Wakabayashi, Takamasa Momose, and Tadamasa Shida pp 522–527 DOI: 10.1021/jp961911r

Electron Momentum Spectroscopy Study of Lone Pair Orbitals of Thiols and Dimethyl Sulfide Masahiko Takahashi, Hikaru Nagasaka, and Yasuo Udagawa pp 528–532 DOI: 10.1021/jp961912j

A Neutral ZEKE Beam:  An Approach for Measuring ZEKE Spectra Andrew Held, Heinrich L. Selzle, and Edward W. Schlag pp 533–535 DOI: 10.1021/jp9619144

X-ray Photoelectron Spectroscopic Investigations of Cu−Ni, Au−Ag, Ni−Pd, and Cu−Pd Bimetallic Clusters K. R. Harikumar, S. Ghosh, and C. N. R. Rao pp 536–540 DOI: 10.1021/jp961906n

Vibrational Mixing and Energy Flow in Polyatomics:  Quantitative Prediction Using Local Random Matrix Theory David M. Leitner and Peter G. Wolynes pp 541–548 DOI: 10.1021/jp9619088

Magnetic Field Effects on the Photochemical Electron-Transfer Reactions of 10-Methylphenothiazine and Dicyanobenzene Derivatives in Nonviscous Homogeneous Solutions Yoshio Sakaguchi and Hisaharu Hayashi pp 549–555 DOI: 10.1021/jp961907f

Magnetic Field and Isotope Effects on Photochemistry of Chain-Linked Compounds Containing Benzophenone and Hydrogen-Donor Moieties Ryoichi Nakagaki, Masaharu Yamaoka, Osamu Takahira, and Ken-ichi HirutaYoshihisa Fujiwara and Yoshifumi Tanimoto pp 556–560 DOI: 10.1021/jp961893d

Geminate Recombination of the p-Aminophenylthiyl Radical Pair Produced by the Photodissociation of p-Aminophenyl Disulfide in Nonpolar Solvents Yoshinori Hirata, Yasuhiro Niga, Shin'ichi Makita, and Tadashi Okada pp 561–565 DOI: 10.1021/jp9618946

High-Field Supercage Model for Radical Pair Reactions in Micelles J. Boiden Pedersen and Jørgen S. Jørgensen pp 566–571 DOI: 10.1021/jp962011d

Structural Effects on the Isomerization Dynamics of trans-Stilbenes:  IVR, Microcanonical Reaction Rates, and the Nature of the Transition State A. A. Heikal, J. S. Baskin, L. Bañares, and A. H. Zewail pp 572–590 DOI: 10.1021/jp961971x

Ab Initio Studies on the Structures, Vertical Electron Detachment Energies, and Fragmentation Energies of CnB- Clusters Chang-Guo Zhan and Suehiro Iwata pp 591–596 DOI: 10.1021/jp9619494

Excitation and Electron Transfer from Selectively Excited Primary Donor Chlorophyll (P700) in a Photosystem I Reaction Center Shigeichi Kumazaki, Isamu Ikegami, and Keitaro Yoshihara pp 597–604 DOI: 10.1021/jp961948b

CIDEP Studies in Low-Frequency Microwave Regions. Magnetic Field Dependence of the CIDEP of Spin-Correlated Radical Pairs Keishi Ohara, Yuji Miura, Masahide Terazima, and Noboru Hirota pp 605–611 DOI: 10.1021/jp9619752

Electronic Structure and Dynamics of the Excited State in CT Microcrystals As Revealed by Femtosecond Diffuse Reflectance Spectroscopy Tsuyoshi Asahi, Yasutaka Matsuo, and Hiroshi MasuharaHideko Koshima pp 612–616 DOI: 10.1021/jp961974+

Time-Resolved EPR Study of a 1,9-Flexible Biradical Dissolved in Liquid Carbon Dioxide. Observation of a New Spin-Relaxation Phenomenon:  Alternating Intensities in Spin-Correlated Radical Pair Spectra Nikolai I. Avdievich, Katerina E. Dukes, Malcolm D. E. Forbes, and Joseph M. DeSimone pp 617–621 DOI: 10.1021/jp961947j

Resonance Raman and FTIR Spectra of Isotope-Labeled Reduced 1,4-Benzoquinone and Its Protonated Forms in Solutions Xiaojie Zhao, Hiroshi Imahori, Chang-Guo Zhan, Yoshiteru Sakata, Suehiro Iwata, and Teizo Kitagawa pp 622–631 DOI: 10.1021/jp962009m

Microscopic Mechanism of Solute−Solvent Energy Dissipation Probed by Picosecond Time-Resolved Raman Spectroscopy Koichi Iwata and Hiro-o Hamaguchi pp 632–637 DOI: 10.1021/jp962010l

Anisotropy Measurements of Solvated HgI2 Dissociation:  Transition State and Fragment Rotational Dynamics M. Volk, S. Gnanakaran, E. Gooding, Y. Kholodenko, N. Pugliano, and R. M. Hochstrasser pp 638–643 DOI: 10.1021/jp962013y

Femtosecond Fluorescence Study of the Substitution Effect on the Proton Transfer in Thermochromic Salicylideneaniline Crystals Taro Sekikawa and Takayoshi KobayashiTamotsu Inabe pp 644–649 DOI: 10.1021/jp9620126

Picosecond Time-Resolved Transient Grating Method for Heat Detection:  Excited-State Dynamics of FeCl3 and o-Hydroxybenzophenone in Aqueous Solution Toshiya Okazaki, Noboru Hirota, and Masahide Terazima pp 650–655 DOI: 10.1021/jp962018v

Dissociation Dynamics of N2O in Superexcited States As Probed by Two-Dimensional Fluorescence Spectroscopy Shuntaro Machida, Masatoshi Ukai, Masashi Kitajima, Kosei Kameta, Noriyuki Kouchi, Yoshihiko Hatano, Tatsuji Hayaishi, and Kenji Ito pp 656–667 DOI: 10.1021/jp9620173

Ozone Formation by Photodissociation of Oxygen Molecule with a 193 nm Excimer Laser Yukiyo Niwa, Akiyoshi Matsuzaki, Satoru Nishio, and Hiroyasu SatoIkuzo Tanaka pp 668–671 DOI: 10.1021/jp962020m

Spectroscopy of Amplified Spontaneous Emission Laser Spikes in Polyhydroxyflavones, David Gormin, Alexander Sytnik, and Michael Kasha pp 672–677 DOI: 10.1021/jp962019n

Specific Solute−Solvent Interactions:  The Ethene+...Ar Complex Gregory D. Scholes, Richard D. Harcourt, Ian R. Gould, and David Phillips pp 678–684 DOI: 10.1021/jp962016a

Dissociation of State-Selected NO2+ Ions Studied by Threshold Photoelectron−Photoion Coincidence Techniques Kazuhiko ShibuyaShinzo SuzukiTakashi ImamuraInosuke Koyano pp 685–689 DOI: 10.1021/jp962031f

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals Temer S. Ahmadi and Mostafa A. El-Sayed pp 690–693 DOI: 10.1021/jp962045l

Femtosecond Transition-State Dynamics of Dissociating OCS on the Excited 1Σ+ Potential Energy Surface Akiyoshi Hishikawa, Kyoko Ohde, Ryuji Itakura, Shilin Liu, and Kaoru YamanouchiKoichi Yamashita pp 694–704 DOI: 10.1021/jp962423m

Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters Masamichi Nishino, Syusuke Yamanaka, Yasunori Yoshioka, and Kizashi Yamaguchi pp 705–712 DOI: 10.1021/jp962091l

Polarity of Liquid Interfaces by Second Harmonic Generation Spectroscopy Hongfei Wang, E. Borguet, and K. B. Eisenthal pp 713–718 DOI: 10.1021/jp962074w

Control of Singlet-Precursor Radical Pair Lifetime by Manipulation of Spin-Selective Reaction Pathways B. van Dijk, P. Gast, and A. J. HoffS. A. Dzuba pp 719–724 DOI: 10.1021/jp962076g

Three-Pulse Echo Peak Shift Studies of Polar Solvation Dynamics Sean A. Passino, Yutaka Nagasawa, Taiha Joo, and Graham R. Fleming pp 725–731 DOI: 10.1021/jp9621383

Dynamics of Rotational Energy Release for Dissociation of Singlet Ketene and the Singlet/Triplet Branching Ratio Elisabeth A. Wade, Horst Clauberg, Sang Kyu Kim, Axel Mellinger, and C. Bradley Moore pp 732–739 DOI: 10.1021/jp962131l

Slow Fluorescence from Perturbed Glyoxal (S1) Levels Observed under Collision-Free Conditions J. Heldt, Ch. Ottinger, A. F. Vilesov, and T. Winkler pp 740–750 DOI: 10.1021/jp962422u

Dynamics of Excess Electron Localization in Liquid Helium and Neon Michael Rosenblit and Joshua Jortner pp 751–757 DOI: 10.1021/jp962625i

Issue 05

Field-Optimized Initial State-Based Selective Control of IBr Photodissociation Deepa B. Bairagi, Peter Gross, and Manoj K. Mishra pp 759–763 DOI: 10.1021/jp9615666

DMSO Solvent Induced Photochemistry in Highly Photostable Compounds. The Role of Intermolecular Hydrogen Bonding Peter F. McGarry, Steffen Jockusch, Yoshihisa Fujiwara, Nikolas A. Kaprinidis, and Nicholas J. Turro pp 764–767 DOI: 10.1021/jp961382r

Proton Transfer Dynamics of Norharman in Organic Solvents D. Reyman, M. H. Viñas, J. M. L. Poyato, and A. Pardo pp 768–775 DOI: 10.1021/jp961742a

Conformational and Spectroscopic Analysis of Selected 2,2‘-Bithiophene Derivatives Nicolas Di Césare, Michel Belletête, François Raymond, Mario Leclerc, and Gilles Durocher pp 776–782 DOI: 10.1021/jp961997o

Characterization of the Transient Species Formed during the Pulse Radiolysis of 3-Hexyn-1-ol and 5-Hexyn-1-ol in Aqueous Solutions Devidas B. Naik, Ghasi Ram Dey, Kamal Kishore, and Pervaje N. Moorthy pp 783–786 DOI: 10.1021/jp962393n

Cycloaddition Reactions of CF with Unsaturated Hydrocarbons. Correlation of Activation Energies and Frequency Factors with the Hydrocarbon Ionization Energies Ilse De Boelpaep, Bart Vetters, and Jozef Peeters pp 787–793 DOI: 10.1021/jp9624616

Laser Flash Photolysis Study of the Reaction Mechanism in the Photochromism of 1-(Acyloxy)-2-methoxyanthraquinones N. P. GritsanA. Kellmann and F. TfibelL. S. Klimenko pp 794–801 DOI: 10.1021/jp962658y

Diffusion-Controlled Elementary Reactions in Tubular Confinement:  Extreme Nonclassicality, Segregation, and Anomalous Scaling Laws for Dimensional Crossovers Anna L. Lin and Raoul KopelmanPanos Argyrakis pp 802–808 DOI: 10.1021/jp9628904

Simple Topological Estimation of the First Electronic Hyperpolarizability of Polymethine Compounds M. L. Dekhtyar and V. M. Rozenbaum pp 809–812 DOI: 10.1021/jp960744s

A Method for Separation of Homogeneous and Inhomogeneous Components of Spectral Broadening of Rigid Systems Igor V. Litvinyuk pp 813–816 DOI: 10.1021/jp962417q

Multiphoton Ionization and Dissociation of Nitromethane Using Femtosecond Laser Pulses at 375 and 750 nm H. S. Kilic, K. W. D. Ledingham, C. Kosmidis, T. McCanny, R. P. Singhal, S. L. Wang, D. J. Smith, A. J. Langley, and W. Shaikh pp 817–823 DOI: 10.1021/jp962495d

Reactions of Laser-Ablated Boron Atoms with Methylamines. Matrix Infrared Spectra and MP2 Frequency Calculations for Isotopic Product Molecules Dominick V. Lanzisera and Lester Andrews pp 824–830 DOI: 10.1021/jp962772g

Cation−Ether Complexes in the Gas Phase:  Bond Dissociation Energies of Na+(dimethyl ether)x, x = 1−4; Na+(1,2-dimethoxyethane)x, x = 1 and 2; and Na+(12-crown-4) Michelle B. More, Douglas Ray, and P. B. Armentrout pp 831–839 DOI: 10.1021/jp962851s

Energetics of Halogen Amine Reactions with Triplet Metastables:  NFCl2 with Ar(3P0,2), He(23S), and N2(3Σ+u) and NF2Cl and NCl3 with Ar(3P0,2) Yevgeniya I. Gershanovich and Julanna V. Gilbert pp 840–848 DOI: 10.1021/jp961790v

Unimolecular Decomposition of the FCO Radical Vadim D. Knyazev, Ákos Bencsura, and Irene R. Slagle pp 849–852 DOI: 10.1021/jp9623296

Absorption Cross Sections and Self-Reaction Kinetics of the IO Radical Matthew H. Harwood, James B. Burkholder, Martin Hunter, R. W. Fox, and A. R. Ravishankara pp 853–863 DOI: 10.1021/jp962429b

Reaction of Cyanomethylene with Nitric Oxide and Oxygen at 298 K:  HCCN + NO, O2 J. D. Adamson, J. D. DeSain, R. F. Curl, and G. P. Glass pp 864–870 DOI: 10.1021/jp962686g

Reaction Probabilities for N2O5 Hydrolysis on Sulfuric Acid and Ammonium Sulfate Aerosols at Room Temperature J. H. Hu and J. P. D. Abbatt pp 871–878 DOI: 10.1021/jp9627436

Theoretical Studies of Structural Effects on the Mechanism of Acyl-Transfer Reactions1 Ikchoon Lee, Doyoung Lee, and Chang Kon Kim pp 879–885 DOI: 10.1021/jp961145o

Local Softness as a Regioselectivity Indicator in [4+2] Cycloaddition Reactions S. Damoun, G. Van de Woude, F. Méndez, and P. Geerlings pp 886–893 DOI: 10.1021/jp9611840

Comparison of an Electron−Atom-Scattering Description with Gas-Phase Scattering Data for He, Ne, Ar, Kr, and Xe Douglas G. Frank and Arthur T. Hubbard pp 894–901 DOI: 10.1021/jp961416v

Ab Initio Predictions of New Carbon Hypermagnesium Species:  Mg2C and Mg3C Alexander I. Boldyrev and Jack Simons pp 902–906 DOI: 10.1021/jp9615868

Factors That Influence the C=N Stretching Frequency in Imines Youliang Wang and Raymond A. Poirier pp 907–912 DOI: 10.1021/jp9617332

Theoretical Calculation of Thermochemistry for Molecules in the Si−P−H System Michael R. ZachariahCarl F. Melius pp 913–918 DOI: 10.1021/jp9617377

Exotic Structures of Si2B2H4 Eluvathingal D. Jemmis, Govindan Subramanian, Anatoli A. Korkin, Matthias Hofmann, and Paul v. R. Schleyer pp 919–925 DOI: 10.1021/jp961933d

Theoretical Studies of Hydrogen Abstraction from 2-Propanol by OH Radical Ning Luo, David C. Kombo, and Roman Osman pp 926–936 DOI: 10.1021/jp962021e Supporting Info

Ab Initio Calculations on Normal Mode Vibrations and the Raman and IR Spectra of the [B3O6]3- Metaborate Ring Kechen Wu and Soo-Y. Lee pp 937–940 DOI: 10.1021/jp962388j

Nature of Bonding in [3.1.1]Propellane. Vibrational Spectra and Normal Coordinate Analysis of 2,4-Methano-2,4-didehydroadamantane, 2,4-(Dimethylmethano)-2,4-didehydroadamantane, and Their Dihydro Congeners Lahorija BistriićGoran Baranović, Dunja Šafar-Cvitaš, and Kata Mlinarić-Majerski pp 941–952 DOI: 10.1021/jp962503q Supporting Info

Electrooptical Properties and Molecular Polarization of Iodine, I2 George Maroulis and Constantinos MakrisUwe Hohm and Dirk Goebel pp 953–956 DOI: 10.1021/jp962578u

Energetics of the Homolytic C−H and C−Cl Bond Cleavages in Polychlorobenzenes:  The Role of Electronic and Steric Effects Jerzy Cioslowski, Guanghua Liu, and David Moncrieff pp 957–960 DOI: 10.1021/jp963268e

Monte Carlo Variational Transition-State Theory Study of the Unimolecular Dissociation of RDX Dmitrii V. Shalashilin and Donald L. Thompson pp 961–966 DOI: 10.1021/jp961755o

An ab Initio Study on Reactivity of Fluoroethane with Hydroxyl Radical:  Application of G2 Theory S. Sekušak, H. Güsten, and A. Sabljić p 967 DOI: 10.1021/jp963791t

Structural Information from Ion Mobility Measurements:  Effects of the Long-Range Potential M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, G. C. Schatz, and M. F. Jarrold p 968 DOI: 10.1021/jp963709u

Issue 06

Primary Processes of the Electronic Excited States of trans-Urocanic Acid Bulang Li, Kerry M. Hanson, and John D. Simon pp 969–972 DOI: 10.1021/jp962679s

Theoretical Study on the Thermal and Photochemical Isomerization Reactions of Dicyanoacetylene Complex of Platinum Pt(PH3)2(C4N2) Hiromi Nakai, Sumihito Fukada, and Hiroshi Nakatsuji pp 973–980 DOI: 10.1021/jp960830s

Photophysical Properties of Ground-State Twisted Bicoumarins B. Bangar Raju pp 981–987 DOI: 10.1021/jp961619j

2H NMR Line Shapes and Spin−Lattice Relaxation in Ba(ClO3)2·2H2O Joanna R. Long, Rainer Ebelhäuser, and R. G. Griffin pp 988–994 DOI: 10.1021/jp962116g

Photodissociation Dynamics of CHF2Cl after Photoexcitation at the Lyman-α Wavelength (121.6 nm) Richard A. Brownsword, Matthias Hillenkamp, Thomas Laurent, Rajesh K. Vatsa, Hans-Robert Volpp, and Jürgen Wolfrum pp 995–999 DOI: 10.1021/jp9623305

Separability of Intra- and Intermolecular Vibrational Relaxation Processes in the S1 State of trans-Stilbene S. L. Schultz, J. Qian, and J. M. Jean pp 1000–1006 DOI: 10.1021/jp962454h

Statistical and Nonstatistical Dynamics in the Unimolecular Decomposition of Vinyl Bromide Ronald D. KayLionel M. Raff pp 1007–1017 DOI: 10.1021/jp962624q

Decomposition of 2-Methylfuran. Experimental and Modeling Study Assa Lifshitz, Carmen Tamburu, and Ronen Shashua pp 1018–1029 DOI: 10.1021/jp962646c

Rotational Dynamics of Coumarin 153:  Time-Dependent Friction, Dielectric Friction, and Other Nonhydrodynamic Effects M.-L. Horng, J. A. Gardecki, and M. Maroncelli pp 1030–1047 DOI: 10.1021/jp962921v

Formation of Dimer Radical Anions of Aromatic Acetylenes during Pulse Radiolysis and γ-Radiolysis Tetsuro Majima, Sachiko Tojo, and Setsuo Takamuku pp 1048–1055 DOI: 10.1021/jp962999b Supporting Info

Photochemical Generation of Radical Cations of Dithienothiophenes, Condensed Thiophene Trimers, Studied by Laser Flash Photolysis Mamoru Fujitsuka, Tadatake Sato, Takeo Shimidzu, Akira Watanabe, and Osamu Ito pp 1056–1061 DOI: 10.1021/jp963018y

High-Resolution Infrared Spectra and Harmonic Force Field of Chlorine Nitrate J. Orphal, M. Morillon-Chapey, A. Diallo, and G. Guelachvili pp 1062–1067 DOI: 10.1021/jp9619595

Microwave Spectrum of NCl in the Second Electronically Excited State (b 1Σ+) Kaori Kobayashi and Shuji Saito pp 1068–1071 DOI: 10.1021/jp962121k

Physics of Nickel Clusters:  Energetics and Equilibrium Geometries Saroj K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena pp 1072–1080 DOI: 10.1021/jp962720r

Wavelength-Dependent Photodissociation of [Fe(bpy)3·(CH3OH)n]2+ Clusters, n = 2−6, Triggered by Excitation of the Metal-to-Ligand Charge-Transfer Transition Thomas G. Spence, Thomas D. Burns, G. Brody Guckenberger, V, and Lynmarie A. Posey pp 1081–1092 DOI: 10.1021/jp9629396

IR Structural Identification of Oxocumulene···HCl Complexes Generated in Cryogenic Matrixes. The Product-like Transition State of the Corresponding Electrophilic Addition Nathalie Piétri, Thierry Chiavassa, Alain Allouche, and Jean-Pierre Aycard pp 1093–1098 DOI: 10.1021/jp962953i

Metastable Dissociation Study of Nitric Oxide Clusters L. Poth, Z. Shi, Q. Zhong, and A. W. Castleman, Jr. pp 1099–1103 DOI: 10.1021/jp953102y

Rate Constants for the Thermal Dissociation of N2O and the O(3P) + N2O Reaction Stuart K. Ross, James W. Sutherland, Szu-Cherng Kuo, and R. Bruce Klemm pp 1104–1116 DOI: 10.1021/jp962416y

Freezing of HNO3/H2SO4/H2O Solutions at Stratospheric Temperatures:  Nucleation Statistics and Experiments Thomas Koop, Beiping Luo, Uta M. Biermann, Paul J. Crutzen, and Thomas Peter pp 1117–1133 DOI: 10.1021/jp9626531

Properties and Reactivity in Groups of the Periodic System:  Ion−Molecule Reactions HX + HX•+ (X = F, Cl, Br, I, At) J. V. Burda, P. Hobza, and R. Zahradník pp 1134–1139 DOI: 10.1021/jp961152c

Deviation from the Orbital Symmetry Rules. 1,2-Hydrogen Addition Shogo Sakai pp 1140–1146 DOI: 10.1021/jp9618901

Additivity of the Proton Affinity in Aromatics:  Fluorinated Naphthalenes Damir Kovaek, Zvonimir B. Maksić, and Igor Novak pp 1147–1154 DOI: 10.1021/jp961925x Supporting Info

UVPES and ab Initio Molecular Orbital Studies on the Electron Donor−Acceptor Complexes of Bromine with Methylamines S. Salai Cheettu Ammal, S. P. Ananthavel, P. Venuvanalingam, and M. S. Hegde pp 1155–1159 DOI: 10.1021/jp962452x

Trimethyl-p-benzoquinone Provides Excellent Structural, Spectroscopic, and Thermochemical Models for Plastoquinone-1 and Its Radical Anion Kristopher E. Wise, Anthony K. Grafton, and Ralph A. Wheeler pp 1160–1165 DOI: 10.1021/jp962906q

IR Spectroscopic Study of H2O2, HDO2, and D2O2 Isolated in Ar, Kr, and Xe Matrices Mika Pettersson, Susanna Tuominen, and Markku Räsänen pp 1166–1171 DOI: 10.1021/jp962946u

Reaction of FO Radicals with CO:  An ab Initio Study of the Reaction Mechanism Yi Su and J. S. Francisco pp 1172–1177 DOI: 10.1021/jp962947m

Adsorption of Water and Methanol on Silica Hydroxyls:  Ab Initio Energy and Frequency Calculations A. G. Pelmenschikov, G. Morosi, and A. Gamba pp 1178–1187 DOI: 10.1021/jp963105q

On the Reaction of FNO2 with CH3, tert-Butyl, and C13H21 H. T. Thümmel and C. W. Bauschlicher, Jr. pp 1188–1192 DOI: 10.1021/jp963201r

Issue 07

Correlated Capped Subsystem Method for the Calculation of Substituent Effects on Bond Energies Molli Noland, Elena Laura Coitiño, and Donald G. Truhlar pp 1193–1197 DOI: 10.1021/jp9626273 Supporting Info

Hydration Model for the Energy Barrier in Self-Exchange Electron Transfer Reactions in Solution Yuxiang Bu and Conghao Deng pp 1198–1205 DOI: 10.1021/jp961278+

Potential Energy Surface of the O(1D) + N2O → 2NO, O2 + N2 Reactions I. Last, A. Aguilar, R. Sayós, M. González, and M. Gilibert pp 1206–1215 DOI: 10.1021/jp961847d

Reaction and Quenching of Cl(2Pj) Atoms in Collisions with Methane and Deuterated Methanes Yutaka Matsumi, Keisuke Izumi, Vladimir Skorokhodov, Masahiro Kawasaki, and Noriyuki Tanaka pp 1216–1221 DOI: 10.1021/jp962064v

Ion Fragment Imaging of the Ion-Pair Photodissociation of CH3Cl, CH3Br, C2H5Cl, and C2H5Br at 118 nm Kunihiro Suto, Yoshihiro Sato, Claire L. Reed, Vladimir Skorokhodov, Yutaka Matsumi, and Masahiro Kawasaki pp 1222–1226 DOI: 10.1021/jp962883f

Photofragment Imaging of CH3Br+ from (CH3Br)2+ at 355 nm Kunihiro Suto, Yoshihiro Sato, Yutaka Matsumi, and Masahiro Kawasaki pp 1227–1230 DOI: 10.1021/jp9629304

Photofragmentation of Acetyl Cyanide at 193 nm Ronald J. Horwitz, Joseph S. Francisco, and Joyce A. Guest pp 1231–1237 DOI: 10.1021/jp963800y

Collision-Induced Dissociation Measurements on Li+(H2O)n, n = 1−6:  The First Direct Measurement of the Li+−OH2 Bond Energy M. T. Rodgers and P. B. Armentrout pp 1238–1249 DOI: 10.1021/jp962170x

Adsorption of Organic Molecules on Large Water Clusters M. Ahmed, C. J. Apps, C. Hughes, N. E. Watt, and J. C. Whitehead pp 1250–1253 DOI: 10.1021/jp9622142

Adsorption of NxOy-Based Molecules on Large Water Clusters:  An Experimental and Theoretical Study M. Ahmed, C. J. Apps, R. Buesnel, C. Hughes, I. H. Hillier, N. E. Watt, and J. C. Whitehead pp 1254–1259 DOI: 10.1021/jp962213+

UV-Induced Rotamerization and Vibrational Spectra of the Conformers of Cyanomethyl Formate:  Matrix Isolation Infrared and ab Initio Studies M. DahlqvistM. HotokkaM. Räsänen pp 1260–1266 DOI: 10.1021/jp962242k

Fullerene Formation in Carbon Arc:  Electrode Gap Dependence and Plasma Spectroscopy Andrzej Huczko, Hubert Lange, Przemyslaw Byszewski, Magdalena Poplawska, and Andrzej Starski pp 1267–1269 DOI: 10.1021/jp962714v

The Dimethylamine Dimer Ion Is an Ion−Radical Complex:  A Combined TPEPICO, Variational RRKM, and ab Initio MO Study of the Fragmentation of Ionized Dimers of Dimethylamine Paul M. Mayer, Jeffrey W. Keister, and Tomas BaerMatt Evans and C. Y. NgChia-Wei Hsu pp 1270–1276 DOI: 10.1021/jp9627077

Diffuse Reflectance Infrared Studies of the Reaction of Synthetic Sea Salt Mixtures with NO2:  A Key Role for Hydrates in the Kinetics and Mechanism Sarka Langer, R. Sean Pemberton, and Barbara J. Finlayson-Pitts pp 1277–1286 DOI: 10.1021/jp962122c

Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices Philip F. Souter, Gary P. Kushto, and Lester AndrewsMatthew Neurock pp 1287–1291 DOI: 10.1021/jp962863d

Fluorescence Quenching by Oxygen. Lack of Evidence for the Complex Formation of Oxygen with 9-Cyanoanthracene and Anthracene in a Supersonic Free Jet Urs Graf, Hiromichi Niikura, and Satoshi Hirayama pp 1292–1298 DOI: 10.1021/jp962951y

Molecular Dynamics Study of a Crystalline Cluster Undergoing a Second-Order Transition. An Inchoate Model of Acetylene Prakriteswar Santikary and Lawrence S. Bartell pp 1299–1304 DOI: 10.1021/jp963311y

Temperature Coefficients of the Rate of Cl Atom Reaction with HBr in the 228−368 K Range at Millitorr Pressures Otto Dobis and Sidney W. Benson pp 1305–1312 DOI: 10.1021/jp961694u

Change of the Shape of a Chemical Vortex Due To a Local Disturbance Rubin R. Aliev, Vasily A. Davydov, Takao Ohmori, Masaru Nakaiwa, and Tomohiko Yamaguchi pp 1313–1316 DOI: 10.1021/jp962282o

Quenching Analysis of the Permanganate−Hydroxylamine Oscillator Arpád Nagy, Preben Graae Sørensen, and Finn Hynne pp 1317–1323 DOI: 10.1021/jp962559k

Manganese(II)−Superoxide Complex in Aqueous Solution Frank Jacobsen, Jerzy Holcman, and Knud Sehested pp 1324–1328 DOI: 10.1021/jp962867i

Rate of Hydrogen Atom Reaction with Ethanol, Ethanol-d5, 2-Propanol, and 2-Propanol-d7 in Aqueous Solution Stephen P. MezykDavid M. Bartels pp 1329–1333 DOI: 10.1021/jp9629957

Threshold Energy and Unimolecular Rate Constant for Elimination of HF from Chemically Activated CF3CF2CH3:  Effect of the CF3 Substituent on the α-Carbon J. Bridget McDoniel and Bert E. Holmes pp 1334–1337 DOI: 10.1021/jp963032a

Low-Temperature Rate Coefficients for Reactions of Ethynyl Radical (C2H) with Propane, Isobutane, n-Butane, and Neopentane Ray J. Hoobler, Brian J. Opansky, and Stephen R. Leone pp 1338–1342 DOI: 10.1021/jp963286w

Prediction of the Senses of Helical Amphiphilic Assemblies from Effective Intermolecular Pair Potential:  Studies on Chiral Monolayers and Bilayers Nilashis Nandi and Biman Bagchi pp 1343–1351 DOI: 10.1021/jp9605111

Assessment of Procedures for Calculating Radical Hyperfine Structures James W. Gauld, Leif A. Eriksson, and Leo Radom pp 1352–1359 DOI: 10.1021/jp961328a

Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond Shuqiang Niu and Michael B. Hall pp 1360–1365 DOI: 10.1021/jp961558p

IR Study of Hydrogen Bonds in Halogenoalcohol−Water Mixtures Kazuko Mizuno, Katsuaki Mabuchi, Tomomi Miyagawa, Yoshiyuki Matsuda, Shigeaki Kita, Maki Kaida, and Yohji Shindo pp 1366–1369 DOI: 10.1021/jp961956s

Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine Nathan J. Harris and Koop Lammertsma pp 1370–1373 DOI: 10.1021/jp962326t Supporting Info

Boron Dibromide and Boron Diiodide Ground State Neutral and Cation. Use of Effective Core Potentials Combined with ab Initio and Density Functional Theory Edmond P. F. Lee and Timothy G. Wright pp 1374–1377 DOI: 10.1021/jp962413l

Nature of Cyclobutane Bonds in the Neutral [2+2] Dimer of C60 Shuichi Ōsawa, Mitsuharu Sakai, and Eiji Ōsawa pp 1378–1383 DOI: 10.1021/jp962671i

Gradient Line Reaction Paths for Hindered Internal Rotation in H2BNH2 and Inversion in PF3 Ruslan M. Minyaev, David J. Wales, and Tiffany R. Walsh pp 1384–1392 DOI: 10.1021/jp9628343

Electronic Structure and Dynamic Properties of Solid Alkali Cyanides Antonio Buljan and Pere AlemanyEliseo Ruiz pp 1393–1399 DOI: 10.1021/jp962875z

High-Level Electron Correlation Calculations on Formamide and the Resonance Model Géza Fogarasi and Péter G. Szalay pp 1400–1408 DOI: 10.1021/jp963765v

Ring Currents and Aromaticity of Monocyclic π-Electron Systems C6H6, B3N3H6, B3O3H3, C3N3H3, C5H5-, C7H7+, C3N3F3, C6H3F3, and C6F6 Patrick W. Fowler and Erich Steiner pp 1409–1413 DOI: 10.1021/jp9637946

Photoionization of (p-Alkylphenyl)triphenylporphyrins in Neutral and Positively and Negatively Charged Vesicles:  Effects of Alkyl Chain Length and Addition of Chloroalkanes Hyung Mi Sung-Suh and Larry Kevan pp 1414–1418 DOI: 10.1021/jp962001c

Issue 08

Rotational Isomerization of Phototautomer Produced in the Excited-State Proton Transfer of 2,2‘-Bipyridin-3-ol Kunihiro Tokumura, Osamu Oyama, Hiromi Mukaihata, and Michiya Itoh pp 1419–1421 DOI: 10.1021/jp962540h

Effect of Environment on Pressure-Induced Emission of Benzophenone, 4,4‘-Dichlorobenzophenone, and 4-(Dimethylamino)benzaldehyde in Solid Media Z. A. Dreger and H. G. Drickamer pp 1422–1428 DOI: 10.1021/jp962801n

Continuous Irradiation Induced Luminescence from Benzophenone, 4,4‘-Dichlorobenzophenone, and 4-(Dimethylamino)benzaldehyde in Solid Environments and Its Pressure Dependence Z. A. Dreger and H. G. Drickamer pp 1429–1440 DOI: 10.1021/jp962802f

Effect of Cd2+ on the •H Atom Yield in the Sonolysis of Water. Evidence against the Formation of Hydrated Electrons Vladimír Mišík and Peter Riesz pp 1441–1444 DOI: 10.1021/jp963342t

Chemistry of Aromatic Cations on Water Clusters:  Magic Numbers as a Mass Spectroscopic Diagnosis of Reactivity A. Courty, M. Mons, J. Le Calvé, F. Piuzzi, and I. Dimicoli pp 1445–1450 DOI: 10.1021/jp962389b

Vibrational Overtone Spectroscopy of Butadiene Iron Tricarbonyl and 1,3-Butadiene Andrei V. Fedorov and D. L. Snavely pp 1451–1454 DOI: 10.1021/jp962621d

Ab Initio and Resonance Raman Studies of Hexafluoro-1,3-butadiene Mary S. C. Foley, Dale A. Braden, and Bruce S. HudsonMarek Z. Zgierski pp 1455–1459 DOI: 10.1021/jp962611c

Photodissociation of NH2 in the Two-Dimensional Light−Heavy−Light Approximation A. Koch pp 1460–1471 DOI: 10.1021/jp963020p

Photophysical Properties of Mono- and Multiply-Functionalized Fullerene Derivatives Dirk M. Guldi and Klaus-Dieter Asmus pp 1472–1481 DOI: 10.1021/jp9633557

Reactions of Laser-Ablated Boron Atoms with Methanol. Infrared Spectra and ab Initio Calculations of CH3BO, CH2BOH, and CH2BO in Solid Argon Dominick V. Lanzisera and Lester Andrews pp 1482–1487 DOI: 10.1021/jp963749y

Rate Constants of HO2 + NO Covering Atmospheric Conditions. 1. HO2 Formed by OH + H2O2 Birger Bohn and Cornelius Zetzsch pp 1488–1493 DOI: 10.1021/jp961396x

Isotope Specific Kinetics of Hydroxyl Radical (OH) with Water (H2O):  Testing Models of Reactivity and Atmospheric Fractionation Manvendra K. Dubey, Ralf Mohrschladt, Neil M. Donahue, and James G. Anderson pp 1494–1500 DOI: 10.1021/jp962332p

Reaction of Chloride Ion with Isopropyl Bromide at Atmospheric Pressure by Ion Mobility Spectrometry K. E. Sahlstrom, W. B. Knighton, and E. P. Grimsrud pp 1501–1508 DOI: 10.1021/jp962167d

Kinetics and Mechanism of the Reaction of Cl Atoms with 2-Methyl-1,3-butadiene (Isoprene) at 298 K M. L. Ragains and B. J. Finlayson-Pitts pp 1509–1517 DOI: 10.1021/jp962786m

Regularities in Complex Transient Oscillations in the Belousov−Zhabotinsky Reaction in a CSTR Małgorzata RachwalskaAndrzej L. Kawczyński pp 1518–1522 DOI: 10.1021/jp962866q

IR Matrix Spectroscopy of Pentachlorocyclopentadienyl Cation C5Cl5+. Effect of Chlorine as a Substituent Hrvoj Vanik, Igor Novak, and Davor Kidemet pp 1523–1525 DOI: 10.1021/jp961610h

Ab Initio Study of the Magnetic Coupling in Na6Fe2S6 Martin Mödl, Àngels Povill, Jaime Rubio, and Francesc Illas pp 1526–1531 DOI: 10.1021/jp961811l

Reaction of a Mo Atom with H2, N2, and O2:  A Density Functional Study Ana Martínez, Andreas M. Köster, and Dennis R. Salahub pp 1532–1541 DOI: 10.1021/jp961862i

MP2 and Density Functional Studies of Hydrogen Bonding in Model Trioses:  d-(+)-Glyceraldehyde and Dihydroxyacetone Marek Lozynski and Danuta Rusinska-RoszakHans-Georg Mack pp 1542–1548 DOI: 10.1021/jp962311v

Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer J. J. DannenbergSílvia Simon and Miquel Duran pp 1549–1554 DOI: 10.1021/jp962434f

Ab Initio Study of the AlX3···2H2O (X = F, Cl) and AlF3···3H2O Complexes M. Krossner, G. Scholz, and R. Stösser pp 1555–1560 DOI: 10.1021/jp962534l

Ab Initio Study of the H2 Elimination from CH2OH+, CH2NH2+, and CH2SH+ D. Suárez and T. L. Sordo pp 1561–1566 DOI: 10.1021/jp962752e

Pt+-Catalyzed Oxidation of Methane:  Theory and Experiment Maria Pavlov, Margareta R. A. Blomberg, and Per E. M. SiegbahnRalf Wesendrup, Christoph Heinemann, and Helmut Schwarz pp 1567–1579 DOI: 10.1021/jp962966w

Nearly ab Initio Thermochemistry:  The Use of Reaction Schemes. Application to IO and HOI Parviz Hassanzadeh and Karl K. Irikura pp 1580–1587 DOI: 10.1021/jp963011g

An ab Initio Study of the Three-Channel Reaction between Methanol and Hydrogen Atoms:  BAC-MP4 and Gaussian-2 Calculations G. Lendvay, T. Bérces, and F. Márta pp 1588–1594 DOI: 10.1021/jp963188a

Rotational−Vibrational Levels of Diatomic Molecules Represented by the Tietz−Hua Rotating Oscillator Joseph A. KuncFrancisco J. Gordillo-Vázquez pp 1595–1602 DOI: 10.1021/jp962817d

Theoretical Study of the Vibrational Structure of the He I Photoelectron Spectrum of H2Se Foo-Tim Chau, Edmond Pak-Fai Lee, and De-Chao Wang pp 1603–1608 DOI: 10.1021/jp9632293

“Mining Minima”:  Direct Computation of Conformational Free Energy Martha S. Head, James A. Given, and Michael K. Gilson pp 1609–1618 DOI: 10.1021/jp963817g

Computer Simulation of the Ion Escape from High-Energy Electron Tracks in Nonpolar Liquids Laurens D. A. Siebbeles, Witold M. Bartczak, Michel Terrissol, and Andries Hummel pp 1619–1627 DOI: 10.1021/jp962166l

Diffusion−Kinetic Modeling of the γ-Radiolysis of Liquid Cycloalkanes Jay A. LaVerne and Simon M. PimblottLaszlo Wojnarovits pp 1628–1634 DOI: 10.1021/jp962232j

Issue 09

Investigation of the Photoinduced Electron Transfer Reaction between 9,10-Dicyanoanthracene and 1-Methylnaphthalene in Acetonitrile Using Picosecond Transient Grating Spectroscopy Eric Vauthey pp 1635–1639 DOI: 10.1021/jp961853+

Infrared Hole Burning and Crystal Structures of Ammonium Tosylate and Ammonium Triflate Zhan Chen, Suli Fei, and Herbert L. Strauss pp 1640–1645 DOI: 10.1021/jp9625164 Supporting Info

Photoinduced Electron Transfer at the Core/Shell Interface of Polystyrene−Anthracene−Poly(methacrylic acid) Diblock Copolymer Micelles in Aqueous Media A. R. Eckert, T. J. Martin, and S. E. Webber pp 1646–1656 DOI: 10.1021/jp962891w

Friction Coefficients and Correlation Times for Anisotropic Rotational Diffusion of Molecules in Liquids Obtained from Hydrodynamic Models and 13C Relaxation Data Ralf Peter Klüner and Andreas Dölle pp 1657–1661 DOI: 10.1021/jp963417t

New, High-Performance, Hydrogenated Paramagnetic Solution for Use in Earth Field DNP-NMR Magnetometers K. Lang, M. Moussavi, and E. Belorizky pp 1662–1671 DOI: 10.1021/jp962283g

Conformational Analysis of Molecular Complexes between Sodium and 1,2-Dimethoxyethane:  Photoionization and ab Initio Molecular Orbital Studies T.-S. Yeh and T.-M. Su pp 1672–1679 DOI: 10.1021/jp9627178 Supporting Info

Electron States of 1:2 Addition Compounds of TiCl4 with Diethyl Ether and Diethyl Sulfide:  HeI Photoelectron and Electron Energy Loss Spectroscopy Studies S. P. Ananthavel and M. S. Hegde pp 1680–1683 DOI: 10.1021/jp962651g

Structural Elucidation of Fullerene Dimers by High-Resolution Ion Mobility Measurements and Trajectory Calculation Simulations Alexandre A. Shvartsburg, Robert R. Hudgins, Philippe Dugourd, and Martin F. Jarrold pp 1684–1688 DOI: 10.1021/jp9637901

Unusual Size Dependence of Nonradiative Charge Recombination Rates in Acetylene-Bridged Compounds M. Biswas, Paul Nguyen, Todd B. Marder, and L. R. Khundkar pp 1689–1695 DOI: 10.1021/jp960851m

Pressure Driven Ligand Rearrangement Reaction in a Cobalt−Chloride Complex Ray Engelke, Donald R. Pettit, and Stephen A. Sheffield pp 1696–1704 DOI: 10.1021/jp9629405

Quantum Chemistry Study of the Interactions of Li+, Cl-, and I- Ions with Model Ethers Grant D. SmithRichard L. Jaffe and Harry Partridge pp 1705–1715 DOI: 10.1021/jp961417n

Dedicated Molecular Orbitals for the Variational Determination of the Electron-Transfer Matrix Element. Method and Application to a Cu(I)−Cu(II) Mixed Valence Compound Carmen Jiménez Calzado and Javier Fernández SanzOscar Castell and Rosa Caballol pp 1716–1721 DOI: 10.1021/jp962069s Supporting Info

G2 Molecular Orbital Study of the Reactions of Water with Cl+(3P) and Cl+(1D) M. Manuel, O. Mó, and M. Yáñez pp 1722–1730 DOI: 10.1021/jp9622750

Conformational Stabilization by Intramolecular OH···S and CH···O Interactions in 2-(Methylthio)ethanol. Matrix-Isolation Infrared Spectroscopy and ab Initio MO Calculations Hiroshi Yoshida, Takanori Harada, Tomoko Murase, Keiichi Ohno, and Hiroatsu Matsuura pp 1731–1737 DOI: 10.1021/jp9624010

Investigation of Some Properties of Multicenter Bond Indices Robert PonecIstván Mayer pp 1738–1741 DOI: 10.1021/jp962510e

Unified Reaction Valley Approach Mechanism of the Reaction CH3 + H2 → CH4 + H Zoran Konkoli, Elfi Kraka, and Dieter Cremer pp 1742–1757 DOI: 10.1021/jp962877j

Hydroxide Attack on Acetylene:  Theoretical Structures and Energies O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 1758–1762 DOI: 10.1021/jp962984d Supporting Info

Comparative Study of Optical Nonlinearities in Substituted Polyynes versus the Corresponding Polyenes and Polyphenyls I. D. L. Albert, J. O. Morley, and D. Pugh pp 1763–1766 DOI: 10.1021/jp963040r

Ab Initio Study of Bromine Dioxides OBrO and BrOO L. F. PaciosP. C. Gómez pp 1767–1773 DOI: 10.1021/jp963281z

Speciation of 1-Alkyl-4-cyanopyridinium Iodide David A. Binder and Maurice M. Kreevoy pp 1774–1781 DOI: 10.1021/jp963886v

Solvent Reorganization Energy in Excited-State Electron-Transfer Reactions. Quenching and Geminate-Pair Back Electron Transfer Catherine D. Clark and Morton Z. Hoffman p 1782 DOI: 10.1021/jp970161y

Issue 10

Radiolytic Reduction of a Water-Soluble Fullerene Cluster Dirk M. Guldi, Hartmut Hungerbühler, and Klaus-Dieter Asmus pp 1783–1786 DOI: 10.1021/jp963409c

Dipole−Dipole Electronic Energy Transfer. Fluorescence Decay Functions for Arbitrary Distributions of Donors and Acceptors. II. Systems with Spherical Symmetry A. Yekta and M. A. WinnikJ. P. S. Farinha and J. M. G. Martinho pp 1787–1792 DOI: 10.1021/jp9633963

Anisotropy of Molecular Reorientation in Pure Liquid Benzene Using Nuclear Relaxation of the Longitudinal 13C−1H Two-Spin Order Hélène Python, Pierre Mutzenhardt, and Daniel Canet pp 1793–1797 DOI: 10.1021/jp963130w

Infrared Spectroscopy of (Phenol)n+ (n = 2−4) and (Phenol−Benzene)+ Cluster Ions Asuka Fujii, Atsushi Iwasaki, Kazuhiro Yoshida, Takayuki Ebata, and Naohiko Mikami pp 1798–1803 DOI: 10.1021/jp961910z

Transition Energies and Emission Oscillator Strengths of Helium in Model Plasma Environments X. Lopez, C. Sarasola, and J. M. Ugalde pp 1804–1807 DOI: 10.1021/jp9623103

Neutron Inelastic Scattering, Optical Spectroscopies, and Scaled Quantum Mechanical Force Fields for Analyzing the Vibrational Dynamics of Pyrimidine Nucleic Acid Bases. 2. Thymine A. Aamouche and M. GhomiC. CoulombeauL. Grajcar and M. H. BaronH. JobicG. Berthier pp 1808–1817 DOI: 10.1021/jp962318c

Rydberg Complexes of Methyl Chloride Characterized by (2+1) and (3+1) Resonance-Enhanced Multiphoton Ionization Michael G. Szarka, David S. Green, David T. Cramb, and Stephen C. Wallace pp 1818–1826 DOI: 10.1021/jp962334+

Absorption and Fluorescence Studies of Acridine in Subcritical and Supercritical Water E. Todd Ryan, Tao Xiang, Keith P. Johnston, and Marye Anne Fox pp 1827–1835 DOI: 10.1021/jp962676f

Structures of Silicon-Doped Carbon Clusters James L. Fye and Martin F. Jarrold pp 1836–1840 DOI: 10.1021/jp962759w

Vibrational Spectroscopy of Small Matrix-Isolated Linear Carbon Cluster Anions Jan Szczepanski, Scott Ekern, and Martin Vala pp 1841–1847 DOI: 10.1021/jp963200z

Quantitative EPR Spin Trapping. 1. Nitrogen Dioxide Radicals and Nitrite Ions from Energetic Materials in Alkaline Aqueous Solution M. D. PaceA. J. Carmichael pp 1848–1853 DOI: 10.1021/jp961578r

Micromixing Effects on Autocatalytic Reactions in a Stirred Tank:  The Random Replacement IEM Model D. J. Lee, P. C. Chang, and C. Y. Mou pp 1854–1858 DOI: 10.1021/jp962351z

Theoretical Study of the Elimination Kinetics of Carboxylic Acid Derivatives in the Gas Phase. Decomposition of 2-Chloropropionic Acid Vicent S. Safont, Vicente Moliner, and Juan AndrésLuís R. Domingo pp 1859–1865 DOI: 10.1021/jp962533t Supporting Info

Methyl Loss Kinetics of Energy-Selected 1,3-Butadiene and Methylcyclopropene Cations Jeffrey W. Keister and Tomas BaerMatt Evans and C. Y. NgChia-Wei Hsu pp 1866–1872 DOI: 10.1021/jp9629001

Kinetics of Cl Atom Reactions with Methane, Ethane, and Propane from 292 to 800 K Jeffrey S. Pilgrim, Andrew McIlroy, and Craig A. Taatjes pp 1873–1880 DOI: 10.1021/jp962916r

Deuterium Kinetic Isotope Effect and Temperature Dependence in the Reactions of CH[2Π] with Methane and Acetylene Holger Thiesemann, John MacNamara, and Craig A. Taatjes pp 1881–1886 DOI: 10.1021/jp9630333

Photoinduced Electron Transfer and Geminate Recombination in Liquids Kristin Weidemaier, H. L. Tavernier, S. F. Swallen, and M. D. Fayer pp 1887–1902 DOI: 10.1021/jp962973k

Real-Time Kinetics of the Uptake of ClONO2 on Ice and in the Presence of HCl in the Temperature Range 160 K ≤ T ≤ 200 K R. Oppliger, A. Allanic, and M. J. Rossi pp 1903–1911 DOI: 10.1021/jp963065q

Polar Effect in Hydrogen Abstraction Reactions from Halo-Substituted Methanes by Methyl Radical:  A Comparison between Hartree−Fock, Perturbation, and Density Functional Theories Fernando Bernardi and Andrea Bottoni pp 1912–1919 DOI: 10.1021/jp9620680

Quantum Mechanics and Molecular Mechanics Studies of the Low-Energy Conformations of 9-Crown-3 Wayne P. Anderson, Philip Behm, Jr., and Timothy M. GlennonMichael C. Zerner pp 1920–1926 DOI: 10.1021/jp962172h

Assessment of Basis Set and Functional Dependencies in Density Functional Theory:  Studies of Atomization and Reaction Energies Jaime M. Martell and John D. GoddardLeif A. Eriksson pp 1927–1934 DOI: 10.1021/jp962783+ Supporting Info

Classical and Quantum Simulations of Tryptophan in Solution Thomas Simonson, Chung F. Wong, and Axel T. Brünger pp 1935–1945 DOI: 10.1021/jp962810w

New Isomers of N8 without Double Bonds Anmin Tian, Fujiang Ding, and Liangfu ZhangYaoming Xie and Henry F. Schaefer III pp 1946–1950 DOI: 10.1021/jp962878b

Infrared Spectrum and Structure of Me2TiCl2 and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl3 and Me2TiCl2 G. Sean McGrady, Anthony J. Downs, and Neil C. BednallDonald C. McKeanWalter Thiel and Volker JonasGernot FrenkingWolfgang Scherer pp 1951–1968 DOI: 10.1021/jp962976x

Atomic Sulfur and Chlorine Interaction with Pdn Clusters (n = 1−6):  A Density Functional Study Gabriele Valerio and Hervé Toulhoat pp 1969–1974 DOI: 10.1021/jp9630028

MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation) Ersan Demiralp, Siddharth Dasgupta, and William A. Goddard III pp 1975–1981 DOI: 10.1021/jp963004s

Ab Initio Study of the Hydrogen Bonding between Pyrrole and Hydrogen Fluoride:  A Comparison of NH···F and FH···π Interactions J. C. JiangM.-H. Tsai pp 1982–1988 DOI: 10.1021/jp9633254

Issue 11

Solvent Dependence of the First Molecular Hyperpolarizability of p-Nitroaniline Revisited J. N. Woodford, M. A. Pauley, and C. H. Wang pp 1989–1992 DOI: 10.1021/jp9639861

Experimental Design in Global Compartmental Analysis of Reversible Intramolecular Two-State Excited-State Processes with Added Quencher G. Bhaskar Dutt, Noël Boens, Andrzej Kowalczyk, Frans C. De Schryver, and Marcel Ameloot pp 1993–2002 DOI: 10.1021/jp962147b

Photochemically Induced Electronic-To-Electronic Energy Transfer in Geminate CO···O van der Waals Pair Generated through Vacuum Ultraviolet Photolysis of CO2 in Ar Matrices Murthy S. Gudipati pp 2003–2009 DOI: 10.1021/jp962457u

Effect of S1 Torsional Dynamics on the Time-Resolved Fluorescence Spectra of 9,9‘-Bianthryl in Solution Karsten Elich, Minoru Kitazawa, and Tadashi OkadaRüdiger Wortmann pp 2010–2015 DOI: 10.1021/jp9639105

Excited Singlet State Reactions of Triphenylpyrylium Ion with Electron Donors:  Evidence for Electron Transfer and the Observation of Marcus Inverted Region for the Charge Shift in the Radical Pair S. S. Jayanthi and P. Ramamurthy pp 2016–2022 DOI: 10.1021/jp9639408

Relaxation Paths from a Conical Intersection:  The Mechanism of Product Formation in the Cyclohexadiene/Hexatriene Photochemical Interconversion Marco Garavelli, Paolo Celani, Monica Fato, Michael J. Bearpark, Barry R. Smith, Massimo Olivucci, and Michael A. Robb pp 2023–2032 DOI: 10.1021/jp961554k Supporting Info

Incubation and Photoablation of Poly(methyl methacrylate) at 248 nm. New Insight into the Reaction Mechanism Using Photofragment Translational Spectroscopy Douglas J. Krajnovich pp 2033–2039 DOI: 10.1021/jp961620i

Orange Flame from Active Nitrogen and Oxygen in the Absence of a Metal Catalyst Resulting from Collisional Intersystem Crossing into N2(B 3Πg) Efstathios Kamaratos pp 2040–2044 DOI: 10.1021/jp962087+

Electronic Structure of the BF2 Radical Determined by ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy Dean B. Atkinson, Karl K. Irikura, and Jeffrey W. Hudgens pp 2045–2049 DOI: 10.1021/jp9623251

Weak Temperature Dependence in the Magnetic Circular Dichroism of Matrix-Isolated Copper Phthalocyanine Cara L. Dunford and Bryce E. Williamson pp 2050–2054 DOI: 10.1021/jp962394f

Connecting Cluster Anion Properties to Bulk:  Ion Solvation Free Energy Trends with Cluster Size and the Surface vs Internal Nature of Iodide in Water Clusters James V. Coe pp 2055–2063 DOI: 10.1021/jp962490g

Gas-Phase Metal Ion Ligation:  Collision-Induced Dissociation of Fe(N2)x+ (x = 1−5) and Fe(CH2O)x+ (x = 1−4) Brenda L. Tjelta and P. B. Armentrout pp 2064–2073 DOI: 10.1021/jp9625624

Photochemical Reaction of Ozone with Chloroiodomethane and Bromochloromethane in Solid Argon at 14 K. FTIR Spectra of the Intermediate, CH2ClIO, and the Complexes HC(O)Cl···HI, HC(O)Cl···HBr, HC(O)Br···HCl, COBrCl, (CO)(HCl)(HI), and (CO)(HBr)(HCl) Robin J. H. Clark and Jonathan R. Dann pp 2074–2082 DOI: 10.1021/jp9628085

Effects of Additional Linkers in Biphenyl-4,4‘-dinitrene on the Low-Lying Singlet−Triplet Energy Gap and Zero-Field Splitting Shigeaki Nimura, Osamu Kikuchi, Tsuguyori Ohana, Akira Yabe, Shigeo Kondo, and Masahiro Kaise pp 2083–2088 DOI: 10.1021/jp9629710

Electron-Energy-Loss Spectroscopy and Theoretical Study of Triplet and Singlet Excited States of Fulvene Knut R. Asmis, Michael Allan, and Olivier SchaferMarkus Fülscher pp 2089–2095 DOI: 10.1021/jp963129x

Structures of CnHx+ Molecules for n ≤ 22 and x ≤ 5:  Emergence of PAHs and Effects of Dangling Bonds on Conformation Seonghoon Lee, Nigel Gotts, Gert von Helden, and Michael T. Bowers pp 2096–2102 DOI: 10.1021/jp963140x

Chemical Bonding between Cu and Oxygen - Copper Oxides vs O2 Complexes:  A Study of CuOx (x = 0−6) Species by Anion Photoelectron Spectroscopy Hongbin Wu, Sunil R. Desai, and Lai-Sheng Wang pp 2103–2111 DOI: 10.1021/jp9631442

Crystallization Kinetics of HNO3/H2O Films Representative of Polar Stratospheric Clouds Robert T. Tisdale, Ann M. Middlebrook, Anthony J. Prenni, and Margaret A. Tolbert pp 2112–2119 DOI: 10.1021/jp9624156

Electron Transfer from Cyclohexane to Photoexcited Aromatic Ions. Generation and Kinetics of High-Mobility Solvent Holes I. A. Shkrob, M. C. Sauer, Jr., K. H. Schmidt, A. D. Liu, J. Yan, and A. D. Trifunac pp 2120–2123 DOI: 10.1021/jp9624717

Electron Transfer Chemistry of Psoralen and Coumarin Derivatives by Means of Radiolytic and Electrochemical Experiments Tonqgian Chen and Matthew S. PlatzMarc Robert and Jean-Michel SavéantAndrzej Marcinek, Jacek Rogowski, and Jerzy GebickiZhendong Zhu and Thomas Bally pp 2124–2130 DOI: 10.1021/jp963097d

Heterogeneous Interactions of HBr and HOCl with Cold Sulfuric Acid Solutions:  Implications for Arctic Boundary Layer Bromine Chemistry Jonathan P. D. Abbatt and John B. Nowak pp 2131–2137 DOI: 10.1021/jp963117b

Kinetics of C2 Reactions during High-Temperature Pyrolysis of Acetylene T. Kruse and P. Roth pp 2138–2146 DOI: 10.1021/jp963373o

Effect of Light on the Belousov−Zhabotinsky Reaction in Water-in-Oil Microemulsions of Aerosol OT in Octane Vladimir K. VanagIchiro Hanazaki pp 2147–2152 DOI: 10.1021/jp9637183

Radiolytic Studies of the Mechanism of Autoxidation of Triphenylphosphine and Related Compounds Z. B. Alfassi and P. NetaBruce Beaver pp 2153–2158 DOI: 10.1021/jp9637486

Solvent Effect on the Electronic Structure of Molecules Studied by the Langevin Dipoles/Monte Carlo Approach Józef Lipiński and Wojciech Bartkowiak pp 2159–2165 DOI: 10.1021/jp962312n

G2 Study of the Triplet and Singlet [H3, P2]+ Potential Energy Surfaces. Mechanisms for the Reaction of P+(1D,3P) with PH3 Elso M. Cruz, Xabier Lopez, Mirari Ayerbe, and Jesus M. Ugalde pp 2166–2172 DOI: 10.1021/jp962357o Supporting Info

Structures and Conformations of CF3SC(O)F and CF3SC(O)Cl:  Gas-Phase Electron Diffraction, Vibrational Analysis, and Theoretical Calculations Karina I. Gobbato, Hans-Georg Mack, Heinz Oberhammer, Sonia E. Ulic, Carlos O. Della Védova, and Helge Willner pp 2173–2177 DOI: 10.1021/jp963435a

A Numerical Method for the Topological Analysis of the Laplacian of the Electronic Charge Density in Molecules and Solids Yosslen Aray, Jesús Rodríguez, and Roberto López-Boada pp 2178–2184 DOI: 10.1021/jp962390a

Efficiency of the Local Torsional Deformations Method for Identifying the Stable Structures of Cyclic Molecules Canan Baysal and Hagai Meirovitch pp 2185–2191 DOI: 10.1021/jp9627537

Ab Initio Calculations of the Ground Electronic States of Polyiodide Anions Stephanie B. Sharp and Gregory I. Gellene pp 2192–2197 DOI: 10.1021/jp962755r

Predictions of Crystal Packings for Uracil, 6-Azauracil, and Allopurinol:  The Interplay between Hydrogen Bonding and Close Packing Sarah L. Price and Keith S. Wibley pp 2198–2206 DOI: 10.1021/jp9629811

Calculation of Static Third-Order Polarizabilities of Large Organic Molecules B. H. Cardelino, C. E. Moore, and D. O. Frazier pp 2207–2214 DOI: 10.1021/jp963822k

Issue 12

Peculiar Structures of Small Magnesium Carbide Clusters:  MgC2, (MgC2)2, and (MgC2)4 Alexander I. Boldyrev and Jack Simons pp 2215–2217 DOI: 10.1021/jp962907i

Mediated Energy Transfer in Covalently Linked Porphyrin Dimers Kristine Kilså Jensen, Sofia B. van Berlekom, Johan Kajanus, Jerker Mårtensson, and Bo Albinsson pp 2218–2220 DOI: 10.1021/jp970246z

One- and Two-Color Infrared Multiphoton Dissociation of C3F6 J. A. Torresano and M. Santos pp 2221–2228 DOI: 10.1021/jp961454e

Translational Relaxation of Hot O(1D) by Inelastic Collision with N2 Molecule:  Ab Initio MO and Classical Trajectory Studies Hiroto Tachikawa, Koichi Ohnishi, Takayuki Hamabayashi, and Hiroshi Yoshida pp 2229–2232 DOI: 10.1021/jp961760s

Theoretical Study for Solvent Effect on the Potential Energy Surface for the Double Proton Transfer in Formic Acid Dimer and Formamidine Dimer Jae-Hyun Lim, Eok Kyun Lee, and Yongho Kim pp 2233–2239 DOI: 10.1021/jp9626226

High-Pressure Studies of Dynamic Solvent Effects on Large Amplitude Isomerization:  2-(2-Propenyl)anthracene Kimihiko Hara, Naoki Ito, and Okitsugu Kajimoto pp 2240–2244 DOI: 10.1021/jp962941x

First Evaluation of Ultrafast (Ground State) Intramolecular Electron Transfer Rate in Solution by NMR Spin−Lattice Relaxation. An Application to Mixed-Valence Biferrocene Monocation (Fe(II), Fe(III)) Akiko Masuda, Yuichi Masuda, and Yutaka Fukuda pp 2245–2253 DOI: 10.1021/jp963317n

Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde:  Experimental versus Quantum Chemical Data Heike Lampert, Werner Mikenda, and Alfred Karpfen pp 2254–2263 DOI: 10.1021/jp962933g Supporting Info

On the Fragmentation of Nitrobenzene and Nitrotoluenes Induced by a Femtosecond Laser at 375 nm C. KosmidisK. W. D. Ledingham, H. S. Kilic, T. McCanny, and R. P. SinghalA. J. Langley and W. Shaikh pp 2264–2270 DOI: 10.1021/jp963187i

Fluorescence Spectral Study of 9-Acridinecarboxylic Acid and Its Methyl Ester. Understanding the Unusual Fluorescence Behavior of 9-Anthroic Acid Joykrishna Dey, Judson L. Haynes III, and Isiah M. WarnerAsit K. Chandra pp 2271–2278 DOI: 10.1021/jp963263h

Chemistry of Mg+ and Mg2+ in Association with Methanol Clusters C. A. Woodward, M. P. Dobson, and A. J. Stace pp 2279–2287 DOI: 10.1021/jp9639410

Rotational and Vibrational Spectroscopy and Ideal Gas Heat Capacity of HFC 134a (CF3CFH2) Li-Hong Xu, Anne M. Andrews, Richard R. Cavanagh, Gerald T. Fraser, Karl K. Irikura, and Frank J. LovasJens-Uwe Grabow and Wolfgang StahlMichael K. Crawford and Robert J. Smalley pp 2288–2297 DOI: 10.1021/jp9640383

Spectroscopy of Hydrothermal Reactions. 6. Kinetics and Pathway of Conversion of Carbohydrazide to CO2 and N2H4 at 503−543 K J. W. Schoppelrei and T. B. Brill pp 2298–2303 DOI: 10.1021/jp961806h

Stirring Effects and Phase-Dependent Inhomogeneity in Chemical Oscillations:  The Belousov−Zhabotinsky Reaction in a CSTR Fathei Ali and Michael Menzinger pp 2304–2309 DOI: 10.1021/jp9624515

A Classical Trajectory Study of O- + HF → OH + F- Stephanie Lau and Sally Chapman pp 2310–2315 DOI: 10.1021/jp962555f

Uptake of NO3 on Water Solutions:  Rate Coefficients for Reactions of NO3 with Cloud Water Constituents T. Imamura, Y. Rudich, R. K. Talukdar, R. W. Fox, and A. R. Ravishankara pp 2316–2322 DOI: 10.1021/jp962787e

Kinetics of Ground-State Cd Reactions with Cl2, O2, and HCl over Wide Temperature Ranges Jasmina Hranisavljevic and Arthur Fontijn pp 2323–2326 DOI: 10.1021/jp963074z

Oxidation of Methylmalonic Acid by Cerium(IV). Evidence for Parallel Reaction Pathways Per Olav Kvernberg, Eddy W. Hansen, Bjørn Pedersen, Asbjørn Rasmussen, and Peter Ruoff pp 2327–2331 DOI: 10.1021/jp963316v

Intramolecular Radiative and Radiationless Charge Recombination Processes in Donor−Acceptor Carbazole Derivatives Andrzej Kapturkiewicz, Jerzy Herbich, and Jerzy KarpiukJacek Nowacki pp 2332–2344 DOI: 10.1021/jp9634565

Density Functional Theory Study of the Methylperoxy Radical Isomerization Branko S. Jursic pp 2345–2349 DOI: 10.1021/jp962615h

Molecular Design, Syntheses, and Physical Properties of Nonpolymeric Amorphous Dyes for Electron Transport Katsuyuki Naito, Masatoshi Sakurai, and Syun Egusa pp 2350–2357 DOI: 10.1021/jp963233e

A Theoretical Study of the Reaction H2 + Fe(CO)4 H2Fe(CO)4 Wenhua Wang and Eric Weitz pp 2358–2363 DOI: 10.1021/jp964090z

Issue 13

Reaction of O(1D) with Silane:  Direct Production of SiO K. Okuda, K. Yunoki, T. Oguchi, Y. Murakami, A. Tezaki, M. Koshi, and H. Matsui pp 2365–2370 DOI: 10.1021/jp9622389

Photodetachment of Singly Solvated Halide Ions Yarjing Yang, Harrald V. Linnert, Jose M. Riveros, Kathryn R. Williams, and John R. Eyler pp 2371–2378 DOI: 10.1021/jp960451z

Ab Initio Study of the Mechanism of Photolytic Deazatization of 2,3-Diazabicyclo[2.2.2]oct-2-ene and 2,3-Diazabicyclo[2.2.1]hept-2-ene Mark J. Roberson and Jack Simons pp 2379–2383 DOI: 10.1021/jp962672a

Cation Vibrational Spectra of Indole and Indole−Argon van der Waals Complex. A Zero Kinetic Energy Photoelectron Study Tomáš Vondrák, Shin-ichiro Sato, and Katsumi Kimura pp 2384–2389 DOI: 10.1021/jp9627887

Radical Cation of Naphthalene on H−ZSM-5 Zeolite and in CFCl3 Matrix. A Theoretical and Experimental EPR, ENDOR, and ESEEM Study Roland Erickson, Nikolas P. Benetis, Anders Lund, and Mikael Lindgren pp 2390–2396 DOI: 10.1021/jp9631994

Matrix-Isolation FTIR Studies and Theoretical Calculations of Hydrogen-Bonded Complexes of Imidazole. A Comparison between Experimental Results and Different Calculation Methods Marlies K. Van Bael, Johan Smets, Kristien Schoone, Linda Houben, William McCarthy, Ludwik Adamowicz, Maciej J. Nowak, and Guido Maes pp 2397–2413 DOI: 10.1021/jp963711l

Infrared Spectra of Perdeuterated Naphthalene, Phenanthrene, Chrysene, and Pyrene Charles W. Bauschlicher, Jr., Stephen R. Langhoff, and Scott A. SandfordDouglas M. Hudgins pp 2414–2422 DOI: 10.1021/jp963740w

Laser-Induced Fluorescence Spectroscopy of Jet-Cooled Benzophenone Ketyl Radical Shin-ichi Wada, Yoshihisa Matsushita, and Kinichi Obi pp 2423–2428 DOI: 10.1021/jp9637791

Absolute Fluorescence Yields from Electron-Irradiated Gases. 3. XeCl* and XeI* S. P. Mezyk, R. Cooper, and J. G. Young pp 2429–2435 DOI: 10.1021/jp962917j

Rate Coefficients of Hydroxyl Radical Reaction with Dimethyl Ether and Methyl tert-Butyl Ether over an Extended Temperature Range Muhammad Arif, Barry Dellinger, and Philip H. Taylor pp 2436–2441 DOI: 10.1021/jp963119w

Muonium Reactions with Oxalic Acid and Oxalate Ions in Water:  Huge Kinetic Isotope Effects When Compared with H John M. Stadlbauer, Mary V. Barnabas, and David C. Walker pp 2442–2444 DOI: 10.1021/jp963392y

Contribution of the Tail of a Biexponential Energy-Transfer Probability Distribution to Thermal Unimolecular Rate Coefficients V. Bernshtein and I. OrefG. Lendvay pp 2445–2450 DOI: 10.1021/jp963876u

Reaction Chemistry of ZnTe Metalorganic Vapor-Phase Epitaxy Kerri J. Wilkerson, Menno J. Kappers, and Robert F. Hicks pp 2451–2458 DOI: 10.1021/jp963990c

Ab Initio Study of Trimethyl Phosphate:  Conformational Analysis, Dipole Moments, Vibrational Frequencies, and Barriers for Conformer Interconversion Lisa George, K. S. Viswanathan, and Surjit Singh pp 2459–2464 DOI: 10.1021/jp9625570

Theoretical Study on the Stability of Low-Spin Hydridomethyl Complexes of the First-Row Transition Metal Cations M. Hendrickx, M. Ceulemans, K. Gong, and L. Vanquickenborne pp 2465–2470 DOI: 10.1021/jp962754z

Thermodynamic Parameters and Group Additivity Ring Corrections for Three- to Six-Membered Oxygen Heterocyclic Hydrocarbons Tsan H. Lay, Takahiro Yamada, Po-Lun Tsai, and Joseph W. Bozzelli pp 2471–2477 DOI: 10.1021/jp9629497

Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives Anders BrooGreg Pearl and Michael C. Zerner pp 2478–2488 DOI: 10.1021/jp9629699

Acetamidine−X+ and Guanidine−X+ (X = Li, Na, Mg, Al) Complexes in the Gas-Phase. A Theoretical Study Emmanuelle Leon, Badia Amekraz, Jeanine Tortajada, Jean-Pierre Morizur, Ana I. González, Otilia Mó, and Manuel Yáñez pp 2489–2495 DOI: 10.1021/jp963357r Supporting Info

Valence Bond and Molecular Orbital Descriptions of the Three-Electron Bond Richard D. Harcourt pp 2496–2501 DOI: 10.1021/jp963358j

Comparison of the Becke−Lee−Yang−Parr and Becke−Perdew−Wang Exchange-Correlation Functionals for Geometries of Cyclopentadienyl−Transition Metal Complexes E. A. McCullough, Jr.E. Aprà and J. Nichols pp 2502–2508 DOI: 10.1021/jp963430d

Origin of the Stereoselectivity of the Intramolecular 1,2-Hydrogen Shift in Singlet Chlorocarbenes. A Theoretical Study Gennadii V. Shustov, Michael T. H. Liu, and Arvi Rauk pp 2509–2513 DOI: 10.1021/jp963730v Supporting Info

NMR Chemical Shifts of Zr@C28. How Shielded Can 91Zr Get? M. Bühl pp 2514–2517 DOI: 10.1021/jp963882q

Comment on “Ab Initio Characterization of HOClO3 and HO4Cl:  Implications for Atmospheric Chemistry” A. I. Karelin p 2518 DOI: 10.1021/jp960819s

Issue 14

Time-Resolved Laser-Induced Fluorescence Study of Photoinduced Electron Transfer at the Water/1,2-Dichloroethane Interface Robert A. W. Dryfe, Zhifeng Ding, R. Geoffrey Wellington, Pierre F. Brevet, Alexander M. Kuznetzov, and Hubert H. Girault pp 2519–2524 DOI: 10.1021/jp9630434

Determination of k‘−J‘ Correlations of Reaction Products by Fluorescence-Imaging Techniques. 1. Linearly Polarized Excitation Scheme Kuo-mei Chen and Jia-lin Chang pp 2525–2535 DOI: 10.1021/jp9625467

Evidence of Conformational Heterogeneity for Carbohydrate Mimetics. NMR Study of Methyl β-C-Lactoside in Aqueous Solution Gilles Rubinstenn, Pierre Sinaÿ, and Patrick Berthault pp 2536–2540 DOI: 10.1021/jp962789z

Consequences of Conical Intersections in the H + O2 → OH + O Reaction? Ruian Fei, Xiaonan S. Zheng, and Gregory E. Hall pp 2541–2545 DOI: 10.1021/jp963334c

Direct Identification of the C2H(X2Σ+) + O(3P) → CH(A2Δ) + CO Reaction as the Source of the CH(A2Δ→X2Π) Chemiluminescence in C2H2/O/H Atomic Flames Katia Devriendt and Jozef Peeters pp 2546–2551 DOI: 10.1021/jp963434i

Quenching of Singlet Oxygen and Sensitized Delayed Phthalocyanine Fluorescence Yulan Fu, Alexander A. Krasnovsky, Jr., and Christopher S. Foote pp 2552–2554 DOI: 10.1021/jp9639004

Experimental Femtosecond Photoionization of NaI C. Jouvet, S. Martrenchard, D. Solgadi, and C. Dedonder-LardeuxM. Mons, G. Grégoire, I. Dimicoli, F. Piuzzi, J. P. Visticot, J. M. Mestdagh, P. D'Oliveira, P. Meynadier, and M. Perdrix pp 2555–2560 DOI: 10.1021/jp9639049

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 2. The UV Spectra of RO2• Radicals D. MarićJ. N. CrowleyJ. P. Burrows pp 2561–2567 DOI: 10.1021/jp961715k

Ring Puckering and CH Stretching Spectra. 3. High Vibrational States of Gaseous Monohydrogenated Cyclopentene-4-h1 L. Lespade, S. Rodin-Bercion, and D. Cavagnat pp 2568–2573 DOI: 10.1021/jp962364c

Thermochemistry of the Gas Phase Reactions of Fluorofullerene Anions Olga V. Boltalina, Dmitry B. Ponomarev, Andrey Ya. Borschevskii, and Lev N. Sidorov pp 2574–2577 DOI: 10.1021/jp962392v

Styrene Clusters in a Supersonic Jet:  Reactive and Nonreactive Systems S. Kendler and Y. Haas pp 2578–2588 DOI: 10.1021/jp9626428

Methyl versus Aryl CH and CD Stretching Overtone Intensities in the Vapor Phase Spectra of Toluenes Henrik G. Kjaergaard, David M. Turnbull, and Bryan R. Henry pp 2589–2596 DOI: 10.1021/jp963100t

Insertion of Amines and Alcohols into Proton-Bound Dimers. A Density Functional Study Jan M. L. Martin, Viktorya Aviyente, and Chava Lifshitz pp 2597–2606 DOI: 10.1021/jp963308e Supporting Info

Thermochemistry of the Gas Phase Molecular Complex of Benzene with Oxygen Juan J. Casero and Jeffrey A. Joens pp 2607–2609 DOI: 10.1021/jp963390d

Thermodynamic Study of Small Silicon Carbide Clusters with a Mass Spectrometer Richard W. Schmude, Jr., and Karl A. Gingerich pp 2610–2613 DOI: 10.1021/jp964093b

Absolute Binding Energies of Lithium Ions to Short Chain Alcohols, CnH2n+2O, n = 1−4, Determined by Threshold Collision-Induced Dissociation M. T. Rodgers and P. B. Armentrout pp 2614–2625 DOI: 10.1021/jp970154+

CO2 Coordination to Nickel Atoms:  Matrix Isolation and Density Functional Studies F. Galan, M. Fouassier, M. Tranquille, and J. MascettiI. Pápai pp 2626–2633 DOI: 10.1021/jp9701552

Infrared Emission from the CF3 + NO2 Reaction K. W. Oum and G. Hancock pp 2634–2642 DOI: 10.1021/jp962655l

A Mass Spectrometric Study of the NH2 + NO2 Reaction J. Park and M. C. Lin pp 2643–2647 DOI: 10.1021/jp963720u

Kinetic and Mechanistic Studies for Reactions of CF3CH2CHF2 (HFC-245fa) Initiated by H-Atom Abstraction Using Atomic Chlorine Junyi Chen, Valerie Young, and Hiromi NikiHillel Magid pp 2648–2653 DOI: 10.1021/jp963735s

Thermal and Near-Thermal Reactions of Pt+ and Au+ with Small Alkenes William S. Taylor, Allyson S. Campbell, and Daniel F. BarnasLucia M. Babcock and Christopher B. Linder pp 2654–2661 DOI: 10.1021/jp963927n

A New Five-Site Pair Potential for Formic Acid in Liquid Simulations Pál Jedlovszky and László Turi pp 2662–2665 DOI: 10.1021/jp961891t

Electronic Structure and Thermodynamic Properties of ScC2 S. Roszak and K. Balasubramanian pp 2666–2669 DOI: 10.1021/jp9627842

Thermochemistry of Molecules in the B−N−Cl−H System:  Ab Initio Predictions Using the BAC-MP4 Method Mark D. Allendorf and Carl F. Melius pp 2670–2680 DOI: 10.1021/jp962905y Supporting Info

Evaluation of Optical Nonlinearities in Calixarenes John O. Morley and Memdoh Naji pp 2681–2685 DOI: 10.1021/jp963076j

Lowest Triplet State of Indole:  An ab Initio Study David K. Hahn and Patrik R. Callis pp 2686–2691 DOI: 10.1021/jp963146m

Local Density Functional Study of Oxoiron(IV) Porphyrin Complexes and Their One-Electron Oxidized Derivatives. Axial Ligand Effects Jens Antony, Michael Grodzicki, and Alfred X. Trautwein pp 2692–2701 DOI: 10.1021/jp9632955

Theoretical Study of Thermal Decomposition Mechanism of Oxalic Acid James Higgins, Xuefeng Zhou, Ruifeng Liu, and Thomas T.-S. Huang pp 2702–2708 DOI: 10.1021/jp9638191

Theoretical ab Initio Study of CN2O3 Structures:  Prediction of New High-Energy Molecules Anatoli A. Korkin, Alfred Lowrey, Jerzy Leszczynski, David B. Lempert, and Rodney J. Bartlett pp 2709–2714 DOI: 10.1021/jp963836q

Molecular Orbital Calculation of 27Al and 29Si NMR Parameters in Q3 and Q4 Aluminosilicate Molecules and Implications for the Interpretation of Hydrous Aluminosilicate Glass NMR Spectra Dan Sykes, J. D. Kubicki, and Thomas C. Farrar pp 2715–2722 DOI: 10.1021/jp963891z

Ab Initio Study of M+:18-Crown-6 Microsolvation David Feller pp 2723–2731 DOI: 10.1021/jp9700185

Generation of Tris(dialkylamino)cyclopropenyl Radical Dications by Pulse Radiolysis and Redox Potential Determination for the C3(NEt2)3•2+/C3(NEt2)3+ and C3(NC5H10)3•2+/C3(NC5H10)3+ Couples Peter W. J. Surman, Robert F. Anderson, John E. Packer, and Michael J. Taylor pp 2732–2734 DOI: 10.1021/jp9638144

Issue 15

Femtosecond Infrared and Visible Spectroscopy of Photoinduced Intermolecular Electron Transfer Dynamics and Solvent−Solute Reaction Geometries:  Coumarin 337 in Dimethylaniline Chengfei Wang, Boris Akhremitchev, and Gilbert C. Walker pp 2735–2738 DOI: 10.1021/jp962793a

Flower Patterns in a Growing Active Chemical Medium K. Agladze and V. Krinsky pp 2739–2742 DOI: 10.1021/jp963933j

Stoichiometric Fingerprinting as an Aid in Understanding Complex Reactions:  The Oxidation of Malonic Acid by Cerium(IV) Bettina Neumann, Oliver Steinbock, Stefan C. Müller, and Nar S. Dalal pp 2743–2745 DOI: 10.1021/jp964009s

Development of Accurate Quantum Dynamical Methods for Tetraatomic Reactions John Z. H. Zhang, Jiqiong Dai, and Wei Zhu pp 2746–2754 DOI: 10.1021/jp9620734

Molecular Dynamics and FEP Monte Carlo Studies of Calix[4]arene-Derived Complexes of Eu3+:  The Role of the Counterions Investigated Frank C. J. M. van Veggel pp 2755–2765 DOI: 10.1021/jp962160w Supporting Info

Competition between Protonation and Deprotonation in the First Excited Singlet State of 2-(3‘-Hydroxy-2‘-pyridyl)benzimidazole in Acidic Solutions Manuel Mosquera, M. Carmen Ríos Rodríguez, and Flor Rodríguez-Prieto pp 2766–2772 DOI: 10.1021/jp9626834

Excited State Relaxation in Cyanine Dyes:  A Remarkably Efficient Reverse Intersystem Crossing from Upper Triplet Levels Robert W. Redmond, Irene E. Kochevar, Marianne Krieg, Glenn Smith, and W. Grant McGimpsey pp 2773–2777 DOI: 10.1021/jp963001f

2D NMR Investigations of the Rotation of Axial Ligands in Six-Coordinate Low-Spin Iron(III) and Cobalt(III) Tetraphenylporphyrinates Having 2,6-Disubstituted Phenyl Rings:  Quantitation of Rate Constants from 1H EXSY Cross-Peak Intensities Nikolai V. Shokhirev, Tatjana Kh. Shokhireva, Jayapal Reddy Polam, C. Todd Watson, Kamran Raffii, Ursula Simonis, and F. Ann Walker pp 2778–2786 DOI: 10.1021/jp9632347

Investigations of Rotation of Axial Ligands in Six-Coordinate Low-Spin Iron(III) Tetraphenylporphyrinates:  Measurement of Rate Constants from Saturation Transfer Experiments and Comparison to Molecular Mechanics Calculations Konstantin I. Momot and F. Ann Walker pp 2787–2795 DOI: 10.1021/jp963235z

Excitonic and Charge Transfer States in Oligomeric 9,10-Anthrylene Chains Ralf Fritz and Wolfgang RettigKatsura Nishiyama and Tadashi OkadaUwe Müller and Klaus Müllen pp 2796–2802 DOI: 10.1021/jp9639814

Ionization Reaction in Iodine/Pyridine Solutions:  What Can We Learn from Conductivity Measurements, Far-Infrared Spectroscopy, and Raman Scattering? T. Tassaing and M. Besnard pp 2803–2808 DOI: 10.1021/jp963767f

Mn+(H2)n and Zn+(H2)n Clusters:  Influence of 3d and 4s Orbitals on Metal−Ligand Bonding Patrick Weis, Paul R. Kemper, and Michael T. Bowers pp 2809–2816 DOI: 10.1021/jp963963m

EPR Spectrum of NaCO H. A. Joly and J. A. Howard pp 2817–2818 DOI: 10.1021/jp9640336

Spatiotemporal Patterns and Nonclassical Kinetics of Competing Elementary Reactions:  Chromium Complex Formation with Xylenol Orange in a Capillary Andrew Yen, Anna L. Lin, Yong-Eun Lee Koo, Baruch Vilensky, Haim Taitelbaum, and Raoul Kopelman pp 2819–2827 DOI: 10.1021/jp962994e

Atmospheric Chemistry of HFC-236cb:  Fate of the Alkoxy Radical CF3CF2CFHO Trine E. Møgelberg and Jens SehestedGeoffrey S. Tyndall, John J. Orlando, and Jean-Marc FracheboudTimothy J. Wallington pp 2828–2832 DOI: 10.1021/jp963021h

Spectroscopy and Kinetics of Singlet Perfluoro-4-biphenylnitrene and Singlet Perfluorophenylnitrene Nina P. Gritsan, Hong Bin Zhai, Tetsuro Yuzawa, Dale Karweik, Jim Brooke, and Matthew S. Platz pp 2833–2840 DOI: 10.1021/jp963139y

Isomeric Forms of the Products of the Collisional Associations of CH3+ with CH3OH and H3O+ with C2H4 Kelly K. Matthews, Nigel G. Adams, and Neyoka D. Fisher pp 2841–2847 DOI: 10.1021/jp963293k

C2H7O+ Potential Surface and Ion−Molecule Association between H3O+ and C2H4 David A. Fairley, Graham B. I. Scott, Colin G. Freeman, Robert G. A. R. Maclagan, and Murray J. McEwan pp 2848–2851 DOI: 10.1021/jp963294c

Electron Transfer Reactions in the Excited Singlet States of Dimethyl Substituted Phenol−2-Nitrofluorene Systems:  Evidence for the Marcus Inverted Region and Concurrent Occurrence of Energy Transfer Processes S. Sinha, R. De, and T. Ganguly pp 2852–2858 DOI: 10.1021/jp9633916

Effect of Ion Hydration in the Gas-Phase Proton-Transfer Reaction of OH- with HBr Susan T. Arnold and A. A. Viggiano pp 2859–2861 DOI: 10.1021/jp964066l

Dynamics of Na+−Cl-, Na+−Na+, and Cl-−Cl- Ion Pairs in Dimethyl Sulfoxide:  Friction Kernels and Transmission Coefficients Ashok K. Das, M. Madhusoodanan, and B. L. Tembe pp 2862–2872 DOI: 10.1021/jp9614557

Molecular Structures and Rotational Potential Energy Surfaces of E and Z Geometrical Isomers of Propionaldehyde Oxime:  ab Initio and DFT Studies Ponmalai G. Kolandaivel, Nobuhiko Kuze, Takeshi Sakaizumi, Osamu Ohashi, and Kinya Iijima pp 2873–2878 DOI: 10.1021/jp962386z Supporting Info

Systematic Theoretical Study of Structures and Bondings of the Charge-Transfer Complexes of Ammonia with HX, XY, and X2 (X and Y are Halogens) Yong Zhang, Cun-Yuan Zhao, and Xiao-Zeng You pp 2879–2885 DOI: 10.1021/jp962938d

Spin-Coupled Valence Bond Study of the Reaction between Benzene and a Methyl Cation Guido RaosLuca Astorri and Mario RaimondiDavid L. CooperJoseph GerrattPeter B. Karadakov pp 2886–2892 DOI: 10.1021/jp9629506

Theoretical Studies on the Gas-Phase Nucleophilic Ring Opening of 3,4-Epimino-, 3,4-Epoxy-, and 3,4-Epithio-1-butene Jin Kak Lee, Chang Kon Kim, Bon-Su Lee, and Ikchoon Lee pp 2893–2899 DOI: 10.1021/jp9632697

EXAFS and ab Initio Molecular Orbital Studies on the Structure of Solvated Silver(I) Ions Yuko Tsutsui, Ken-ichi Sugimoto, Hiroaki Wasada, Yasuhiro Inada, and Shigenobu Funahashi pp 2900–2905 DOI: 10.1021/jp963792l

Computational Study of C−H Bond Strengths in Polyfluoroalkanes Paul Marshall and Martin Schwartz pp 2906–2909 DOI: 10.1021/jp963992x

Interaction of the Chlorine Atom with Water:  ESR and ab Initio MO Evidence for Three-Electron (σ2σ*1) Bonding Michael D. Sevilla, Steven Summerfield, Isaac Eliezer, Janusz Rak, and M. C. R. Symons pp 2910–2915 DOI: 10.1021/jp964097g Supporting Info

Monte Carlo vs Molecular Dynamics for Conformational Sampling William L. Jorgensen and Julian Tirado-Rives p 2916 DOI: 10.1021/jp9702917

Issue 16

Electron Spin Resonance of the H···NH2 Radical Pair R. J. Van Zee, A. P. Williams, and W. Weltner, Jr. pp 2917–2920 DOI: 10.1021/jp970066p

Instantaneous Normal Mode Approach to Liquid State Dynamics T. Keyes pp 2921–2930 DOI: 10.1021/jp963706h

One-Electron Reduction of Acridine-1,8-dione in Aqueous Solution:  A Pulse Radiolysis Study H. Mohan, N. Srividya, P. Ramamurthy, and J. P. Mittal pp 2931–2935 DOI: 10.1021/jp9628141

Structure and Intermolecular Dynamics of Liquids:  Femtosecond Optical Kerr Effect Measurements in Nonpolar Fluorinated Benzenes Manickam Neelakandan, Debi Pant, and Edward L. Quitevis pp 2936–2945 DOI: 10.1021/jp964047b

Synthesis, Crystal Structure, High-Resolution Optical Spectroscopy, and Extended Hückel Calculations on Cyclometalated [Re(CO)4(ppy)] (ppy = 2-Phenylpyridine) Frederik W. M. Vanhelmont, Geoffrey F. Strouse, and Hans U. GüdelA. Claudia StücklHelmut W. Schmalle pp 2946–2952 DOI: 10.1021/jp962816l Supporting Info

Absorption Spectra of Isomeric OH Adducts of 1,3,7-Trimethylxanthine1 M. S. Vinchurkar and B. S. M. RaoH. Mohan and J. P. MittalK. H. Schmidt and C. D. Jonah pp 2953–2959 DOI: 10.1021/jp963272q

Resonance Raman Scattering from Solutions of C60 Sean H. Gallagher, Robert S. Armstrong, Wendy A. Clucas, Peter A. Lay, and Christopher A. Reed pp 2960–2968 DOI: 10.1021/jp970232t

EPR of Transient Free Radicals during Photochemical Reactions in High Temperature and Pressure Gases S. N. Batchelor, B. Henningsen, and H. Fischer pp 2969–2972 DOI: 10.1021/jp963202j

Spin Coupling in Nonconjugated Organic Radicals B. L. V. Prasad and T. P. Radhakrishnan pp 2973–2978 DOI: 10.1021/jp9632908 Supporting Info

Generation and Reactivity of Aromatic Thioether Radical Cations in Aqueous Solution As Studied by Pulse Radiolysis Marcella Ioele and Steen SteenkenEnrico Baciocchi pp 2979–2987 DOI: 10.1021/jp970035u

Gas Phase Study of the Kinetics of Formation and Dissociation of Fe(CO)4L and Fe(CO)3L2 (L = C2H4 and C2F4) Paul G. House and Eric Weitz pp 2988–2995 DOI: 10.1021/jp970275+

Effect of a Polar Environment on the Conformation of Phospholipid Head Groups Analyzed with the Onsager Continuum Solvation Model Johan Landin and Irmin PascherDieter Cremer pp 2996–3004 DOI: 10.1021/jp961640k Supporting Info

The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii Di Qiu, Peter S. Shenkin, Frank P. Hollinger, and W. Clark Still pp 3005–3014 DOI: 10.1021/jp961992r Supporting Info

Polarization Effects in Push−Pull Buckminsterfullerenes:  A Semiempirical Study Marianna Fanti, Giorgio Orlandi, and Francesco Zerbetto pp 3015–3020 DOI: 10.1021/jp9620983 Supporting Info

Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride América García, Elso M. Cruz, Cecilia Sarasola, and Jesus M. Ugalde pp 3021–3024 DOI: 10.1021/jp9628646 Supporting Info

An ab Initio and Semiempirical Study of the First- and Third-Order Polarizabilities in Benzene and Thiophene Derivatives:  Electron Correlation Effects C. Adant, J. L. Brédas, and M. Dupuis pp 3025–3031 DOI: 10.1021/jp9630129

Full ab Initio Conformational Spectrum of α,α‘-Diaminoacetone László von Szentpály, Igor L. Shamovsky, Ratna Ghosh, and Marwan Dakkouri pp 3032–3037 DOI: 10.1021/jp963079w Supporting Info

Energetic Analysis of Pentagon Road Intermediates of C60-Buckminsterfullerene Formation Kevin R. Bates and Gustavo E. Scuseria pp 3038–3041 DOI: 10.1021/jp964021k

Heats of Formation of Alkyl Fluorides Yu-Ran Luo and Sidney W. Benson pp 3042–3044 DOI: 10.1021/jp962641f

Issue 17

Tunneling Splittings in Predissociated HF Dimer Yuri VolobuevWilliam C. Necoechea and Donald G. Truhlar pp 3045–3048 DOI: 10.1021/jp963328g Supporting Info

Submillimeter Spectrum and Structure of Chloryl Chloride, ClClO2 Holger S. P. Müller and Edward A. Cohen pp 3049–3051 DOI: 10.1021/jp970440l

Ultrafast Fluorescence Study on the Excited Singlet-State Dynamics of all-trans-Retinal Satoshi Takeuchi and Tahei Tahara pp 3052–3060 DOI: 10.1021/jp962765s

Electronic-State Dependence of Intramolecular Proton Transfer of o-Hydroxybenzaldehyde. 2. Substituent Effect Shin-ichi Nagaoka, Yoshikazu Shinde, and Kazuo MukaiUmpei Nagashima pp 3061–3065 DOI: 10.1021/jp962948e Supporting Info

Fluorescence and Photodimerization Studies of Cyano-Substituted Diphenylbutadienes A. K. Singh and T. S. R. Krishna pp 3066–3069 DOI: 10.1021/jp962952q Supporting Info

Hydrogen Bonding in CHCl3/DMSO-d6 and CDCl3/DMSO-h6 Mixtures Douglas C. Daniel and Jeanne L. McHale pp 3070–3077 DOI: 10.1021/jp9623507

Microscopic Solvation Process of Alkali Atoms in Finite Clusters:  Photoelectron and Photoionization Studies of M(NH3)n and M(H2O)n (M = Li, Li-, Na-) Ryozo Takasu, Fuminori Misaizu, Kenro Hashimoto, and Kiyokazu Fuke pp 3078–3087 DOI: 10.1021/jp9629654

Characterization of Homonuclear Diatomic Ions by Semiempirical Morse Potential Energy Curves. 2. The Rare Gas Positive Ions E. C. M. Chen and J. G. DojahnW. E. Wentworth pp 3088–3101 DOI: 10.1021/jp9638954

Formation and Photodissociation of a Jet-Cooled Intramolecular Exciplex in the Bichromophoric EDA System:  Multiconformations and Deuteration Effect Makoto Kurono, Chiaki Mitsuhashi, Shigeru Kohtani, and Michiya Itoh pp 3102–3108 DOI: 10.1021/jp9640639

Reactions of Laser-Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni2O2, and Ni2O3, Superoxide NiOO, Peroxide Ni(O2), and Higher Complexes in Solid Argon Angelo Citra, George V. Chertihin, and Lester AndrewsMatthew Neurock pp 3109–3118 DOI: 10.1021/jp970019x

Magnetic Circular Dichroism of the Hydroxyl Radical in an Argon Matrix Vaughan S. Langford and Bryce E. Williamson pp 3119–3124 DOI: 10.1021/jp970076q

Rate Coefficients for the Reactions of Hydroxyl Radicals with Methane and Deuterated Methanes Tomasz Gierczak, Ranajit K. Talukdar, Scott C. Herndon, Ghanshyam L. Vaghjiani, and A. R. Ravishankara pp 3125–3134 DOI: 10.1021/jp963892r

Aluminum−Phosphorus Compounds with Low Coordination Numbers:  Structures, Energies, and Vibrational Frequencies of the AlPH2, AlPH3, and AlPH4 Isomers and the H3Al−PH3 Adduct Randall D. DavyHenry F. Schaefer III pp 3135–3142 DOI: 10.1021/jp962387r

Ab Initio CBS-QCI Calculations of the Inversion Mode of Ammonia Daniel J. Rush and Kenneth B. Wiberg pp 3143–3151 DOI: 10.1021/jp9624358 Supporting Info

Quantum Chemistry Study of Li+−1,2-Dimethoxypropane Complexes Grant D. Smith and Kerri CrainRichard L. Jaffe pp 3152–3157 DOI: 10.1021/jp962670q

Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size Benoît Champagne, Denis Jacquemin, and Jean-Marie AndréBernard Kirtman pp 3158–3165 DOI: 10.1021/jp962751m

New and Unusual Bonding in Open Shell van der Waals Molecules Revealed by the Heavy Atom Effect:  The Case of BAr Karl Sohlberg and David R. Yarkony pp 3166–3173 DOI: 10.1021/jp963845z

Efficient Calculation of Isotropic Hyperfine Constants of Phosphorus Radicals Using Density Functional Theory Minh Tho Nguyen, Steven Creve, and Luc G. Vanquickenborne pp 3174–3181 DOI: 10.1021/jp963936w Supporting Info

Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution Jiali Gao and Marek Freindorf pp 3182–3188 DOI: 10.1021/jp970041q

Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C6H5 + H2 and C6H6 + H Reactions A. M. Mebel, M. C. Lin, T. Yu, and K. Morokuma pp 3189–3196 DOI: 10.1021/jp9702356

Issue 18

Photodetached Spin-Polarized Quasi-Free Electrons in Rubidium−Tetrahydrofuran. Dependence of Electron Spin Relaxation upon Wavelength of Excitation Vladimir Rozenshtein, Yehuda Heimlich, and Haim Levanon pp 3197–3200 DOI: 10.1021/jp962610k

Transient Hole Burning in the Infrared in an Ethanol Solution R. Laenen, C. Rauscher, and A. Laubereau pp 3201–3206 DOI: 10.1021/jp961718x

Ultrafast Studies of Excited-State Dynamics of Phthalocyanine and Zinc Phthalocyanine Tetrasulfonate in Solution L. Howe and J. Z. Zhang pp 3207–3213 DOI: 10.1021/jp9622445

Spectroscopic and Computational Studies of Ground State Thermodynamic Equilibrium of s-Trans and s-Cis Conformers in trans,trans-1,4-Diphenyl-1,3-butadiene Christopher E. Bunker, Cory A. Lytle, Harry W. Rollins, and Ya-Ping Sun pp 3214–3221 DOI: 10.1021/jp962271v

Effects of Two-Photon Fluorescence and Polymerization on the First Hyperpolarizability of an Azobenzene Dye O. K. Song, J. N. Woodford, and C. H. Wang pp 3222–3226 DOI: 10.1021/jp962735p

Two Methods of Two-Step Excitation Thermal Grating Technique for Detection of Transient Absorption and Stimulated Emission Masahide Terazima pp 3227–3234 DOI: 10.1021/jp962943h

Hypericin, Hypocrellin, and Model Compounds:  Primary Photoprocesses of Light-Induced Antiviral Agents D. S. English, K. Das, J. M. Zenner, W. Zhang, G. A. Kraus, R. C. Larock, and J. W. Petrich pp 3235–3240 DOI: 10.1021/jp963046g

Deuterium Isotope Effect on the Excited-State Photophysics of Hypocrellin:  Evidence for Proton or Hydrogen Atom Transfer K. Das, D. S. English, and J. W. Petrich pp 3241–3245 DOI: 10.1021/jp9630479

Direct Determination of NMR Correlation Times from Spin−Lattice and Spin−Spin Relaxation Times W. Robert Carper and Charles E. Keller pp 3246–3250 DOI: 10.1021/jp963338h

Aggregation-Enhanced Raman Scattering of a Cyanine Dye in Homogeneous Solution Daniel L. Akins, Serdar Özçelik, Han-Ru Zhu, and Chu Guo pp 3251–3259 DOI: 10.1021/jp963122f

Spectroscopy of Amplified Spontaneous Emission Laser Spikes in Phenyloxazoles. Prototype Classes Juan Carlos del Valle and Michael KashaJavier Catalán pp 3260–3272 DOI: 10.1021/jp9633299

van der Waals Complexes between Chiral Molecules in a Supersonic Jet:  A New Spectroscopic Method for Enantiomeric Discrimination A. Al Rabaa, K. Le Barbu, F. Lahmani, and A. Zehnacker-Rentien pp 3273–3278 DOI: 10.1021/jp963394i

Circular Dichroism Spectroscopy by Four-Wave Mixing Using Polarization Grating-Induced Thermal Gratings Jon A. Nunes and William G. TongDavid W. Chandler and Larry A. Rahn pp 3279–3283 DOI: 10.1021/jp963813b

Penning Ionization of CH3SCH3, CH3SSCH3, and CH3CH2SH by Collision with He*(23S) Metastable Atoms Naoki Kishimoto, Ryoji Yokoi, Hideo Yamakado, and Koichi Ohno pp 3284–3292 DOI: 10.1021/jp970156u

Role of Renner Teller and Spin−Orbit Interaction in the Dynamics of the O(3P) + C3H5I Reaction J. J. Wang, D. J. Smith, and R. Grice pp 3293–3298 DOI: 10.1021/jp9622039

Deuterium Isotope Effect on 4-Aminophthalimide in Neat Water and Reverse Micelles Swati Das, Anindya Datta, and Kankan Bhattacharyya pp 3299–3304 DOI: 10.1021/jp963054x

Pyrolysis and Oxidation of Anisole near 1000 K M. Pecullan, K. Brezinsky, and I. Glassman pp 3305–3316 DOI: 10.1021/jp963203b

Femtosecond Photolysis of ClO2 in Aqueous Solution J. Thøgersen, P. U. Jepsen, C. L. Thomsen, J. Aa. Poulsen, J. R. Byberg, and S. R. Keiding pp 3317–3323 DOI: 10.1021/jp9632302

Heterogeneous Chemistry of HO2NO2 in Liquid Sulfuric Acid Renyi Zhang, Ming-Taun Leu, and Leon F. Keyser pp 3324–3330 DOI: 10.1021/jp963321z

Computer Modeling of the Active-Site Configurations within the NO Decomposition Catalyst Cu-ZSM-5 Dean C. Sayle, C. Richard A. Catlow, Julian D. Gale, Marc A. Perrin, and Patrice Nortier pp 3331–3337 DOI: 10.1021/jp963459h

Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics Yen-Peng Ho, Yu-Chuan Yang, Stephen J. Klippenstein, and Robert C. Dunbar pp 3338–3347 DOI: 10.1021/jp9637284 Supporting Info

Depletion Kinetics of Niobium Atoms in the Gas Phase Roy E. McClean, Mark L. Campbell, and Erica J. Kölsch pp 3348–3355 DOI: 10.1021/jp963731n

Low-Temperature Kinetic Behavior of the Bimolecular Reaction OH + HBr (76−242 K) Dean B. Atkinson, Veronica I. Jaramillo, and Mark A. Smith pp 3356–3359 DOI: 10.1021/jp963770z

Rate Coefficients for the Reactions of Some C3 to C5 Hydrocarbon Peroxy Radicals with NO Jürg Eberhard and Carleton J. Howard pp 3360–3366 DOI: 10.1021/jp9640282

Dimer and Trimer Formation in Dense Gaseous Argon:  A MD Study Shmuel Weiss pp 3367–3370 DOI: 10.1021/jp970057g

Examination of the Valence Tautomers Benzene Oxide and Oxepin and Two Derivative Systems by ab Initio Methods Cory C. Pye, James D. Xidos, Raymond A. Poirier, and D. Jean Burnell pp 3371–3376 DOI: 10.1021/jp9623498 Supporting Info

Full-Optimized Reaction Space MCSCF+MP2 Study on Reactions of Diradical Systems:  o-C6H4(CH)2, o-C6H4CHN, and o-C6H4N2 Shiro KosekiHideo Tomioka and Katsuhisa YamazakiAzumao Toyota pp 3377–3381 DOI: 10.1021/jp9628489 Supporting Info

Ab Initio Conformational Analysis of 1,4-Dioxane Darren M. Chapman and Ronald E. Hester pp 3382–3387 DOI: 10.1021/jp962932o

Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory Georg Schreckenbach and Tom Ziegler pp 3388–3399 DOI: 10.1021/jp963060t Supporting Info

Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions Sharmila V. Pai, Cary F. Chabalowski, and Betsy M. Rice pp 3400–3407 DOI: 10.1021/jp970009w

Modified Interaction Properties Function for the Analysis and Prediction of Lewis Basicities Tore Brinck pp 3408–3415 DOI: 10.1021/jp970222s

Issue 19

Covariance Mapping of Ammonia Clusters:  Evidence of the Connectiveness of Clusters with Coulombic Explosion D. A. Card, D. E. Folmer, S. Sato, S. A. Buzza, and A. W. Castleman, Jr. pp 3417–3423 DOI: 10.1021/jp970414n

Nontraditional Pathways of Extraterrestrial Formation of Prebiotic Matter Vitalii I. Goldanskii pp 3424–3432 DOI: 10.1021/jp970042i

Stokes Shift as a Tool for Probing the Solvent Reorganization Energy Edward L. Mertz, Vyacheslav A. Tikhomirov, and Lev I. Krishtalik pp 3433–3442 DOI: 10.1021/jp963042b

Nonradiative Relaxation Processes and Electronically Excited States of Nitrobenzene Studied by Picosecond Time-Resolved Transient Grating Method M. Takezaki, N. Hirota, and M. Terazima pp 3443–3448 DOI: 10.1021/jp963095t

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane:  The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity Maija Lahtela and Tapani A. PakkanenRichard L. Rowley pp 3449–3453 DOI: 10.1021/jp9639197

Wave Packet Dynamics in the Presence of a Conical Intersection Paola Cattaneo and Maurizio Persico pp 3454–3460 DOI: 10.1021/jp963979c

Enhanced Nonradiative Decay in Aqueous Solutions of Aminonaphthalimide Derivatives via Water-Cluster Formation Dongwu Yuan and Robert G. Brown pp 3461–3466 DOI: 10.1021/jp964061o

Reactions of Triplet Decafluorobenzophenone with Alkenes. A Laser Flash Photolysis Study Lian C. T. ShouteRobert E. Huie pp 3467–3471 DOI: 10.1021/jp970061s

Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Hydrocarbon Cations. 4. The Tetracyclic PAH Isomers Chrysene and 1,2-Benzanthracene Douglas M. HudginsL. J. Allamandola pp 3472–3477 DOI: 10.1021/jp9609794

Theoretical Study of the Electronic Spectrum of trans-Stilbene Vicent Molina, Manuela Merchán and Björn O. Roos pp 3478–3487 DOI: 10.1021/jp9624109

Analysis of Anti-Stokes Resonance Raman Excitation Profiles as a Method for Studying Vibrationally Excited Molecules Hiromi Okamoto, Takakazu Nakabayashi, and Mitsuo Tasumi pp 3488–3493 DOI: 10.1021/jp963302p

Probe-Wavelength Dependence of Picosecond Time-Resolved Anti-Stokes Raman Spectrum of Canthaxanthin:  Determination of Energy States of Vibrationally Excited Molecules Generated via Internal Conversion from the Lowest Excited Singlet State Takakazu Nakabayashi, Hiromi Okamoto, and Mitsuo Tasumi pp 3494–3500 DOI: 10.1021/jp963303h

Photoelectron Spectroscopy Study of Orbital Interactions. Ethynylfurans Igor Novak, Siu Choon Ng, Shengxi Jin, Hsing Hua Huang, and Wei Huang pp 3501–3504 DOI: 10.1021/jp963901w

Ionization Surfaces for Small Molecules Claire Vallance, Robert G. A. R. Maclagan, and Peter W. Harland pp 3505–3508 DOI: 10.1021/jp963954d

Spectroscopic Study of B−Kr Nonbonding Interactions Xin Yang and Paul J. Dagdigian pp 3509–3513 DOI: 10.1021/jp970349h

Atmospheric Chemistry of Dimethyl Carbonate:  Reaction with OH Radicals, UV Spectra of CH3OC(O)OCH2 and CH3OC(O)OCH2O2 Radicals, Reactions of CH3OC(O)OCH2O2 with NO and NO2, and Fate of CH3OC(O)OCH2O Radicals M. Bilde, T. E. Møgelberg, J. Sehested, and O. J. NielsenT. J. Wallington, M. D. Hurley, S. M. Japar, and M. DillV. L. Orkin, T. J. Buckley, R. E. Huie, and M. J. Kurylo pp 3514–3525 DOI: 10.1021/jp961664r

Theoretical Studies of the Effects of Metal Ions on the Hydrogen Bonding of Potassium Hydrogen Diacetate Jiang Bian and Zhida Chen pp 3526–3530 DOI: 10.1021/jp963458p

NTO Decomposition Products Tracked with 15N Labels Jimmie C. Oxley, James L. Smith, Evan Rogers, and Xiaoxia X. Dong pp 3531–3536 DOI: 10.1021/jp9640078

Intrinsic Acceptor Site Selectivity in the Proton Transfer from Alkane Radical Cations to Alkane Molecules. Evidence in γ-Irradiated CCl3F/Undecane Adelheid Demeyer and Jan Ceulemans pp 3537–3541 DOI: 10.1021/jp964062g

Kinetic Studies of the Reactions of Atomic Hydrogen with Iodoalkanes Jessie Yuan, Leah Wells, and Paul Marshall pp 3542–3546 DOI: 10.1021/jp964096o

On the Role of Superoxide in the Radical-Induced Degradation of Halogenated Organic Compounds. Evidence for Cross-Termination between O2•- and Halogenated Peroxyl Radicals Roman Fliount, Oksana Makogon, and Klaus-Dieter Asmus pp 3547–3553 DOI: 10.1021/jp9705434

Quantum Chemical Reaction Path and Transition State for a Model Cope (and Reverse Cope) Elimination Istvan Komaromi and Jean M. J. Tronchet pp 3554–3560 DOI: 10.1021/jp970617b

Ab Initio Study of the SN2 Reaction CH3Cl + Cl- → Cl- + CH3Cl in Supercritical Water with the Polarizable Continuum Model Christian Silvio PomelliJacopo Tomasi pp 3561–3568 DOI: 10.1021/jp962358g

Ab Initio and Density Functional Studies of HOBr−H2O and BrONO2−H2O Complexes Liming Ying and Xinsheng Zhao pp 3569–3573 DOI: 10.1021/jp962915z

A High-Level Computational Study on the Thermochemistry of Vinyl and Formyl Halides:  Heats of Formation, Dissociation Energies, and Stabilization Energies Mikhail N. Glukhovtsev and Robert D. Bach pp 3574–3579 DOI: 10.1021/jp9633613

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H2C=CHSiX2CH3, X = F, Cl):  Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations Tore H. Johansen, Kolbjørn Hagen, Reidar Stølevik, and Karl Hassler pp 3580–3588 DOI: 10.1021/jp9633862

Calculations and Characterization of the Electronic Spectra of DNA Bases Based on ab Initio MP2 Geometries of Different Tautomeric Forms Anders Broo and Anders Holmén pp 3589–3600 DOI: 10.1021/jp963928f

Theoretical Study of Photochemical Mechanisms of C3O Formation Scott Ekern and Martin Vala pp 3601–3606 DOI: 10.1021/jp963960+

Ab Initio Calculations on the Structures and Energetics of Li4OH, Li3NaOH, and Li2Na2OH Isomers Chou-Lin Lee, Ming-Jyh Sheu, Yi-Shiau Shie, Deng-Hwa Wu, and Jia-Jen Ho pp 3607–3612 DOI: 10.1021/jp963978k Supporting Info

Ab Initio Study of Photochemical Reactions of Ammonia Dimer Systems Jong Keun ParkSuehiro Iwata pp 3613–3618 DOI: 10.1021/jp964000q

Interactions of Hydroxyurea with a Water Molecule. Ab Initio Molecular Orbital Study A. Jabalameli, N. U. Zhanpeisov, A. Nowek, R. H. Sullivan, and J. Leszczynski pp 3619–3625 DOI: 10.1021/jp9700903

Ab Initio Study of the Structures and Vibrational Spectra of Some Diamine Radical Cations A. M. Brouwer pp 3626–3633 DOI: 10.1021/jp970142o

Empirical Relations for the Energy Dependence of Fractional Abundance for Nuclear Substitution Reactions Tapon Roy pp 3634–3636 DOI: 10.1021/jp963795y

Issue 20

Density Functional Study of 59Co Chemical Shielding Tensors Using Gauge-Including Atomic Orbitals Jerry C. C. Chan and Steve C. F. Au-Yeung pp 3637–3640 DOI: 10.1021/jp962200w

Ultrafast Optical Kerr Effect and Solvation Dynamics of Liquid Aniline Neil A. Smith, Shujie Lin, and Stephen R. MeechKeitaro Yoshihara pp 3641–3645 DOI: 10.1021/jp964035q

Terahertz Studies of Collision-Broadened Rotational Lines H. HardeR. A. Cheville and D. Grischkowsky pp 3646–3660 DOI: 10.1021/jp962974c

Ultrafast Vibrational Relaxation and Ligand Photodissociation/Photoassociation Processes of Nickel(II) Porphyrins in the Condensed Phase Hyo Soon Eom, Sae Chae Jeoung, and Dongho KimJeong-Hyon Ha and Yong-Rok Kim pp 3661–3669 DOI: 10.1021/jp962374d

Prompt and Delayed Electron Ejection from Photoexcited Aqueous Bromo- and Chlorocuprate(I) Complexes Kenneth L. Stevenson and Ravi S. DhawaleAttila Horváth and Ottó Horváth pp 3670–3676 DOI: 10.1021/jp963349a

Hydrogen Bonding of Water to Phosphatidylcholine in the Membrane As Studied by a Molecular Dynamics Simulation:  Location, Geometry, and Lipid−Lipid Bridging via Hydrogen-Bonded Water Marta Pasenkiewicz-Gierula, Yuji Takaoka, Hiroo Miyagawa, Kunihiro Kitamura, and Akihiro Kusumi pp 3677–3691 DOI: 10.1021/jp962099v

Role of Zero-Field Splitting Interactions in the NMR Paramagnetic Relaxation Enhancements Produced by Ni(II)(acac)2(H2O)2 Shawn M. Abernathy and Robert R. Sharp pp 3692–3698 DOI: 10.1021/jp970254f

Laser Multiphoton Dissociation Ionization of Acrolein Clusters Hiroshi Morita, John E. Freitas, and Mostafa A. El-Sayed pp 3699–3701 DOI: 10.1021/jp9605010

Molecular Clusters and Correlations in Liquid Ammonia S. Sarkar, A. K. Karmakar, and R. N. Joarder pp 3702–3706 DOI: 10.1021/jp963823c

Least-Squares Method for Quantitative Determination of Chemical Exchange and Cross-Relaxation Rate Constants from a Series of Two-Dimensional Exchange NMR Spectra Zsolt Zolnai, Nenad Juranić, and Slobodan Macura pp 3707–3710 DOI: 10.1021/jp963956y

Formation of HHgC2H5 in the Hg-Sensitized Photolysis of H2/C2H4 Mixtures C. Kerst, I. Lein, P. Potzinger, and H. G. Wagner pp 3711–3719 DOI: 10.1021/jp962644s

Perturbation Study on the Reaction of C2 with N2 in High-Temperature C60/Ar + N2 Mixtures T. Sommer, T. Kruse, and P. RothH. Hippler pp 3720–3725 DOI: 10.1021/jp962779y

Kinetics of the Electroreduction and Electrooxidation of Tetrakis(dimethylamino)-p- benzoquinone in Polar Aprotic Solvents Manjali Hoon and W. Ronald Fawcett pp 3726–3730 DOI: 10.1021/jp963704x

Rate-Based Construction of Kinetic Models for Complex Systems Roberta G. Susnow, Anthony M. Dean, William H. Green, and P. PeczakLinda J. Broadbelt pp 3731–3740 DOI: 10.1021/jp9637690

Branching Fraction of the NH2 + NO Reaction between 1210 and 1370 K Peter Glarborg, Per G. Kristensen, and Kim Dam-JohansenJames A. Miller pp 3741–3745 DOI: 10.1021/jp970264g

Kinetic Study of Free-Radical-Scavenging Action of Flavonoids in Homogeneous and Aqueous Triton X-100 Micellar Solutions Kazuo Mukai, Wataru Oka, Keiko Watanabe, Yoshifumi Egawa, and Shin-ichi NagaokaJunji Terao pp 3746–3753 DOI: 10.1021/jp9706745

Cubic-Grid Gaussian Basis Sets for Electron-Scattering Calculations. 6. Applications to H2, H2O, and CH4 Petr Čársky and Vojtěch HroudaMartin PolášekDonald E. David, Dean Antic, and Josef Michl pp 3754–3761 DOI: 10.1021/jp9619346

Theoretical Study of Hyperpolarizabilities in Crystalline m-Nitroaniline Hideharu Nobutoki and Hiroshi Koezuka pp 3762–3768 DOI: 10.1021/jp962102a

Density Functional Study of the Radical Reactions of 3-Methyl-1-phenyl-2-pyrazolin-5-one (MCI-186):  Implication for the Biological Function of MCI-186 as a Highly Potent Antioxidative Radical Scavenger Satoshi Ono, Keiji Okazaki, Minoru Sakurai, and Yoshio Inoue pp 3769–3775 DOI: 10.1021/jp963267m

Theoretical Studies of Regioselectivity of myo-Inositol Derivatives:  Importance of Solvent Dielectric Constants Kwang S. Kim, Seung Joo Cho, Kyung Seok Oh, Jong Soo Son, Jongseob Kim, Jin Yong Lee, Sang Joo Lee, Sik Lee, Young-Tae Chang, Sung-Kee Chung, Tae-Kyu Ha, Bon-Su Lee, and I. Lee pp 3776–3783 DOI: 10.1021/jp9633097 Supporting Info

Molecular Structure of the GeH2···OH2 Complex Andrzej Nowek and Jerzy Leszczyński pp 3784–3788 DOI: 10.1021/jp963831t

Metastable States of Dimethylammonium, (CH3)2NH2• Viet Q. Nguyen, Martin Sadilek, Jordan Ferrier, Aaron J. Frank, and František Tureek pp 3789–3799 DOI: 10.1021/jp964077e

Cation−π Interaction in Al(L)+ Complexes (L = C6H6, C5H5N, C5H6, C4H4NH, C4H4O) Detlef Stöckigt pp 3800–3807 DOI: 10.1021/jp9700084 Supporting Info

Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2 Yao-Yuan Chuang and Donald G. Truhlar pp 3808–3814 DOI: 10.1021/jp970052j

Quantum Control of NaI Photodissociation Reaction Product States by Ultrafast Tailored Light Pulses Christopher J. Bardeen, Jianwei Che, Kent R. Wilson, and Vladislav V. YakovlevPeijun CongBern KohlerJeffrey L. KrauseMichael Messina pp 3815–3822 DOI: 10.1021/jp9702199

Conformational Information from Vibrational Spectra of Styrene, trans-Stilbene, and cis-Stilbene Cheol Ho Choi and Miklos Kertesz pp 3823–3831 DOI: 10.1021/jp970620v

Laser Flash Photolysis Study of Phenylcarbene and Pentafluorophenylcarbene Atnaf Admasu, Anna Dóra Gudmundsdóttir, and Matthew S. Platz pp 3832–3840 DOI: 10.1021/jp963332s

Issue 21

Cooperating Rings in cis-Stilbene Lead to an S0/S1 Conical Intersection Michael J. Bearpark, Fernando Bernardi, Simon Clifford, Massimo Olivucci, Michael A. Robb, and Thom Vreven pp 3841–3847 DOI: 10.1021/jp961509c

On the Manifestation of S−T- Transitions in Weak Magnetic Fields. CIDNP for Radical Pairs with Large HFI Constants Gennady S. Ananchenko, Peter A. Purtov, Elena G. Bagryanskaya, and Renad Z. Sagdeev pp 3848–3854 DOI: 10.1021/jp961543r

Study of Benzophenone Photolysis in SDS Micelles in the Presence of 2,4,6-Tri-tert-butylphenol:  Distinctive Features of SNP in Radical Pairs with a Natural Abundance of 13C Nuclei Andrei P. Parnachev, Elena G. Bagryanskaya, and Renad Z. Sagdeev pp 3855–3859 DOI: 10.1021/jp961544j

Recombination Reactions of Atomic Chlorine in Compressed Gases. 3. Molecular Dynamics and Smoluchowski Equation Studies with Argon Pressure up to 6 kbar T.-T. Song, Y.-S. Hwang, and T.-M. Su pp 3860–3870 DOI: 10.1021/jp962305z

Salt and Specific Cation Effects in the Quenching of Triplet State Tetrakis(μ-pyrophosphite-P,P‘)diplatinate(II) by Acidopentacyanocobaltate(III) Anions Le-Zhen Cai, Diane M. Kneeland, and Alexander D. Kirk pp 3871–3879 DOI: 10.1021/jp963383p Supporting Info

On pKa Matching as a Requirement To Form a Low-Barrier Hydrogen Bond. A Theoretical Study in Gas Phase Mireia Garcia-Viloca, Angels González-Lafont, and José M. Lluch pp 3880–3886 DOI: 10.1021/jp964031l

Penning Ionization of Cyclopropanes by Collision with He*(23S) Metastable Atoms Hideo Yamakado, Tetsuji Ogawa, and Koichi Ohno pp 3887–3894 DOI: 10.1021/jp970259c

Capped Fullerenes:  Stabilization of Water-Soluble Fullerene Monomers As Studied by Flash Photolysis and Pulse Radiolysis Dirk M. Guldi pp 3895–3900 DOI: 10.1021/jp9702863

Chemical Kinetic Studies Using Ultraviolet Cavity Ring-Down Spectroscopic Detection:  Self-Reaction of Ethyl and Ethylperoxy Radicals and the Reaction O2 + C2H5 → C2H5O2 Dean B. Atkinson and Jeffrey W. Hudgens pp 3901–3909 DOI: 10.1021/jp970240+

Phase-Transfer Model for the Dynamics of “Micellar Autocatalysis” T. Buhse, R. Nagarajan, D. Lavabre, and J. C. Micheau pp 3910–3917 DOI: 10.1021/jp9705838

The C4H4•+ Potential Energy Surface. 2. The Jahn−Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation,1 Vojtěch Hrouda and Thomas BallyPetr Čársky and Pavel Jungwirth pp 3918–3924 DOI: 10.1021/jp962287l Supporting Info

The C4H4•+ Potential Energy Surface. 3. The Reaction of Acetylene with Its Radical Cation Vojtěch Hrouda, Martina Roeselová, and Thomas Bally pp 3925–3935 DOI: 10.1021/jp964079z Supporting Info

FTIR and ab Initio Studies of Gaseous Nitrosoketene via Pyrolysis of Isonitroso Meldrum's Acid Hiroshi Matsui and Eric J. ZückermanNobuya Katagiri and Chikara KanekoSihyun Ham and David M. Birney pp 3936–3941 DOI: 10.1021/jp962352r

Computational Thermochemistry of Medium-Sized Silicon Hydrides Gernot Katzer, Margot C. Ernst, Alexander F. Sax, and Josef Kalcher pp 3942–3958 DOI: 10.1021/jp9631947

Structure and Relative Spin-State Energetics of [Fe(H2O)6]3+:  A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations Dan Harris and Gilda H. LoewAndrew Komornicki pp 3959–3965 DOI: 10.1021/jp963296x

Theoretical Study of Tungsten Carbonyl Complexes (n = 1−6):  Structures, Binding Energies, and Implications for Gas Phase Reactivities Heinz H. Büker, Philippe Maître, and Gilles Ohanessian pp 3966–3976 DOI: 10.1021/jp9639962

Development of a Potential Surface for Simulation of Proton and Hydride Transfer Reactions in Solution:  Application to NADH Hydride Transfer M. M. Hurley and Sharon Hammes-Schiffer pp 3977–3989 DOI: 10.1021/jp970269d

Comment on “Vibrational Assignments of trans-N-Methylacetamide and Some of Its Deuterated Isotopomers from Band Decomposition of IR, Visible, and Resonance Raman Spectra” Trace Jordan, Yang Wang, and Thomas G. Spiro pp 3990–3991 DOI: 10.1021/jp953722z

Reply to Comment on “Vibrational Assignments of trans-N-Methylacetamide and Some of Its Deuterated Isotopomers from Band Decomposition of IR, Visible, and Resonance Raman Spectra” Sanford A. Asher, P. Li, Zhenhuan Chi, and X. G. ChenReinhard Schweitzer-Stenner, Noemi G. Mirkin, and Samuel Krimm pp 3992–3994 DOI: 10.1021/jp9604711

Issue 22

Theoretical Investigations of the Electronic Structure of HeHO+ and HeHO2+ Jason M. Hughes and Ellak I. von Nagy-Felsobuki pp 3995–3997 DOI: 10.1021/jp963802i

Structure of the High-Energy Conformer of 1,3-Butadiene George R. De Maré, Yurii N. Panchenko, and Jean Vander Auwera pp 3998–4004 DOI: 10.1021/jp970478y

Dynamics of Confined Carbon Disulfide from 165 to 310 K Richard A. Farrer, Brian J. Loughnane, and John T. Fourkas pp 4005–4010 DOI: 10.1021/jp970510o

Collision Dynamics of Large Argon Clusters Liu Ming, Nikola Marković, Marcus Svanberg, and Jan B. C. Pettersson pp 4011–4018 DOI: 10.1021/jp964060w

Experimental and Theoretical Studies of Laser-Generated Sulfur Polycarbon Hydride Ions:  Collision-Induced Dissociation and ab Initio Calculations Zhao-yang Liu, Zi-chao Tang, Rong-bin Huang, Qiang Zhang, and Lan-sun Zheng pp 4019–4025 DOI: 10.1021/jp9701247

Reactions of Laser-Ablated Copper Atoms with Dioxygen. Infrared Spectra of the Copper Oxides CuO, OCuO, CuOCuO, and OCuOCuO and Superoxide CuOO in Solid Argon George V. Chertihin and Lester AndrewsCharles W. Bauschlicher, Jr. pp 4026–4034 DOI: 10.1021/jp9701653

Discharge Flow-Photoionization Mass Spectrometric Study of HNO:  Photoionization Efficiency Spectrum and Ionization Energy and Proton Affinity of NO Szu-Cherng Kuo, Zhengyu Zhang, Stuart K. Ross, and R. Bruce KlemmRussell D. Johnson, IIIPaul S. Monks, R. Peyton Thorn, Jr., and Louis J. Stief pp 4035–4041 DOI: 10.1021/jp9705941

Intramolecular Charge Transfer as Probing Reaction:  Fluorescence Monitoring of Protein−Surfactant Interaction R. Das, D. Guha, S. Mitra, S. Kar, S. Lahiri, and S. Mukherjee pp 4042–4047 DOI: 10.1021/jp9625669

Kinetics of NCl(a1Δ) via Photodissociation of ClN3 Thomas L. Henshaw, Samuel D. Herrera, Gregory W. Haggquist, and L. A. (Vern) Schlie pp 4048–4056 DOI: 10.1021/jp962745q

Unimolecular Dissociation in Allene and Propyne:  The Effect of Isomerization on the Low-Pressure Rate J. H. Kiefer, P. S. Mudipalli, and S. S. SidhuR. D. Kern, B. S. Jursic, K. Xie, and H. Chen pp 4057–4071 DOI: 10.1021/jp963314a

Theory of Rates of SN2 Reactions and Relation to Those of Outer Sphere Bond Rupture Electron Transfers R. A. Marcus pp 4072–4087 DOI: 10.1021/jp963722e

Kinetics and Mechanism of the IO + ClO Reaction Yuri Bedjanian, Georges Le Bras, and Gilles Poulet pp 4088–4096 DOI: 10.1021/jp963947p

Kinetics of the Thermal Isomerizations of Gaseous Vinylcyclopropane and Vinylcyclobutane David K. Lewis, Donald J. Charney, Bansi L. Kalra, Ann-Marie Plate, and M. Heather WoodardSteven J. Cianciosi and John E. Baldwin pp 4097–4102 DOI: 10.1021/jp9639556

Photochromism of a Novel Class of Spiroindolines:  6-Aroyl-3,5-diarylspiro[cyclohexa-2,4-diene-1,2‘-indolines] Ortwin Brede, Leonie Goebel, and Thomas Zimmermann pp 4103–4109 DOI: 10.1021/jp970072l

Heterogeneous Reaction of NO3 with Ice and Sulfuric Acid Solutions:  Upper Limits for the Uptake Coefficients Frederick F. Fenter and Michel J. Rossi pp 4110–4113 DOI: 10.1021/jp970162q

Thermal Decomposition of Distannane D. J. Aaserud and F. W. Lampe pp 4114–4116 DOI: 10.1021/jp970557+

Electronic Spectra of the H and OH Adducts of Cytosine M. KraussR. Osman pp 4117–4120 DOI: 10.1021/jp962862l

Calculation of 125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory Yosadara Ruiz-Morales, Georg Schreckenbach, and Tom Ziegler pp 4121–4127 DOI: 10.1021/jp970087j

Effect of Anharmonicities on the Thermodynamic Properties of the Water Dimer Camelia Muñoz-Caro and Alfonso Niño pp 4128–4135 DOI: 10.1021/jp9701348

Three-State Model for Two-Electron Transfer Reactions Leonid D. Zusman and David N. Beratan pp 4136–4141 DOI: 10.1021/jp970123e

Geometric Structure and Second-Order Nonlinear Optical Response of Substituted Calix[4]arene Molecules:  A Theoretical Study E. Brouyère, A. Persoons, and J. L. Brédas pp 4142–4148 DOI: 10.1021/jp9709316

Issue 23

Photolysis of Na+(Cryptand[2.2.2])Na-:  Photobleaching of Absorbance and Quenching of Fluorescence James Erik Hendrickson, Guangzhou Xu, William P. Pratt, Jr., and James L. Dye pp 4149–4155 DOI: 10.1021/jp9701092

On the Theoretical Investigation on Spectroscopy of the Electron Donor−Acceptor Complex TCNE−HMB M. Hayashi, T.-S. Yang, J. Yu, A. Mebel, and S. H. Lin pp 4156–4162 DOI: 10.1021/jp961973h

Monitoring of Molecular Collective Behavior at a Liquid/Liquid Interface by a Time-Resolved Quasi-Elastic Laser Scattering Method Zhenhui Zhang, Isao Tsuyumoto, Satoshi Takahashi, Takehiko Kitamori, and Tsuguo Sawada pp 4163–4166 DOI: 10.1021/jp964016g

UV Absorption Cross Sections, Laser Photodissociation Product Quantum Yields, and Reactions of H Atoms with Methylhydrazines at 298 K Ghanshyam L. Vaghjiani pp 4167–4171 DOI: 10.1021/jp964044z Supporting Info

Infrared Absorption Probing of the Cl + C2H4 Reaction:  Direct Measurement of Arrhenius Parameters for Hydrogen Abstraction Jeffrey S. Pilgrim and Craig A. Taatjes pp 4172–4177 DOI: 10.1021/jp970117i

OH Formation in the Photoexcitation of NO2 beyond the Dissociation Threshold in the Presence of Water Vapor John N. Crowley and Shaun A. Carl pp 4178–4184 DOI: 10.1021/jp970319e

Time-Resolved Studies of the Kinetics of the Reactions of CHO with HI and HBr:  Thermochemistry of the CHO Radical and the C−H Bond Strengths in CH2O and CHO Rosa BecerraIan W. Carpenter and Robin Walsh pp 4185–4190 DOI: 10.1021/jp970443y

Ammonium Bisulfate/Water Equilibrium and Metastability Phase Diagrams Dan G. Imre, Jun Xu, I. N. Tang, and R. McGraw pp 4191–4195 DOI: 10.1021/jp9704426

Density Functional Study of the Electronic Structures of [Co(NH3)5X](3+n)+ Complexes. Insight into the Role of the 3d and 4s Orbitals in Metal−Ligand Interactions Jerry C. C. Chan, Philip J. Wilson, Steve C. F. Au-Yeung, and Graham A. Webb pp 4196–4201 DOI: 10.1021/jp962201o

Electronic Structure, Porphyrin Core Distortion, and Fluxional Behavior of Bis-Ligated Low-Spin Iron(II) Porphyrinates Michael Grodzicki, Holger Flint, Heiner Winkler, F. Ann Walker, and Alfred X. Trautwein pp 4202–4207 DOI: 10.1021/jp963039s

Conformational Analysis of (S)-4-(Cyclohexoxycarbonyl)-2-azetidinone Salvador León, Antxon Martínez de Ilarduya, Carlos Alemán, Montserrat García-Alvarez, and Sebastián Muñoz-Guerra pp 4208–4214 DOI: 10.1021/jp963207g

Conformation and Crystal Structure of Poly(α-cycloalkyl-β-l-aspartate)s Montserrat García-Alvarez, Antxon Martínez de Ilarduya, Salvador León, Carlos Alemán, and Sebastián Muñoz-Guerra pp 4215–4223 DOI: 10.1021/jp9632089

Electronic Structures and Energetics in the CuX and Cu2X Series (X = O, S, Se, Te, Po) Loïc Mahé, Salima Friha Boughdiri, and Jean-Claude Barthelat pp 4224–4230 DOI: 10.1021/jp963427u

Static Dipole Polarizabilities through Density Functional Methods P. FuentealbaY. Simón-Manso pp 4231–4235 DOI: 10.1021/jp963903g

Inverse Hydrogen-Bonded Complexes Isabel Rozas, Ibon Alkorta, and José Elguero pp 4236–4244 DOI: 10.1021/jp963943k

Reaction-Path Dynamics of Hydroxyl Radical Reactions with Ethane and Haloethanes Sanja Sekušak, Klaus R. Liedl, Bernd M. Rode, and Aleksandar Sabljić pp 4245–4253 DOI: 10.1021/jp964006f

Cation−Ether Complexes in the Gas Phase:  Bond Dissociation Energies of K+(dimethyl ether)x, x = 1−4; K+(1,2-dimethoxyethane)x, x = 1 and 2; and K+(12-crown-4) Michelle B. More, Douglas Ray, and P. B. Armentrout pp 4254–4262 DOI: 10.1021/jp964015o

Energies and Derivative Couplings in the Vicinity of a Conical Intersection Using Degenerate Perturbation Theory and Analytic Gradient Techniques. 1 David R. Yarkony pp 4263–4270 DOI: 10.1021/jp970137k

Unimolecular Chemistry of Protonated Diols in the Gas Phase:  Internal Cyclization and Hydride Ion Transfer G. Bouchoux, N. Choret, and R. Flammang pp 4271–4282 DOI: 10.1021/jp970479q

Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N2O2 Galina Chaban, Mark S. Gordon, and Kiet A. Nguyen pp 4283–4289 DOI: 10.1021/jp970656n

Role of Lone-Pairs in Internal Rotation Barriers Vojislava Pophristic, Lionel Goodman, and Nikhil Guchhait pp 4290–4297 DOI: 10.1021/jp971020z

Infrared Spectra and Nature of the Principal CO Trapping Sites in Amorphous and Crystalline H2O Ice M. Elisabetta Palumbo pp 4298–4301 DOI: 10.1021/jp962462y

Issue 24

Preliminary Study on the Vapor Pressure of C84 Fullerene V. Piacente, C. Palchetti, G. Gigli, and P. Scardala pp 4303–4304 DOI: 10.1021/jp970821z

Photoprocesses in Spiropyran-Derived Merocyanines Alexander K. Chibisov and Helmut Görner pp 4305–4312 DOI: 10.1021/jp962569l

Single-Molecule Identification of Coumarin-120 by Time-Resolved Fluorescence Detection:  Comparison of One- and Two-Photon Excitation in Solution L. Brand, C. Eggeling, C. Zander, K. H. Drexhage, and C. A. M. Seidel pp 4313–4321 DOI: 10.1021/jp963729w

Calculation of Long-Range Interactions in Molecular Dynamics and Monte Carlo Simulations Xuedong Din and Efstathios E. Michaelides pp 4322–4331 DOI: 10.1021/jp970030x

Photoinduced Electron Transfer to Pyrimidines and 5,6-Dihydropyrimidine Derivatives:  Reduction Potentials Determined by Fluorescence Quenching Kinetics Michael P. Scannell, Gautam Prakash, and Daniel E. Falvey pp 4332–4337 DOI: 10.1021/jp970164a Supporting Info

Photoelectron Spectroscopy of the NCN- and HNCN- Ions Eileen P. Clifford, Paul G. Wenthold, W. Carl Lineberger, George A. Petersson, and G. Barney Ellison pp 4338–4345 DOI: 10.1021/jp964067d

Electronic Structure of TDAE−C60 Complex Shojun HinoKazunori UmishitaKentaro IwasakiKazuyoshi Tanaka, Tohru Sato, and Tokio YamabeKazunari Yoshizawa and Kenji Okahara pp 4346–4350 DOI: 10.1021/jp970192t

Observation of a Continuous Spectral Shift in the Solvation Kinetics of Electrons in Neat Liquid Deuterated Water C. Pépin, T. Goulet, D. Houde, and J.-P. Jay-Gerin pp 4351–4360 DOI: 10.1021/jp970354l

Vibrational Transition Moments of Aminopurines:  Stretched Film IR Linear Dichroism Measurements and DFT Calculations Anders Holmén pp 4361–4374 DOI: 10.1021/jp970381b Supporting Info

Thermal Decomposition Pathways of 1,3,3-Trinitroazetidine (TNAZ), Related 3,3-Dinitroazetidium Salts, and 15N, 13C, and 2H Isotopomers Jimmie Oxley, James Smith, Weiyi Zheng, Evan Rogers, and Michael Coburn pp 4375–4383 DOI: 10.1021/jp9700950

Thermal Dissociation of Acetophenone Molecular Ions Activated by Infrared Radiation Marcelo Sena and José M. Riveros pp 4384–4391 DOI: 10.1021/jp970198i

Atmospheric Oxidation Mechanism of n-Butane:  The Fate of Alkoxy Radicals Tim P. W. Jungkamp, James N. Smith, and John H. Seinfeld pp 4392–4401 DOI: 10.1021/jp970212r Supporting Info

Theoretical Study of the Reaction of Silyl Radical with Ethylene and Propylene Andrea Bottoni pp 4402–4408 DOI: 10.1021/jp9630131

Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2 Stephan Reiling, Marcel Besnard, and Philippe A. Bopp pp 4409–4415 DOI: 10.1021/jp9700138

Ab Initio Study of Hydrogen Abstraction Reactions Harold Basch and Shmaryahu Hoz pp 4416–4431 DOI: 10.1021/jp970011n

Ab Initio Studies on the Dynamical Properties of the Reaction NH(X3Σ-) + H → N(4S) + H2 Zhen-Feng Xu, De-Cai Fang, and Xiao-Yuan Fu pp 4432–4436 DOI: 10.1021/jp970031p

Theoretical Investigation of Thiophene Oligomers:  A Spin-Coupled Study Alessandra Forni, Maurizio Sironi, and Mario RaimondiDavid L. CooperJoseph Gerratt pp 4437–4443 DOI: 10.1021/jp970088b

Study of the Ag+ Hydration by Means of a Semicontinuum Quantum-Chemical Solvation Model José M. Martínez, Rafael R. Pappalardo, and Enrique Sánchez Marcos pp 4444–4448 DOI: 10.1021/jp970138c

Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone Pothukattil Mohandas and Siva Umapathy pp 4449–4459 DOI: 10.1021/jp9701597 Supporting Info

Protonated High Energy Density Materials:  N4 Tetrahedron and N8 Octahedron Matthew L. Leininger, Timothy J. Van Huis, and Henry F. Schaefer III pp 4460–4464 DOI: 10.1021/jp970258k

Theoretical Study of the Interaction of the Ti Atom with CO2:  Cleavage of the C−O Bond Imre PápaiJoëlle MascettiRené Fournier pp 4465–4471 DOI: 10.1021/jp970379k

An Experimental and Computational Study of the Electron Affinity of Boron Oxide Paul G. Wenthold, Joseph B. Kim, Karl-Ludwig Jonas, and W. C. Lineberger pp 4472–4474 DOI: 10.1021/jp970645u

Molecular and Vibrational Structure of 1,6,6aλ4-Trithiapentalene. Infrared Linear Dichroism Spectroscopy and ab Initio Normal-Mode Analyses Kristine B. Andersen, Jens Abildgaard, J. George Radziszewski, and Jens Spanget-Larsen pp 4475–4480 DOI: 10.1021/jp970777n

Issue 25

Resolving Discrepancies between Theory and Experiment:  IR Spectrum of the Proton-Shared HBr:Pyridine Complex Janet E. Del BeneKrystyna Szczepaniak, Pierre Chabrier, and Willis B. Person pp 4481–4483 DOI: 10.1021/jp9711454

Triplet−Triplet Intramolecular Energy Transfer in a Covalently Linked Copper(II) Porphyrin−Free Base Porphyrin Hybrid Dimer:  A Time-Resolved ESR Study Motoko Asano-Someda, Takatoshi Ichino, and Youkoh Kaizu pp 4484–4490 DOI: 10.1021/jp962634r

Rotational and Translational Motions of Trapped Methane. Incoherent Inelastic Neutron Scattering of Methane Hydrate John S. Tse and Christopher I. RatcliffeBrian M. Powell and Varley F. SearsY. Paul Handa pp 4491–4495 DOI: 10.1021/jp963006c

Solvent-Dependent Radiationless Transitions of Excited 1-Aminonaphthalene Derivatives K. Suzuki, H. Tanabe, S. Tobita, and H. Shizuka pp 4496–4503 DOI: 10.1021/jp9640991

Effect of Elastic Collisions on Energy Deposition by Electrons in Water Jay A. LaVerne and Simon M. Pimblott pp 4504–4510 DOI: 10.1021/jp970227p

Activation Energy for the Emission of 420 nm Luminescence from UV-Excited Polycrystalline H2O Ice T. I. Quickenden and A. R. HanlonC. G. Freeman pp 4511–4516 DOI: 10.1021/jp9706036

Structure and Dynamics of p-Sulfonatocalix[4]arene and Its Hydration Shell. Nuclear Magnetic Relaxation Results Jürgen H. Antony and Andreas DölleThomas Fliege and Alfons Geiger pp 4517–4522 DOI: 10.1021/jp970691u

Dynamics of Gas−Surface Interactions:  Reaction of Atomic Oxygen with Chemisorbed Hydrogen on Tungsten J. Ree, Y. H. Kim, and H. K. Shin pp 4523–4534 DOI: 10.1021/jp9706994

Excited State Interactions in Electropolymerized Thin Films of RuII, OsII, and ZnII Polypyridyl Complexes Martin Devenney, Laura A. Worl, Sharon Gould, Ana Guadalupe, B. Patrick Sullivan, Jonathan V. Caspar, Robert L. Leasure, James R. Gardner, and Thomas J. Meyer pp 4535–4540 DOI: 10.1021/jp971076t

Dynamic Properties of Cyclohexane Guest Molecules Constrained within the Zeolite H-ZSM-5 Host Structure:  A Wide-Line Solid State 2H NMR Investigation Abil E. Aliev and Kenneth D. M. Harris pp 4541–4547 DOI: 10.1021/jp970143g

Holmium Atoms and Small Clusters in Inert Matrices Werner E. Klotzbücher, Marina A. Petrukhina, and Gleb B. Sergeev pp 4548–4554 DOI: 10.1021/jp970118a

Rotational Analyses for Selected Bands of the 21 ← X1 Transition of Cl2 P. Wang, S. S. Dimov, and R. H. Lipson pp 4555–4559 DOI: 10.1021/jp970184c

Infrared Spectra of the Nitric Acid−Ethylene Complex in Solid Argon. UV Irradiation Effects Z. MielkeL. Schriver-Mazzuoli andA. Schriver pp 4560–4568 DOI: 10.1021/jp9704271

Metal Ion Chemistry in Clusters Initiated by Ionization/Dissociation of Organometallic Precursors S. Bililign, L. Liu, C. S. Feigerle, and John C. Miller pp 4569–4573 DOI: 10.1021/jp970476d

Charge Delocalization in Benzene−Naphthalene Hetero-Dimer Cation Masaki Matsumoto, Yoshiya Inokuchi, Kazuhiko Ohashi, and Nobuyuki Nishi pp 4574–4578 DOI: 10.1021/jp9705939

Conformational Effects in Photoelectron Spectra of Tetrasilanes Roman Imhof, Dean Antic, Donald E. David, and Josef Michl pp 4579–4586 DOI: 10.1021/jp970693e

Interferometric Down-Conversion of High-Frequency Molecular Vibrations with Time−Frequency-Resolved Coherent Raman Scattering Using Quasi-CW Noisy Light:  C−H Stretching Modes of Chloroform and Benzene Darin J. Ulness, Michael J. Stimson, Jason C. Kirkwood, and A. C. Albrecht pp 4587–4591 DOI: 10.1021/jp9708512

Three-Branched Linear Map as a Model for a Perturbed Oregonator A. L. KawczyńskiK. Bar-Eli pp 4592–4597 DOI: 10.1021/jp970116q

Temperature Dependences of the Rate Constants and Branching Ratios for the Reactions of F-(H2O)0-5 with CH3Br John V. Seeley, Robert A. Morris, and A. A. Viggiano pp 4598–4601 DOI: 10.1021/jp970492a

Ultrafast Excited-State Proton Transfer from Cyano-Substituted 2-Naphthols Dan HuppertLaren M. Tolbert and Sandra Linares-Samaniego pp 4602–4605 DOI: 10.1021/jp970506c

Influence of Oxygen and Organic Substrate on Oscillations and Autocatalysis in the Belousov−Zhabotinsky Reaction Ludovit Treindl and Peter RuoffPer Olav Kvernberg pp 4606–4612 DOI: 10.1021/jp9705683

Coherent Ultrafast Vibrational Excitation of Molecules in Localized Shock Wave Fronts Daniel A. Rose and Craig C. Martens pp 4613–4620 DOI: 10.1021/jp9618439

Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles Gloria I. Cárdenas-Jirón, Soledad Gutiérrez-Oliva, Junia Melin, and Alejandro Toro-Labbé pp 4621–4627 DOI: 10.1021/jp9638705

Theoretical Study on Some Nitroresorcinols:  Intramolecular Hydrogen Bonding Gyusung ChungOhyun Kwon and Younghi Kwon pp 4628–4632 DOI: 10.1021/jp963942s

Atomic Spin Densities from Correlation-Consistent Basis Sets Ian Carmichael pp 4633–4636 DOI: 10.1021/jp9704022

Ab Initio Calculations on Water−Peroxovanadium Clusters, VO(O2)(H2O)n+ (n = 1−5). Implications for the Structure in Aqueous Solution Alessandro Bagno, Valeria Conte, Fulvio Di Furia, and Stefano Moro pp 4637–4640 DOI: 10.1021/jp970430k

Systematic Analysis of Bond Energies Calculated by the Integrated Molecular Orbital−Molecular Orbital Method Elena L. Coitiño and Donald G. Truhlar pp 4641–4645 DOI: 10.1021/jp970520p Supporting Info

Ab Initio Calculations of the Geometries and Bonding Energies of Alkane and Fluoroalkane Complexes with Tungsten Pentacarbonyl Snežana Zarić and Michael B. Hall pp 4646–4652 DOI: 10.1021/jp970792s

Chemical Applications of Topology and Group Theory. 31. Atomic Orbital Graphs and the Shapes of the g and h Orbitals1 R. B. King pp 4653–4656 DOI: 10.1021/jp970985f

Issue 26

The Hard and Soft Acids and Bases Principle José L. Gázquez pp 4657–4659 DOI: 10.1021/jp970643+

Triplet State Mechanism for Diphenylamine Photoionization1 L. J. Johnston and R. W. Redmond pp 4660–4665 DOI: 10.1021/jp962712a Supporting Info

Synthesis, Photophysics, and Transient Absorption Spectroscopic Studies of Luminescent Copper(I) Chalcogenide Complexes. Crystal Structure of [Cu4(μ-dtpm)4(μ4-S)](PF6)2 {dtpm = Bis[bis(4-methylphenyl)phosphino]methane} Vivian Wing-Wah Yam, Kenneth Kam-Wing Lo, Chun-Ru Wang, and Kung-Kai Cheung pp 4666–4672 DOI: 10.1021/jp9639051 Supporting Info

Dynamics of a Liquid Crystal by Deuterium NMR:  The Analysis of Director Fluctuations and Reorientation of Molecules Ronald Y. DongXiaodong Shen pp 4673–4678 DOI: 10.1021/jp970798h

2H NMR Theory of Transition Metal Dihydrides:  Coherent and Incoherent Quantum Dynamics Gerd Buntkowsky, Hans-Heinrich Limbach, Frank Wehrmann, Ingolf Sack, Hans-Martin Vieth, and Robert H. Morris pp 4679–4689 DOI: 10.1021/jp970103c

Ab Initio Potential Energy Surface and Infrared Spectrum of the Ne−CO Complex Robert Moszynski, Tatiana Korona, Paul E. S. Wormer, and Ad van der Avoird pp 4690–4698 DOI: 10.1021/jp9708557

Gas-Phase NMR Studies of N,N-Dimethylthioamides. Influence of the Thiocarbonyl Substituent on the Internal Rotation Activation Energies S. M. Neugebauer Crawford, A. N. Taha, and N. S. TrueC. B. LeMaster pp 4699–4706 DOI: 10.1021/jp970953s

New Insights into the Dynamics of Concerted Proton Tunneling in Cyclic Water and Hydrogen Fluoride Clusters Klaus R. Liedl, Sanja Sekušak, Romano T. Kroemer, and Bernd M. Rode pp 4707–4716 DOI: 10.1021/jp9712462

Detailed Study of HOCl + HCl → Cl2 + H2O in Sulfuric Acid D. J. Donaldson, A. R. Ravishankara, and David R. Hanson pp 4717–4725 DOI: 10.1021/jp9633153

A Kinetic Study of the Chromium(VI)−Hydrogen Peroxide Reaction. Role of the Diperoxochromate(VI) Intermediates Joaquin F. Perez-Benito and Conchita Arias pp 4726–4733 DOI: 10.1021/jp963868d Supporting Info

Effect of Varying the Transition State Geometry on N + N2 Vibrational Deexcitation Rate Coefficients E. GarciaA. Laganà pp 4734–4740 DOI: 10.1021/jp9703770

Fast Muonium Reactions in Solution:  An Electron Spin Exchange Interaction with Cr(NCS)63- in Water and Reaction with Iodine in Organic Solvents John M. Stadlbauer, Krishnan Venkateswaran, Gerald B. Porter, and David C. Walker pp 4741–4744 DOI: 10.1021/jp970508x

Phase-Shifting Acceleration of Ions in an Ion Cyclotron Resonance Spectrometer:  Kinetic Energy Distribution and Reaction Dynamics Stephen L. Craig and John I. Brauman pp 4745–4752 DOI: 10.1021/jp970602d

Tautomerism of Thioguanine:  From Gas Phase to DNA Michael J. Stewart and Jerzy LeszczynskiYuri V. Rubin and Yuri P. Blagoi pp 4753–4760 DOI: 10.1021/jp9638301

Gas Phase and Aqueous Thermochemistry of Hydrazine and Related Radicals and the Energy Profiles of Reactions with H• and OH•:  An ab Initio Study D. A. Armstrong, D. Yu, and A. Rauk pp 4761–4769 DOI: 10.1021/jp964057c Supporting Info

Can the Low-Lying Electronic States of Benzenoid Hydrocarbons Be Described by the Semiempirical Valence Bond Approach? Jing Ma, Shuhua Li, and Yuansheng Jiang pp 4770–4775 DOI: 10.1021/jp970208f

Ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Cyclic C5 Hydrocarbons Donald W. Rogers, Frank J. McLafferty, and Andrew V. Podosenin pp 4776–4780 DOI: 10.1021/jp970252v Supporting Info

Distance Dependence and Spatial Distribution of the Molecular Quadrupole Moments of H2, N2, O2, and F2 D. B. Lawson and J. F. Harrison pp 4781–4792 DOI: 10.1021/jp9703420

A Density Functional and Thermochemical Study of M−X Bond Lengths and Energies in [MX6]2- Complexes:  LDA versus Becke88/Perdew86 Gradient-Corrected Functionals Robert J. Deeth and H. Donald Brooke Jenkins pp 4793–4798 DOI: 10.1021/jp970374n

CASSCF/CASPT2 Studies of the Lowest States of H5O2+ Stéphane Klein, Elise Kochanski, and Alain StrichAndrzej J. Sadlej pp 4799–4806 DOI: 10.1021/jp970401+

Reaction of P+ (3P) with Methylamine:  A Detailed Study of the Potential Energy Surface and Reaction Mechanisms Elso M. CruzJoseph E. Fowler, X. Lopez, and Jesus M. Ugalde pp 4807–4813 DOI: 10.1021/jp970396+ Supporting Info

Theoretical Investigation of the Reaction between Aluminum and Propene. Comparison between Calculated and Experimental ESR Results Torbjörn Fängström, Leif A. Eriksson, and Sten Lunell pp 4814–4820 DOI: 10.1021/jp970552c

Multireference Configuration Interaction Calculations of Electronic States of N-Methylformamide, Acetamide, and N-Methylacetamide Jonathan D. Hirst, David M. Hirst, and Charles L. Brooks III pp 4821–4827 DOI: 10.1021/jp970675x

Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments P. Jimeno and J. C. RayezP. E. Abreu and A. J. C. Varandas pp 4828–4834 DOI: 10.1021/jp9707201

Issue 27

G2 Calculations of Weak Molecular Complexes:  H2O−NO David W. Ball pp 4835–4837 DOI: 10.1021/jp971257v

The C−C Bond Is Stronger than the C−Cl Bond in CH3COCl E. Arunan pp 4838–4839 DOI: 10.1021/jp970576j

Laser Flash Photolysis Study of Photophysical and Photochemical Properties of a Higher Fullerene, C76 Mamoru Fujitsuka, Akira Watanabe, and Osamu ItoKazunori Yamamoto and Hideyuki Funasaka pp 4840–4844 DOI: 10.1021/jp9704933

Multiple Roles of Highly Vibrationally Excited Molecules in the Reaction Zones of Detonation Waves Craig M. Tarver pp 4845–4851 DOI: 10.1021/jp9626430

Femtosecond Time-Resolved Pump−Probe Spectroscopy of NaI in Rare-Gas Environment G. Knopp, M. Schmitt, A. Materny, and W. Kiefer pp 4852–4859 DOI: 10.1021/jp970629x

Excited-State Processes in Ruthenium(II) Bipyridine Complexes Containing Covalently Bound Arenes Gerard J. Wilson, Anton Launikonis, Wolfgang H. F. Sasse, and Albert W.-H. Mau pp 4860–4866 DOI: 10.1021/jp970667g

Distance Dependence of Singlet and Triplet Charge Recombination Pathways in a Series of Rigid Bichromophoric Systems Martin R. Roest, Anna M. Oliver, Michael N. Paddon-Row, and Jan W. Verhoeven pp 4867–4871 DOI: 10.1021/jp970969i

Dual Fluorescence of 9-(N,N-Dimethylamino)anthracene:  Effect of Solvent Polarity and Viscosity Joykrishna Dey and Isiah M. Warner pp 4872–4878 DOI: 10.1021/jp9638696

Gas Phase Absorption Spectrum and Cross Sections of Vinylperoxy (C2H3O2) Radical Askar Fahr and Allan H. LauferMorris KraussRoman Osman pp 4879–4886 DOI: 10.1021/jp964005n

New Radical Detected by HF-EPR, ENDOR, and Pulsed EPR in a Room Temperature Irradiated Single Crystal of Glycine Marina Brustolon, Vasile Chis, and Anna Lisa ManieroLouis-Claude Brunel pp 4887–4892 DOI: 10.1021/jp970347x

Effect of Ring Substituents on Formation Rates for Vanadium−Arene Clusters Masaaki Hirano, Ken Judai, Atsushi Nakajima, and Koji Kaya pp 4893–4899 DOI: 10.1021/jp9705378

Hole-Burning Study of Primary Photochemistry of Metalloporphyrins in Reactive Solvent Glasses Indrek Renge and Urs P. Wild pp 4900–4911 DOI: 10.1021/jp9705481

Spectroscopic Studies on Photochemical Formation of o-Xylylene in Solution M. Fujiwara, K. Mishima, K. Tamai, and Y. TanimotoK. Mizuno and Y. Ishii pp 4912–4915 DOI: 10.1021/jp970655v

Pressure Tuning of Solvent Relaxation Time for the Excited Intramolecular Charge-Transfer Kinetics in 4-(N,N-Dimethylamino)triphenylphosphine in Alcohol Noritsugu Kometani, Okitsugu Kajimoto, and Kimihiko Hara pp 4916–4921 DOI: 10.1021/jp9640787

Estimation of the Bimolecular Rate Constant for Exciplex Formation from the Analysis of Its Emission Spectrum Gonzalo Cosa and Carlos A. Chesta pp 4922–4928 DOI: 10.1021/jp970202q

Kinetics and Thermochemistry of SiH3 + NO and SiD3 + NO Reactions:  Pressure Falloff and SiH3−NO Bond Energy Lev N. KrasnoperovIlia J. Kalinovski, Jukka T. Niiranen, and David Gutman pp 4929–4938 DOI: 10.1021/jp970288n

Anilide Linker Group as a Participant in Intramolecular Electron Transfer Guilford Jones, II, and Ding-Xue YanScott R. Greenfield, David J. Gosztola, and Michael R. Wasielewski pp 4939–4942 DOI: 10.1021/jp970518y

Investigation of the Uptake Rate of Ozone and Methyl Hydroperoxide by Water Surfaces Laurent Magi, Francis Schweitzer, Cyril Pallares, Sémia Cherif, Philippe Mirabel, and Christian George pp 4943–4949 DOI: 10.1021/jp970646m

Kinetics and Thermodynamics of the Gas Phase Reaction SO3 + NH3 + N2 ↔ H3NSO3 + N2 Edward R. Lovejoy pp 4950–4953 DOI: 10.1021/jp970652i

Synchronization of Oscillations and Propagation of Excitations in Circular and Linear Arrays of Coupled CSTRs V. Nevoral, V. Votrubová, P. Hasal, L. Schreiberová, and M. Marek pp 4954–4965 DOI: 10.1021/jp970672k

Photocontrol of Cation Complexation with a Benzothiazolium Styryl Azacrown Ether Dye:  Spectroscopic Studies on Picosecond and Kilosecond Time Scales Igor K. Lednev, Tian-Qing Ye, Ronald E. Hester, and John N. Moore pp 4966–4972 DOI: 10.1021/jp970685y

CmHn+ Reactions with H and H2:  An Experimental Study Graham B. I. Scott, David A. Fairley, Colin G. Freeman, and Murray J. McEwanNigel G. Adams and Lucia M. Babcock pp 4973–4978 DOI: 10.1021/jp9706947

Interaction of HCl with Ice:  Investigation of the Predicted Trihydrate, Hexahydrate, and Monolayer Regimes Krishna L. Foster, M. A. Tolbert, and S. M. George pp 4979–4986 DOI: 10.1021/jp970772q

OH Reaction Kinetics and Atmospheric Impact of 1-Bromopropane David D. Nelson, Jr., Joda C. Wormhoudt, Mark S. Zahniser, and Charles E. KolbMalcolm K. W. Ko and Debra K. Weisenstein pp 4987–4990 DOI: 10.1021/jp970874g

Product Branching Ratios of the NH2(X2B1) + NO2 Reaction Ned Lindholm and John F. Hershberger pp 4991–4995 DOI: 10.1021/jp970994o

Valence Bond Study of the SiH3−F Bond Harold Basch, Joel L. Wolk, and Shmaryahu Hoz pp 4996–5003 DOI: 10.1021/jp963715q

Density Functional Study of Hydrogen-Bonded Systems:  The Water−Carbon Monoxide Complex Jan LundellZdzislaw Latajka pp 5004–5009 DOI: 10.1021/jp963727b

Conformational Stability of Tetrafluorohydrazine, N2F4 J. R. Durig and Zhongnan Shen pp 5010–5016 DOI: 10.1021/jp9700995

Computational Study of the Reaction between Singlet Silylene and Propene and of Rearrangement Reactions of Methylsilacyclopropane Per N. Skancke pp 5017–5021 DOI: 10.1021/jp970839+

Proton Affinity and Acidity of Hypohalous Acids:  A Density Functional Study Tapan K. Ghanty and Swapan K. Ghosh pp 5022–5025 DOI: 10.1021/jp963397v

Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 H + C2H4 W. L. Hase, H. B. Schlegel, V. Balbyshev, and M. Page p 5026 DOI: 10.1021/jp971388w

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane:  The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity Maija Lahtela, Tapani A. Pakkanen, and Richard L. Rowley p 5026 DOI: 10.1021/jp971476g

Issue 28

Single-Molecule Spectroscopy of Benzodiphenanthrobisanthene in a Shpolskii Matrix Martin Vacha and Toshiro Tani pp 5027–5030 DOI: 10.1021/jp970894i

Two-Photon Photoelectron Spectrum of Methyl Iodide through a Dissociative Intermediate State Thomas Schultz and Ingo Fischer pp 5031–5034 DOI: 10.1021/jp971001p

Structure and Binding of Neutral and Charged SinH2O (n = 1, 2, 7) Clusters Siqing Wei and Uzi Landman pp 5035–5037 DOI: 10.1021/jp971203l

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Nitriles:  Conjugation Effects on Interactions with He*(23S) Metastable Atoms Naoki Kishimoto, Johji Aizawa, Hideo Yamakado, and Koichi Ohno pp 5038–5045 DOI: 10.1021/jp9633512

Europium(III) Luminescence and Intramolecular Energy Transfer Studies of Polyoxometalloeuropates Toshihiro Yamase, Takeshi Kobayashi, Moriyasu Sugeta, and Haruo Naruke pp 5046–5053 DOI: 10.1021/jp963786p

Femto- to Microsecond Excited State Relaxation of 9-(4-(N,N-Dimethylamino)phenyl)phenanthrene and 4-(9-Phenanthryl)-3,5-N,N-tetramethylaniline A. Onkelinx, G. Schweitzer, F. C. De Schryver, H. Miyasaka, and M. Van der AuweraerT. Asahi, H. Masuhara, and H. FukumuraA. Yashima and K. Iwai pp 5054–5062 DOI: 10.1021/jp9702560

Ultrasonic Modification of Light Emission from Electrochemiluminescence Processes Christopher Malins, Robert Vandeloise, David Walton, and Emile Vander Donckt pp 5063–5068 DOI: 10.1021/jp963382x

NMR Properties of Formamide:  A First Principles and Experimental Study Juha Vaara, Jaakko Kaski, Jukka Jokisaari, and Peter Diehl pp 5069–5081 DOI: 10.1021/jp970287v Supporting Info

Reactions of Laser-Ablated Aluminum Atoms with Ammonia. Infrared Spectra of HAlNH2, AlNH2, and HAlNH in Solid Argon Dominick V. Lanzisera and Lester Andrews pp 5082–5089 DOI: 10.1021/jp970560t

Reactions of Laser-Ablated Vanadium Atoms with Dioxygen. Infrared Spectra of VO, VO2, OOVO2, and V2O2 in Solid Argon George V. Chertihin, William D. Bare, and Lester Andrews pp 5090–5096 DOI: 10.1021/jp970559u

Carbon-13 NMR of Citrinin in the Solid State and in Solutions R. Poupko and Z. LuzR. Destro pp 5097–5102 DOI: 10.1021/jp970681t

Reaction of Negatively-Charged Clusters of Carbon Dioxide with CH3I:  Formation of Novel Molecular Anion CH3CO2I- Tatsuya Tsukuda, Morihisa Saeki, Suehiro Iwata, and Takashi Nagata pp 5103–5110 DOI: 10.1021/jp9708714

Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms David J. WalesJonathan P. K. Doye pp 5111–5116 DOI: 10.1021/jp970984n

Gas-Phase Ion Chemistry of Oxalyl Chloride:  An Electron Bombardment Matrix Isolation FTIR Spectroscopic Study Travis D. Fridgen and J. Mark Parnis pp 5117–5123 DOI: 10.1021/jp971061v

Convolution Kinetics with Generation and Decay for Reversible Excited-State Processes Andrzej MolskiNoël Boens pp 5124–5130 DOI: 10.1021/jp9630075

Copper(III) Pyrophosphate Complexes in Aqueous Solution. A Pulse Radiolysis Study at Ambient and High Pressure Diane E. Cabelli, James F. Wishart, Jerzy Holcman, Martin Meier, and Rudi van Eldik pp 5131–5136 DOI: 10.1021/jp970002e

Intrinsic Coordination Properties of Iron:  Gas-Phase Ligation of Ground-State Fe+ with Alkanes, Alkenes, and Alkynes and Intramolecular Interligand Interactions Mediated by Fe+ Vladimir Baranov, Hansjürgen Becker, and Diethard K. Bohme pp 5137–5147 DOI: 10.1021/jp970186x

Oscillatory Chemical Reaction in a CSTR with Feedback Control of Flow Rate Milos Dolnik, Alexander S. Banks, and Irving R. Epstein pp 5148–5154 DOI: 10.1021/jp970728a

Kinetic Studies of the Oxidation of Dimethyl Ether and Its Chain Reaction with Cl2 M. Matti Maricq, Joseph J. Szente, and John D. Hybl pp 5155–5167 DOI: 10.1021/jp9709666

Classical Trajectory Study of Mode Specificity and Rotational Effects in Unimolecular Dissociation of HO2 J. M. C. Marques and A. J. C. Varandas pp 5168–5173 DOI: 10.1021/jp970960g

Theoretical Evaluation of Strain, Bent Bonds, and Bonding Behavior of Strained Organic Molecules Cun-Yuan Zhao, Yong Zhang, and Xiao-Zeng You pp 5174–5182 DOI: 10.1021/jp9634262

On Solvent Basicity:  Analysis of the SB Scale J. Catalán, J. Palomar, C. Díaz, and J. L. G. de Paz pp 5183–5189 DOI: 10.1021/jp970239a Supporting Info

Geometries and Energies of Nitrobenzene Studied by CAS-SCF Calculations M. Takezaki, N. Hirota, M. Terazima, H. Sato, T. Nakajima, and S. Kato pp 5190–5195 DOI: 10.1021/jp970937v

Ab Initio Studies on Organophosphorus Compounds. 6.1-5 Interactions of Dimethylphosphinic and Dimethylphosphinothioic Acid Monoanions and Methylenebisphosphonic Acid Dianion with Calcium Jari P. Räsänen, Esko Pohjala, Hannu Nikander, and Tapani A. Pakkanen pp 5196–5204 DOI: 10.1021/jp971213m

Issue 29

Production Rates of Photochemical Reactions by Pulsed Laser Excitation on the Example of the NaHg Molecule D. Gruber pp 5205–5210 DOI: 10.1021/jp970067h

Direct Measurement of Water Cluster Concentrations by Infrared Cavity Ringdown Laser Absorption Spectroscopy J. B. Paul, C. P. Collier, and R. J. SaykallyJ. J. Scherer and A. O'Keefe pp 5211–5214 DOI: 10.1021/jp971216z

Experimental Evidence of Kinetic Bistability in a Biphasic Surfactant System Thomas Buhse, Véronique Pimienta, Dominique Lavabre, and Jean-Claude Micheau pp 5215–5217 DOI: 10.1021/jp971258n

Vibrational Energy Distributions through Kinetic Analysis. Early Collisional Relaxation of T1 Pyrazine Derek R. McDowell, Fei Wu, and R. Bruce Weisman pp 5218–5221 DOI: 10.1021/jp9713773

Dynamics of H Atom Formation in the Photodissociation of Chloromethanes at 193.3 nm Richard A. Brownsword, Matthias Hillenkamp, Thomas Laurent, Rajesh K. Vatsa, Hans-Robert Volpp, and Jürgen Wolfrum pp 5222–5227 DOI: 10.1021/jp963811r

4-(9-Anthryl)aniline. 1. Intramolecular Charge-Transfer State Formation in Solution Seonkyung Lee, Koji Arita, and Okitsugu KajimotoKohei Tamao pp 5228–5231 DOI: 10.1021/jp970332z

4-(9-Anthryl)aniline. 2. Two Weakly-Coupled Electronic States and their Torsional Potentials Evaluated from the Laser-Induced Fluorescence Spectra in a Supersonic Jet Seonkyung Lee and Okitsugu Kajimoto pp 5232–5240 DOI: 10.1021/jp9703317

Proton Magnetic Relaxation Studies of Various Guest Molecules in Clathrate Hydrates Doris M. Jacobs and Manfred D. ZeidlerOtmar Kanert pp 5241–5249 DOI: 10.1021/jp970353t

Dipole Correlation Functions in Liquid Benzenes Measured with Terahertz Time Domain Spectroscopy S. R. Keiding pp 5250–5254 DOI: 10.1021/jp970605q

Excluded Volume Effect on the Diffusion-Influenced Bimolecular Reactions Younjoon Jung and Sangyoub Lee pp 5255–5261 DOI: 10.1021/jp9706240

Effective Dielectric Properties of Solvent Mixtures at Microwave Frequencies Jianfeng Lou, T. Alan Hatton, and Paul E. Laibinis pp 5262–5268 DOI: 10.1021/jp970731u Supporting Info

Diffusion Process of the Benzyl Radical Created by Photodissociation Probed by the Transient Grating Method Koichi Okamoto, Noboru Hirota, and Masahide Terazima pp 5269–5277 DOI: 10.1021/jp9709114

Group Contribution Analysis of Xenon NMR Solvent Shifts Michel Luhmer and Kristin Bartik pp 5278–5283 DOI: 10.1021/jp970464s Supporting Info

Inter-ring Torsional Modulation in Molecular Lasers. Ultraviolet Lasing via Amplified Spontaneous Emission Spectroscopy of Phenylimidazoles Javier Catalán and J. L. G. de PazJuan Carlos del Valle and Michael Kasha pp 5284–5291 DOI: 10.1021/jp970551k

Electronic Absorption Spectra of Carbon Chain Anions (n = 2−5) in Neon Matrices Daniel Forney, Michel Grutter, Patrick Freivogel, and John P. Maier pp 5292–5295 DOI: 10.1021/jp970954k

Excited-State Intramolecular Proton Transfer of 2-(2‘-Hydroxyphenyl)benzimidazole in Cyclodextrins and Binary Solvent Mixtures Eric L. Roberts, Joykrishna Dey, and Isiah M. Warner pp 5296–5301 DOI: 10.1021/jp971232w

Atmospheric Chemistry of Dimethoxymethane (CH3OCH2OCH3):  Kinetics and Mechanism of Its Reaction with OH Radicals and Fate of the Alkoxy Radicals CH3OCHO(•)OCH3 and CH3OCH2OCH2O(•) Timothy J. Wallington, Michael D. Hurley, James C. Ball, and Ann M. StracciaJesper Platz, Lene Krogh Christensen, Jens Sehested, and Ole John Nielsen pp 5302–5308 DOI: 10.1021/jp9631184

Excited-State Dynamics of Chlorine Dioxide in the Condensed Phase from Resonance Raman Intensities Anthony P. Esposito, Catherine E. Foster, Robert A. Beckman, and Philip J. Reid pp 5309–5319 DOI: 10.1021/jp9637035

Competitive Energy and Electron-Transfer Reactions of the Triplet State of 1-Nitronaphthalene:  A Laser Flash Photolysis and Time-Resolved Resonance Raman Study Thierry Fournier, Susan M. Tavender, and Anthony W. ParkerGregory D. Scholes and David Phillips pp 5320–5326 DOI: 10.1021/jp970470o

Absolute Heats of Formation of CHCl, CHF, and CClF. A Gas-Phase Experimental and G2 Theoretical Study John C. Poutsma, Jose A. Paulino, and Robert R. Squires pp 5327–5336 DOI: 10.1021/jp970778f Supporting Info

Kinetics of the Reaction between Cyclopentylperoxy Radicals and HO2 Mary A. Crawford, Joseph J. Szente, and M. Matti MaricqJoseph S. Francisco pp 5337–5343 DOI: 10.1021/jp9710704

Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities F. De Proft and P. Geerlings pp 5344–5346 DOI: 10.1021/jp963775w

A Density Functional Study of the Structure, Vibrational Spectra, and Relative Energetics of XBrO2 Isomers (Where X = H, Cl, and Br) Sujata Guha and Joseph S. Francisco pp 5347–5359 DOI: 10.1021/jp970166v

Why Do Vanadium Atoms Form Multiple-Decker Sandwich Clusters with Benzene Molecules Efficiently? Tomokazu Yasuike, Atsushi Nakajima, Satoshi Yabushita, and Koji Kaya pp 5360–5367 DOI: 10.1021/jp970243m

Structural Aspects of the Coordination of Triethylphosphinegold(I) to 2-Thiouracil:  A Comparison between Theory and Experiment Gerarda M. Stewart, Edward R. T. Tiekink, and Mark A. Buntine pp 5368–5373 DOI: 10.1021/jp970223k

Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons:  Applications to Chromatography George L. Heard and Russell J. Boyd pp 5374–5377 DOI: 10.1021/jp970572e

Comment on “Branching Ratios in Activated Systems” Cornelius E. Klots p 5378 DOI: 10.1021/jp9707293

Reply to Comment on “Branching Ratios in Activated Systems” Stephen L. Craig, Meili Zhong, Bryan Choo, and John I. Brauman p 5379 DOI: 10.1021/jp970949g

Comments on “Diffusion of Free Radicals in Solution. TEMPO, Diphenylpicrylhydrazyl, and Nitrosodisulfonate” Koichi Okamoto, Noboru Hirota, and Masahide Terazima pp 5380–5381 DOI: 10.1021/jp971223n

Empirical Relations for the Energy Dependence of Fractional Abundance for Nuclear Substitution Reactions Tapon Roy p 5382 DOI: 10.1021/jp971662m

Issue 30

A Quantum Chemical View of Density Functional Theory E. J. Baerends and O. V. Gritsenko pp 5383–5403 DOI: 10.1021/jp9703768

Carbon−Oxygen Bond Strength in Diphenyl Ether and Phenyl Vinyl Ether:  An Experimental and Computational Study Wibo van Scheppingen, Edwin Dorrestijn, Isabel Arends, and Peter MulderHans-Gert Korth pp 5404–5411 DOI: 10.1021/jp9704325 Supporting Info

Exciplex Formation Dynamics of Photoexcited Copper(II) Tetrakis(4-N-methylpyridyl)porphyrin with Synthetic Polynucleotides Probed by Transient Absorption and Raman Spectroscopic Techniques Sae Chae Jeoung, Hyo Soon Eom, and Dongho KimDae Won Cho and Minjoong Yoon pp 5412–5417 DOI: 10.1021/jp970983v

Photophysical Properties of C60(C6H5)5Cl:  A Laser Flash Photolysis and Pulse Radiolysis Study Dipak K. Palit, H. Mohan, Paul R. Birkett, and Jai P. Mittal pp 5418–5422 DOI: 10.1021/jp970075y

Single-Crystal Cobalt-59 NMR Study of Tris(2,4-pentanedionato-O,O‘)cobalt(III) Klaus Eichele, Jerry C. C. Chan, Roderick E. Wasylishen, and James F. Britten pp 5423–5430 DOI: 10.1021/jp970370i

Structural Information from Methyl Rotors:  Methyl Torsional Barriers in p-Hydroxy-p‘-Methyl-t-Stilbene and Its Water Complexes Brian S. Metzger and Lee H. Spangler pp 5431–5436 DOI: 10.1021/jp970604y

Toward Improved Force Fields. 1. Multipole-Derived Atomic Charges Peter J. Winn, György G. Ferenczy, and Christopher A. Reynolds pp 5437–5445 DOI: 10.1021/jp971202t Supporting Info

Toward Improved Force Fields. 2. Effective Distributed Multipoles György G. Ferenczy, Peter J. Winn, and Christopher A. Reynolds pp 5446–5455 DOI: 10.1021/jp9712011 Supporting Info

Dispersed Optical Heterodyne Detected Birefringence and Dichroism of Transparent Liquids S. Constantine, Y. Zhou, J. Morais, and L. D. Ziegler pp 5456–5462 DOI: 10.1021/jp971227s

Solid-State 95Mo NMR Studies of Some Prototypal Molybdenum Compounds:  Sodium Molybdate Dihydrate, Hexacarbonylmolybdenum, and Pentacarbonyl Phosphine Molybdenum(0) Complexes Klaus Eichele, Roderick E. Wasylishen, and John H. Nelson pp 5463–5468 DOI: 10.1021/jp9712415

Alternative Mechanisms for Solvation Dynamics of Laser-Induced Electrons in Methanol L. Turi, P. Holpár, and E. Keszei pp 5469–5476 DOI: 10.1021/jp970174b

Atmospheric Chemistry of CH2BrCl:  Kinetics and Mechanism of the Reaction of F Atoms with CH2BrCl and Fate of the CHBrClO• Radical Merete Bilde, Jens Sehested, and Ole John NielsenTimothy J. Wallington pp 5477–5488 DOI: 10.1021/jp970530q

Temperature Dependence for the Rate Coefficients of the Reactions of the OH Radical with a Series of Formates Stéphane Le Calvé, Georges Le Bras, and Abdelwahid Mellouki pp 5489–5493 DOI: 10.1021/jp970554x

Single-Pulse Shock Tube Studies of the Decomposition of Ethoxy Compounds Jürgen Herzler, Jeffrey A. Manion, and Wing Tsang pp 5494–5499 DOI: 10.1021/jp970653a

Single-Pulse Shock Tube Study of the Decomposition of Tetraethoxysilane and Related Compounds Jürgen Herzler, Jeffrey A. Manion, and Wing Tsang pp 5500–5508 DOI: 10.1021/jp9706543

Mechanism of Quenching of Triplet States by Oxygen:  Biphenyl Derivatives in Acetonitrile F. WilkinsonA. A. Abdel-Shafi pp 5509–5516 DOI: 10.1021/jp970706o

Kinetics of the IO Radical. 1. Reaction of IO with ClO Andrew A. Turnipseed, Mary K. Gilles, James B. Burkholder, and A. R. Ravishankara pp 5517–5525 DOI: 10.1021/jp970914g

Kinetics of the IO Radical. 2. Reaction of IO with BrO Mary K. Gilles, Andrew A. Turnipseed, James B. Burkholder, A. R. Ravishankara, and Susan Solomon pp 5526–5534 DOI: 10.1021/jp9709159

Electron Transfer Reactions of Radical Cation and Anion of (R)-(−)-1,1‘-Binaphthyl-2,2‘-diyl Hydrogen Phosphate in Aqueous Solution. A Pulse Radiolysis Study Lian C. T. Shoute pp 5535–5542 DOI: 10.1021/jp9709969

Rate Constants for the Gas Phase Reaction of Chloride Ion with Methyl Bromide over the Pressure Range 300 to 1100 Torr K. E. Sahlstrom, W. B. Knighton, and E. P. Grimsrud pp 5543–5546 DOI: 10.1021/jp9712718

Chemical Bond Analysis of Nonlinearity of Urea Crystal Dongfeng Xue and Siyuan Zhang pp 5547–5550 DOI: 10.1021/jp962541+

Characteristics of the LinC60 Complexes for n = 1−6 and 12:  An ab Initio Study Thammarat Aree and Supot Hannongbua pp 5551–5554 DOI: 10.1021/jp970172r

Density Functional Calculations of Structures, Vibrational Frequencies, and Normal Modes of trans- and cis-Azobenzene Nandita Biswas and Siva Umapathy pp 5555–5566 DOI: 10.1021/jp970312x Supporting Info

Strength of Spin Coupling in High-Spin Organic Molecules Shuhua Li, Jing Ma, and Yuansheng Jiang pp 5567–5573 DOI: 10.1021/jp9704729

Ab-Initio Studies of Alternant X2Y2 Rings (X = N, P, As, and Sb and Y = O, S, Se, and Te). Planar versus Butterfly Structures Jose M. Mercero, Xabier Lopez, Joseph E. Fowler, and Jesus M. Ugalde pp 5574–5579 DOI: 10.1021/jp970585s

Quantum Chemical Investigation of Structures, Rotational Barriers, and Vibrational Spectra of the Rotamers of Ethyl Nitrite (CH3CH2ONO) H. U. Suter and M. Nonella pp 5580–5586 DOI: 10.1021/jp9706590

Electron Correlation and Magnetism:  A Simple Molecular Orbital Approach for Predicting Ground-State Spins of Conjugated Hydrocarbons Shuhua Li, Jing Ma, and Yuansheng Jiang pp 5587–5592 DOI: 10.1021/jp970793k

An Analytical Method to Determine Reference Orbitals for Localized Frontier Orbitals (LFOs) and Its Application to the Correlation Analysis between LFO Energies and Acidities of Conjugate Cations of Heterocyclic Bases and Monosubstituted Benzoic Acids Yasuyuki Kurita and Chiyozo Takayama pp 5593–5595 DOI: 10.1021/jp970922x

Energetics of the [N]Phenylenes with Application to Helical Conformers Jerome M. Schulman and Raymond L. Disch pp 5596–5599 DOI: 10.1021/jp970940e

Ab Initio Study of the Interaction of Rhodium with Dinitrogen and Carbon Monoxide Michael L. McKee and S. D. Worley pp 5600–5603 DOI: 10.1021/jp971602g

Comment on “Molecular Modeling Approach for Contrasting the Interaction of Ethane and Hexafluoroethane with Carbon Dioxide” Young-Kyu HanHo Young Jeong p 5604 DOI: 10.1021/jp962820x

Comment on “Oscillations in the Bromomalonic Acid/Bromate System Catalyzed by [Ru(bipy)3]2+” Janaina A. M. Pereira and Roberto B. Faria pp 5605–5606 DOI: 10.1021/jp963827h

Issue 31

Kinetic Study of Inelastic Collisions of NH/ND(c1Π,v,J) with O2:  Rotational and Vibrational Relaxation, Quenching, and Intersystem Crossing J. Hohmann and F. Stuhl pp 5607–5613 DOI: 10.1021/jp970647e

Collisional Deactivation of CO2(0001) and N2O(0001) by Toluene Isotopomers:  Near-Resonant Energy Transfer from N2O(0001) Kathleen L. Poel, Corina M. Glavan, Zeyad T. Alwahabi, and Keith D. King pp 5614–5619 DOI: 10.1021/jp9638806

Two-Photon Dissociation Study of CS2 Using Ion Imaging Peter C. Samartzis and Theofanis N. Kitsopoulos pp 5620–5625 DOI: 10.1021/jp9703667

Quantitative Spectroscopic Studies of the Photoexcited State Properties of Methano- and Pyrrolidino-[60]fullerene Derivatives Bin Ma, Christopher E. Bunker, Radhakishan Guduru, Xian-Fu Zhang, and Ya-Ping Sun pp 5626–5632 DOI: 10.1021/jp971067k

Some Photophysical Properties of Electronically Excited Phenyldibenzophosphole in Rigid Polymer Matrices Tapan Ganguly and Richard D. Burkhart pp 5633–5639 DOI: 10.1021/jp962146j

Persistent Silylated Phosphoranyl Radicals. Application to Dynamic Nuclear Polarization S. Marque, Y. Berchadsky, P. Bertrand, A. Fournel, and P. TordoK. Lang, M. Moussavi, and E. Belorizky pp 5640–5645 DOI: 10.1021/jp971154c

Thermal Decomposition Studies on Ammonium Dinitramide (ADN) and 15N and 2H Isotopomers J. C. Oxley, J. L. Smith, W. Zheng, E. Rogers, and M. D. Coburn pp 5646–5652 DOI: 10.1021/jp9625063

Ammonium Dinitramide:  Kinetics and Mechanism of Thermal Decomposition Sergey Vyazovkin and Charles A. Wight pp 5653–5658 DOI: 10.1021/jp962547z

Investigation of the Photoreduction of Anthraquinonedisulfonic Acid by Triethylamine with Fourier Transform Electron Spin Resonance J. Säuberlich, O. Brede, and D. Beckert pp 5659–5665 DOI: 10.1021/jp970344k

Dynamic Analysis of Chemical Relaxation Effects:  A Study of Salicylate-Indicator Systems by a T-Jump Apparatus with Laser Monitoring R. Maggini, F. Secco, and M. Venturini pp 5666–5671 DOI: 10.1021/jp970872w

Chemical Reactivity of Sigma Singlet Oxygen O2(1Σg+) Marcus Bodesheim and Reinhard Schmidt pp 5672–5677 DOI: 10.1021/jp971253q

Electrostatic Potential as a Harbinger of Cation Coordination:  CF3SO3- Ion as a Model Example Shridhar P. Gejji, C. H. Suresh, Libero J. Bartolotti, and Shridhar R. Gadre pp 5678–5686 DOI: 10.1021/jp9637441

Chemical Potential Equalization Principle:  Direct Approach from Density Functional Theory Peter Itskowitz and Max L. Berkowitz pp 5687–5691 DOI: 10.1021/jp963962u

Structural Effects on the Direction of Charge Transfer in C60···X2 (X = I, Br) Kyeong Ae Yee, Kyoung Ran Han, Chang-Hong Kim, and Chong-Hong Pyun pp 5692–5695 DOI: 10.1021/jp9702006

MRD-CI Stationary Points, Dissociation Energies, and Conical-Intersection Potentials of the Four Lowest Doublet States of NH2 Raffaella Brandi, Erminia Leonardi, and Carlo Petrongolo pp 5696–5699 DOI: 10.1021/jp970390k

Stereodynamics of N-Allyl-N-methyl-2-aminopropane. 1H and 13C{1H} DNMR Studies. Molecular Mechanics Calculations Jay H. Brown and C. Hackett Bushweller pp 5700–5706 DOI: 10.1021/jp970449n

Structure, Spectra, and Reaction Energies of the Aluminum−Phosphorus Rings (HAl−PH)2 and (H2Al−PH2)2 and the (HAl−PH)4 Cluster Randall D. DavyHenry F. Schaefer, III pp 5707–5711 DOI: 10.1021/jp9705535

Energy Component Analysis of the Pseudo-Jahn−Teller Effect in the Ground and Electronically Excited States of the Cyclic Conjugated Hydrocarbons:  Cyclobutadiene, Benzene, and Cyclooctatetraene Shiro KosekiAzumao Toyota pp 5712–5718 DOI: 10.1021/jp970615r

Calculation of the Molecular Ordering Parameters of (±)-3-Butyn-2-ol Dissolved in an Organic Solution of Poly(γ-benzyl-l-glutamate) Philippe Lesot, Denis Merlet, and Jacques CourtieuJames W. EmsleyTapio T. Rantala and Jukka Jokisaari pp 5719–5724 DOI: 10.1021/jp9709262

Issue 32

Secondary Interactions and Bond Critical Points in Ionic Crystals Yuriy A. Abramov pp 5725–5728 DOI: 10.1021/jp971000x

Relaxation of Inhomogeneous Spectral Band Width of Dye Molecules in Polar Solvents Studied by Time-Resolved Hole and Fluorescence Spectroscopy Katsura Nishiyama and Tadashi Okada pp 5729–5735 DOI: 10.1021/jp961972p

Photofragmentation of OClO Clusters in a Supersonic Jet at 360 and 275 nm Kathrin Fenner, Alan Furlan, and J. Robert Huber pp 5736–5741 DOI: 10.1021/jp9710289

Laser-Induced Decomposition and Ablation Dynamics Studied by Nanosecond Interferometry. 1. A Triazenopolymer Film H. Furutani, H. Fukumura, H. Masuhara, T. Lippert, and A. Yabe pp 5742–5747 DOI: 10.1021/jp971081x

Vibrational Analysis of P4O6 and P4O10 Richard C. Mowrey and Bradley A. WilliamsCharles H. Douglass pp 5748–5752 DOI: 10.1021/jp971072o

High-Pressure Tuning of One- and Two-Photon-Induced Fluorescence of an Organic Crystal NDPB Z. A. Dreger, G. Yang, J. O. White, and H. G. Drickamer pp 5753–5757 DOI: 10.1021/jp971435k

Kinetics of the OH + CH3CF2Cl Reaction over an Extended Temperature Range Tunchen D. FangPhilip H. Taylor and Barry DellingerChris J. Ehlers and Rajiv J. Berry pp 5758–5764 DOI: 10.1021/jp964095w

Multiple-Well Isomerization Diffusion Equation Solutions with a Shift and Invert Lanczos Algorithm Kevin E. GatesStruan H. RobertsonSean C. SmithMichael J. Pilling and Martin S. BeasleyKristyn J. Maschhoff pp 5765–5769 DOI: 10.1021/jp970481h

Kinetic Studies on the Reactions of Hydroxyl Radicals with Diethers and Hydroxyethers Edward Porter, John Wenger, Jack Treacy, and Howard SidebottomAbdelwahid Mellouki, Sophie Téton, and Georges LeBras pp 5770–5775 DOI: 10.1021/jp971254i

Infrared Absorption Probing of the Cl + C3H6 Reaction:  Rate Coefficients for HCl Production between 290 and 800 K Jeffrey S. Pilgrim and Craig A. Taatjes pp 5776–5782 DOI: 10.1021/jp971405h

Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds Thomas R. Cundari and Philip D. Raby pp 5783–5788 DOI: 10.1021/jp963952t Supporting Info

Planar and Nonplanar Conformations of (meso-Tetraphenylporphinato)nickel(II) in Solution As Inferred from Solution and Solid-State Raman Spectroscopy Walter Jentzen, Esko Unger, Xing-Zhi Song, Song-Ling Jia, Ilona Turowska-Tyrk, Reinhard Schweitzer-Stenner, Wolfgang Dreybrodt, W. Robert Scheidt, and John A. Shelnutt pp 5789–5798 DOI: 10.1021/jp970496f

Structures and Properties of Ubiquinone-1 and Its Radical Anion from Hybrid Hartree−Fock/Density Functional Studies1 Scott E. Boesch and Ralph A. Wheeler pp 5799–5804 DOI: 10.1021/jp9705840 Supporting Info

Stationary Points on the Ground-State Potential Energy Surface of Dimethyldiazene. Isomerization and Decomposition in Competition Imrich Vrábel, Stanislav Biskupi, and Andrej Staško pp 5805–5812 DOI: 10.1021/jp970702j Supporting Info

On the Possibility of a Pseudo Atomic Ground State for CrF2:  Ab-Initio and Crystal Field Calculations Including Spin−Orbit Coupling Carl Ribbing, Birgit Dumez, Arnout Ceulemans, and Kristine Pierloot pp 5813–5817 DOI: 10.1021/jp9708409

DV-Xα Study of Electronic Spectra for MoS42- and [(NC)CuS2MoS2]2- Anions Qiang Miao, Hirohiko Adachi, Isao Tanaka, and Xin-Quan Xin pp 5818–5823 DOI: 10.1021/jp971097n

Issue 33

A Model for the Intermolecular Interactions of the Hydrogen Bond That Incorporates Its Spectroscopic Properties Weili Qian and Samuel Krimm pp 5825–5827 DOI: 10.1021/jp9715686

Stochastic Simulation of the Electron Radiolysis of Water and Aqueous Solutions Simon M. Pimblott and Jay A. LaVerne pp 5828–5838 DOI: 10.1021/jp970637d

Intermolecular Excited State Double Proton Transfer in Dipyridocarbazole:Alcohol Complexes Jerzy Herbich, Jacek Dobkowski, Randolph P. Thummel, Vidyadhar Hegde, and Jacek Waluk pp 5839–5845 DOI: 10.1021/jp970885+

Reaction Dynamics of C(3P) with Chloroform J.-H. Choi, M. R. Scholefield, D. Kolosov, and H. Reisler pp 5846–5851 DOI: 10.1021/jp970999l

Rotation of Aromatic Solutes in Supercritical CO2:  Are Rotation Times Anomalously Slow in the Near Critical Regime? M. P. Heitz and M. Maroncelli pp 5852–5868 DOI: 10.1021/jp971096v

X- and W-Band Time-Resolved Electron Paramagnetic Resonance Studies on Radical-Excited Triplet Pairs between Metalloporphyrins and Axial-Ligating Nitroxide Radicals Jun-ichi Fujisawa, Kazuyuki Ishii, Yasunori Ohba, and Seigo YamauchiMichael Fuhs and Klaus Möbius pp 5869–5876 DOI: 10.1021/jp971147o

Inelastic Neutron Scattering Study of Hydrogen-Bonded Solid Formamide at 15 K Cheok N. Tam, Petr Bour, Juergen Eckert, and Frans R. Trouw pp 5877–5884 DOI: 10.1021/jp970122m

Energetics and Structure of Complexes of Al+ with Small Organic Molecules in the Gas Phase F. Bouchard, V. Brenner, C. Carra, J. W. Hepburn, G. K. Koyanagi, T. B. McMahon, G. Ohanessian, and M. Peschke pp 5885–5894 DOI: 10.1021/jp9703465

A 31P NMR Study of Solid Compounds MxP2O7 Stephan Dusold, Jörg Kümmerlen, and Angelika Sebald pp 5895–5900 DOI: 10.1021/jp971142r

Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde Steve Scheiner, Tapas Kar, and Martin Čuma pp 5901–5909 DOI: 10.1021/jp9713874

Three-Dimensional Structure in Water−Methanol Mixtures A. LaaksonenP. G. Kusalik and I. M. Svishchev pp 5910–5918 DOI: 10.1021/jp970673c

Ab Initio Determination of the Force Field of Dichloromethane, Verified by Gas-Phase Infrared Frequencies and Intensities and Applied to a Combined Electron Diffraction and Microwave Investigation of Geometry Y. Wang, J. Tremmel, J. De Smedt, C. Van Alsenoy, and H. J. GeiseB. Van der Veken pp 5919–5925 DOI: 10.1021/jp9707192

Structure Optimization Combining Soft-Core Interaction Functions, the Diffusion Equation Method, and Molecular Dynamics Thomas Huber, Andrew E. Torda, and Wilfred F. van Gunsteren pp 5926–5930 DOI: 10.1021/jp9708916

Reactions between Guanidine and Cu+ in the Gas Phase. An Experimental and Theoretical Study A. Luna, B. Amekraz, J.-P. Morizur, and J. TortajadaO. Mó and M. Yáñez pp 5931–5941 DOI: 10.1021/jp9710300

Theoretical Studies on the Conformational Equilibria of the γ-Hydroxybutyric Acid in the Gas Phase and in Solution Peter I. Nagy, Michaela Flock, and Michael Ramek pp 5942–5948 DOI: 10.1021/jp9710648 Supporting Info

Molecular Dynamics Study of the Conformational Properties of Branched Alkanes Maija Lahtela and Tapani A. PakkanenFredrik Nissfolk pp 5949–5952 DOI: 10.1021/jp971228k

Molecular and Electronic Structures of TiXH6+ (X = B, Al, Ga) Compounds América García, Jose M. Mercero, and Jesus M. Ugalde pp 5953–5957 DOI: 10.1021/jp9712720 Supporting Info

Effect of Methyl Substitution on the Thermochemistry of Ketene Christiane Aubry and John L. HolmesJohan K. Terlouw pp 5958–5961 DOI: 10.1021/jp971290h

Valence Bond and Molecular Orbital Descriptions of the Three-Electron Bond Richard D. Harcourt p 5962 DOI: 10.1021/jp9719467

Issue 34

Autoionization-Detected Infrared Spectroscopy of Molecular Ions Asuka Fujii, Atsushi Iwasaki, Takayuki Ebata, and Naohiko Mikami pp 5963–5965 DOI: 10.1021/jp971592j

A Two-Dimensional EPR Nutation Study on Excited Multiplet States of Fullerene Linked to a Nitroxide Radical Norikazu Mizuochi, Yasunori Ohba, and Seigo Yamauchi pp 5966–5968 DOI: 10.1021/jp971569y

Translational Activation of the SN2 Nucleophilic Displacement Reactions Cl- + CH3Cl (CD3Cl) → ClCH3 (ClCD3) + Cl-:  A Guided Ion Beam Study Vincent F. DeTuri, Paul A. Hintz, and Kent M. Ervin pp 5969–5986 DOI: 10.1021/jp971452+

Far Infrared Spectrum, ab Initio Calculations, and Conformational Analysis of 1-Pentyne Stephen Bell, Gamil A. Guirgis, Yin Li, and James R. Durig pp 5987–5996 DOI: 10.1021/jp970163i

Conformational Properties of Nickel(II) meso-Tetraphenylporphyrin in Solution. Raman Dispersion Spectroscopy Reveals the Symmetry of Distortions for a Nonplanar Conformer Esko Unger, Wolfgang Dreybrodt, and Reinhard Schweitzer-Stenner pp 5997–6007 DOI: 10.1021/jp970606i

Generation and 355 nm Laser Photodissociation of Nitrous Acid (HONO) and HONO−Water Clusters C. L. Ning and J. Pfab pp 6008–6014 DOI: 10.1021/jp9711712

Ab Initio Energetic Calculations of Elementary Reactions Relevant to Low-Temperature Silane Oxidation by Gaussian-2 Theory Shigeo Kondo, Kazuaki Tokuhashi, Hidekazu Nagai, Akifumi Takahashi, Masahiro Kaise, and Masaaki SugieMutsumi Aoyagi, Koichi Mogi, and Satoshi Minamino pp 6015–6022 DOI: 10.1021/jp970313p

Observing Unimolecular Dissociation of Metastable Ions in FT-ICR:  A Novel Application of the Continuous Ejection Technique Chuan-Yuan Lin, Quan Chen, Huiping Chen, and Ben S. Freiser pp 6023–6029 DOI: 10.1021/jp970446a

Temperature Coefficients of Rates of Ethyl Radical Reactions with HBr and Br in the 228−368 K Temperature Range at Millitorr Pressures Otto Dobis and Sidney W. Benson pp 6030–6042 DOI: 10.1021/jp970822r

Experimental and Theoretical Studies of the Unimolecular Decomposition of Nitrosobenzene:  High-Pressure Rate Constants and the C−N Bond Strength J. Park, I. V. Dyakov, A. M. Mebel, and M. C. Lin pp 6043–6047 DOI: 10.1021/jp9712258

Basin-Boundary Crossing Transitions in the Bistable Belousov−Zhabotinsky Reaction F. Ali, P. Strizhak, and M. Menzinger pp 6048–6053 DOI: 10.1021/jp971475o

Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces I. Baccarelli, F. A. Gianturco, and F. Schneider pp 6054–6062 DOI: 10.1021/jp9633207

Theoretical Investigations on Heterogeneous Ziegler−Natta Catalyst Supports:  Stability of the Electron Donors at Different Coordination Sites of MgCl2 Eini Puhakka, Tuula T. Pakkanen, and Tapani A. Pakkanen pp 6063–6068 DOI: 10.1021/jp963437v

Mechanism of the Vanadium Oxide-Catalyzed Selective Reduction of NO by NH3. A Quantum Chemical Modeling F. Gilardoni, J. Weber, and A. Baiker pp 6069–6076 DOI: 10.1021/jp9701606

Theoretical Study of the Reaction CH(X2Π) + NO(X2Π). I. Determination of Some Reaction Paths in the Lowest Triplet Potential Energy Surface N. Marchand, P. Jimeno, J. C. Rayez, and D. Liotard pp 6077–6091 DOI: 10.1021/jp970203i

Nature of the Transition Structure for Alkene Epoxidation by Peroxyformic Acid, Dioxirane, and Dimethyldioxirane:  A Comparison of B3LYP Density Functional Theory with Higher Computational Levels Robert D. Bach, Mikhail N. Glukhovtsev, Carlos Gonzalez, Manuel Marquez, Carlos M. Estévez, Anwar G. Baboul, and H. Bernhard Schlegel pp 6092–6100 DOI: 10.1021/jp970378s

Theoretical Investigation of Electronic Structure and Nuclear Quadrupole Interactions in Cocaine Free Base Ranjit Pati and T. P. DasN. SahooS. N. Ray pp 6101–6106 DOI: 10.1021/jp9706588

Intramolecular Hydrogen Bonding, Gauche Interactions, and Thermodynamic Functions of 1,2-Ethanediamine, 1,2-Ethanediol, and 2-Aminoethanol:  A Global Conformational Analysis Y.-P. Chang and T.-M. SuT.-W. Li and Ito Chao pp 6107–6117 DOI: 10.1021/jp971022j Supporting Info

Self-Aggregation of Cationic Porphyrins in Water. Can π−π Stacking Interaction Overcome Electrostatic Repulsive Force? Koji Kano, Hideo Minamizono, Takashi Kitae, and Shigeru Negi pp 6118–6124 DOI: 10.1021/jp9710446

Theoretical Study of Cation/Ether Complexes:  The Alkali Metals and Dimethyl Ether Susan E. Hill, Eric D. Glendening, and David Feller pp 6125–6131 DOI: 10.1021/jp971124+

Issue 35

Using Vector Correlation To Probe the Influence of Vibrational State Selection on the Photodissociation Dynamics of HN3 Rhett James Barnes, Adam Gross, Michael Lock, and Amitabha Sinha pp 6133–6137 DOI: 10.1021/jp963440e

Oscillatory Fluorescence Decay of an Electron Donor−Acceptor Complex Igor V. Rubtsov and Keitaro Yoshihara pp 6138–6140 DOI: 10.1021/jp971440o

Effect of Substitution on the Photoinduced Intramolecular Proton Transfer in Salicylic Acid F. Lahmani and A. Zehnacker-Rentien pp 6141–6147 DOI: 10.1021/jp9712516

Collision-Induced Dissociation of Cesium Iodide Cluster Ions. Scattering Angular Distribution and Excitation Mechanism Young Jin Lee and Myung Soo Kim pp 6148–6157 DOI: 10.1021/jp9640944

Electron Transfer Rates in Bridged Molecular Systems:  A Phenomenological Approach to Relaxation William B. Davis, Michael R. Wasielewski, and Mark A. RatnerVladimiro MujicaAbraham Nitzan pp 6158–6164 DOI: 10.1021/jp970909c

The H + D2 → HD + D Reaction. Quasiclassical Trajectory Study of Cross Sections, Rate Constants, and Kinetic Isotope Effect F. J. Aoiz, L. Bañares, V. J. Herrero, V. Sáez Rábanos, and I. Tanarro pp 6165–6176 DOI: 10.1021/jp971368u

Matrix Effects on Spin−Lattice Relaxation in the Triplet State of Tryptophan Jie Q. Wu, Andrzej Ozarowski, and August H. Maki pp 6177–6183 DOI: 10.1021/jp971455m

Penning Ionization of Cyclic Ethers by Collision with He*(23S) Metastable Atoms Masayo Yamauchi, Hideo Yamakado, and Koichi Ohno pp 6184–6194 DOI: 10.1021/jp963980b

Excited States and Reduced and Oxidized Forms of C76(D2) and C78(C2v‘) Dirk M. Guldi, Di Liu, and Prashant V. Kamat pp 6195–6201 DOI: 10.1021/jp971190b

Phthalonaphthalocyanines:  New Far-Red Dyes for Spectral Hole Burning Indrek Renge, Heinz Wolleb, Heinz Spahni, and Urs P. Wild pp 6202–6213 DOI: 10.1021/jp971586n

Antimony and Bismuth Oxide Clusters:  Growth and Decomposition of New Magic Number Clusters M. R. France, J. W. Buchanan, J. C. Robinson, S. H. Pullins, J. L. Tucker, R. B. King, and M. A. Duncan pp 6214–6221 DOI: 10.1021/jp971668b

Rotational Coherence Measurements and Structure Calculations of Hydrogen-Bonded Complexes of Perylene with Water and Alcohols Peter M. Andrews, Brian A. Pryor, Mitchell B. Berger, Phillip M. Palmer, and Michael R. Topp pp 6222–6232 DOI: 10.1021/jp9716748

Temperature Dependence of Hydrogen Atom Reaction with Nitrate and Nitrite Species in Aqueous Solution Stephen P. MezykDavid M. Bartels pp 6233–6237 DOI: 10.1021/jp970934i

High-Temperature Oxidation of Fullerene C60 by Oxygen Atoms T. Sommer and P. Roth pp 6238–6242 DOI: 10.1021/jp971224f

A Comprehensive Study of the Reaction NH2 + NO → Products:  Reaction Rate Coefficients, Product Branching Fractions, and ab Initio Calculations M. Wolf, D. L. Yang, and J. L. Durant pp 6243–6251 DOI: 10.1021/jp9713165

Effects of Sequential Ligation of Molybdenum Cation by Chalcogenides on Electronic Structure and Gas-Phase Reactivity Ilona Kretzschmar, Andreas Fiedler, Jeremy N. Harvey, Detlef Schröder, and Helmut Schwarz pp 6252–6264 DOI: 10.1021/jp971941+

Broken-Symmetry and Approximate Spin-Projected Potential Energy Curves for Bimetallic Systems:  A Density Functional Study of M2Cl9, M = CrIII, MoIII, WIII, and ReIV John E. McGrady, Robert Stranger, and Timothy Lovell pp 6265–6272 DOI: 10.1021/jp9625568

Density Functional Study of Geometry and Vibrational Spectra for the Isoelectronic and Cr(CO)6 Molecules Kenneth G. Spears pp 6273–6279 DOI: 10.1021/jp963964e

Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HCl Kirk A. PetersonThom H. Dunning, Jr. pp 6280–6292 DOI: 10.1021/jp970676p

Transferability of the cis- and trans-Dichloroethylene Atomic Polar Tensors João Bosco P. da Silva and Mozart N. RamosElisabete Suto and Roy E. Bruns pp 6293–6298 DOI: 10.1021/jp970939f

Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics Anan Tongraar, Klaus R. Liedl, and Bernd M. Rode pp 6299–6309 DOI: 10.1021/jp970963t

Comparison between CASPT2 and DFT in the Study of Ni(C2H4)2 Complexes Fernando Bernardi, Andrea Bottoni, Michele Calcinari, and Ivan RossiMichael A. Robb pp 6310–6314 DOI: 10.1021/jp970998t

Atom−Bond Electronegativity Equalization Method. 1. Calculation of the Charge Distribution in Large Molecules Zhong-Zhi Yang and Chang-Sheng Wang pp 6315–6321 DOI: 10.1021/jp9711048

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory:  Camphor and Fenchone F. J. Devlin and P. J. StephensJ. R. Cheeseman and M. J. Frisch pp 6322–6333 DOI: 10.1021/jp9712359

Hybrid Density Functional Study of the p-Benzosemiquinone Anion Radical:  The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings Patrick J. O'Malley pp 6334–6338 DOI: 10.1021/jp971238l

Issue 36

Y. T. Lee pp 6339–6340 DOI: 10.1021/jp971954n

The Odyssey of Yuan Tseh Lee:  “Should Be All Right” Dudley Herschbach pp 6341–6344 DOI: 10.1021/jp971673f

Biographical Notes p 6345 DOI: 10.1021/jp9734888

Colleagues of Y. T. Lee p 6346 DOI: 10.1021/jp9705582

Bibliography%H. Chen, K. Pan, and Y. T. Lee, “Separation of Strontium from Barium Ions by Paperelectrochromatography,” J. Chin. Chem. Soc. Series II 6, 47 (1959).%H. Hamaguchi, H. Cheng, and Y. T. Lee, “Study of the Radioactivity of Hokutolite,” J. Chin. Chem. Soc. II 9, 1 (1962).%Y. T. Lee and B. H. Mahan, “Photosensitized Ionization of Alkali Metal Vapors,” J. Chem. Phys. 42, 2893−2896 (1965).%Y. T. Lee and B. H. Mahan, “Mobilities of Cesium and Rubidium Ion in Their Parent Vapors,” J. Chem. Phys. 43, 2016−2019 (1965).%W. R. Gentry, E. A. Gislason, Y. T. Lee, C. W. Tsao, and B. H. Mahan, “Product Energy and Angular Distributions from the Reaction of N2+ with Isotopic Hydrogen Molecules,” Discuss. Faraday Soc. 44, 137−145 (1967).%W. R. Gentry, Y. T. Lee, and B. H. Mahan, “Charge Transfer between Positive Alkali Ions and Atoms,” J. Chem. Phys. 49, 1758−1762 (1968).%Y. T. Lee, J. D. McDonald, P. R. LeBreton, and D. R. Herschbach, “Molecular Beam Kinetics:  Evidence for Short-Range Attraction in Halogen Atom-Molecule Exchange Reactions,” J. Chem. Phys. 49, 2447−2448 (1968).%Y. T. Lee, P. R. LeBreton, J. D. McDonald, and D. R. Herschbach, “Molecular Beam Kinetics:  Evidence for Preferred Geometry in Interhalogen Exchange Reactions,” J. Chem. Phys. 51, 455−456 (1969).%Y. T. Lee, J. D. McDonald, P. R. LeBreton, and D. R. Herschbach, “Molecular Beam Reactive Scattering Apparatus with Electron Bombardment Detector,” Rev. Sci. Instrum. 40, 1402−1408 (1969).%C.-H. Wong, T.-Y. Lee, and Y. T. Lee, “The Crystal Structure of Tris(cyclopentadienyl)Samarium(III), Acta Crystallogr. B25, 2580−2587 (1969).%P. E. Sisk pp 6347–6357 DOI: 10.1021/jp9706386

Quantum Mechanical Pressure-Dependent Reaction and Recombination Rates for O + OH → H + O2, HO2 Timothy C. Germann and William H. Miller pp 6358–6367 DOI: 10.1021/jp9703622

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 2. Transformation Properties and Hamiltonian for Tetraatomic Systems Aron Kuppermann pp 6368–6383 DOI: 10.1021/jp9708207

A New Perspective on Isomerization Dynamics Illustrated by HCN → HNC Joel M. Bowman and Bela Gazdy pp 6384–6388 DOI: 10.1021/jp970410i

Molecular Collision Dynamics on Several Electronic States T. J. MartínezM. Ben-NunR. D. Levine pp 6389–6402 DOI: 10.1021/jp970842t

Ab Initio Simulation of Molecular Beam Experiments for the F + H2 → HF + H Reaction F. J. Aoiz, L. Bañares, and B. Martínez-HayaJ. F. Castillo and D. E. ManolopoulosK. Stark and H.-J. Werner pp 6403–6414 DOI: 10.1021/jp970695z

Experimental Absolute Cross-Sections for the Reaction F + D2 at Collision Energies 90−240 meV M. Faubel, B. Martínez-Haya, L. Y. Rusin, U. Tappe, and J. P. Toennies pp 6415–6428 DOI: 10.1021/jp970436+

Angular Dependence for ν‘, j‘-Resolved States in F + H2 → HF(ν‘, j‘) + H Reactive Scattering Using a New Atomic Fluorine Beam Source Gamini Dharmasena, Kyle Copeland, Joel H. Young, Rosemary A. Lasell, Timothy R. Phillips, Gregory A. Parker, and Mark Keil pp 6429–6440 DOI: 10.1021/jp970918l

Absolute Integral and Differential Cross Sections for the Reactive Scattering of H- + D2 and D- + H2 E. Haufler, S. Schlemmer, and D. Gerlich pp 6441–6447 DOI: 10.1021/jp9707246

Excitation Function and Reaction Threshold Studies of Isotope Exchange Reactions:  H + D2 → D + HD and H + D2O → D + HOD Richard A. Brownsword, Matthias Hillenkamp, Thomas Laurent, Hans-Robert Volpp, and Jürgen WolfrumRajesh K. VatsaHee-Soo Yoo pp 6448–6454 DOI: 10.1021/jp970816v

A Crossed Molecular Beam Study of the Reaction O(1D) + HI → IO + H Michele Alagia, Nadia Balucani, Piergiorgio Casavecchia, and Gian Gualberto Volpi pp 6455–6462 DOI: 10.1021/jp970697j

Parity-Resolved State-to-State Cross Sections for Inelastic Scattering of NO X 2Π1/2 (v = 20, J = 0.5, e/f) from He:  A Comparison between Crossed Molecular Beams Experiments and ab Initio Theory Marcel Drabbels and Alec M. WodtkeMoonbong Yang and Millard H. Alexander pp 6463–6474 DOI: 10.1021/jp963898g

Vibrational State-Resolved Study of the O- + D2 Reaction:  Low-Energy Dynamics from 0.25 to 0.37 eV M. A. Carpenter and J. M. Farrar pp 6475–6484 DOI: 10.1021/jp9704574

Crossed Molecular Beam Study of the Reaction Cl + O3 Jingsong Zhang and Yuan T. Lee pp 6485–6495 DOI: 10.1021/jp970859b

State-to-State Dynamics of the H + CDCl3(v1‘‘=1) → HD(v‘,j‘) + CCl3 Reaction Dominick V. Lanzisera and James J. Valentini pp 6496–6503 DOI: 10.1021/jp970917t

Dynamics of the C2H2+ + ND3 Reaction:  A Vibrational-Mode-Selective Scattering Study Jun Qian, Hungshin Fu, and Scott L. Anderson pp 6504–6512 DOI: 10.1021/jp970722l

Dissociation of CH3SH+ by Collisional Activation:  Evidence of Nonstatistical Behavior P. T. Fenn, Y.-J. Chen, S. Stimson, and C. Y. Ng pp 6513–6522 DOI: 10.1021/jp970721t

Production, Characterization, and Scattering of a Beam of Sulfur Monoxide Radicals:  The SO−Noble Gas Interactions Vincenzo Aquilanti, Daniela Ascenzi, Elisabetta Braca, David Cappelletti, Giorgio Liuti, Emilio Luzzatti, and Fernando Pirani pp 6523–6527 DOI: 10.1021/jp970817n

Differential Scattering Cross Sections for HeCl2, NeCl2, and ArCl2:  Multiproperty Fits of the Potential Energy Surfaces Andreas Rohrbacher and Kenneth C. JandaLaura Beneventi, Piergiorgio Casavecchia, and Gian Gualberto Volpi pp 6528–6537 DOI: 10.1021/jp970738b

Reactions of Sodium Clusters with Oxygen Molecules L. Bewig, U. Buck, S. Rakowsky, M. Reymann, and C. Steinbach pp 6538–6544 DOI: 10.1021/jp9707854

Multidimensional Energy Barrier Surface Study for the Dissociative Adsorption of H2 Impinging on a Si(111)(1×1) Surface:  First-Principles Calculations B. R. Wu, C. Cheng, and S.-L. Lee pp 6545–6548 DOI: 10.1021/jp970369j

Inelastic Scattering Dynamics of Hyperthermal Fluorine Atoms on a Fluorinated Silicon Surface Timothy K. MintonKonstantinos P. Giapis and Teresa Moore pp 6549–6555 DOI: 10.1021/jp970767m

Effects of Thermal Roughening on the Angular Distributions of Trapping and Scattering in Gas−Liquid Collisions Mackenzie E. King, Kathleen M. Fiehrer, and Gilbert M. NathansonTimothy K. Minton pp 6556–6561 DOI: 10.1021/jp970761x

Photofragment Translational Spectroscopy of ICl at 304 nm Kwang-Woo Jung, Temer S. Ahmadi, and Mostafa A. El-Sayed pp 6562–6567 DOI: 10.1021/jp970837p

How a Transition State Tightens:  The Singlet Photodissociation of Ketene as a Test Case Elisabeth A. Wade, Axel Mellinger, Melonie A. Hall, and C. Bradley Moore pp 6568–6576 DOI: 10.1021/jp9707652

Stability and Dissociation Dynamics of the Low-Lying Excited States of Ozone M. C. Garner, K. A. Hanold, M. Sowa Resat, and R. E. Continetti pp 6577–6582 DOI: 10.1021/jp9703519

Photodissociation spectroscopy and dynamics of CH3O and CD3O David L. Osborn, David J. Leahy, and Daniel M. Neumark pp 6583–6592 DOI: 10.1021/jp970696r

Photodissociation Dynamics of C2H2, C2D2, and C2HD at 121.6 nm Jeng-Han WangYen-Tsung Hsu, and Kopin Liu pp 6593–6602 DOI: 10.1021/jp970536f

Photodissociation of Acrylic Acid at 193 nm D. C. Kitchen, N. R. Forde, and L. J. Butler pp 6603–6610 DOI: 10.1021/jp9700241

The 193 nm Photodissociation of 1,1- and 1,2-Difluoroethylene B. A. Balko, J. Zhang, and Y. T. Lee pp 6611–6618 DOI: 10.1021/jp970846y

Photoinduced Near Ultraviolet Three Body Decay of Phosgene Christof Maul, Tobias Haas, and Karl-Heinz Gericke pp 6619–6632 DOI: 10.1021/jp970741v

Photodissociation of Oxalyl Chloride at 193 nm Probed via Synchrotron Radiation Naoki Hemmi and Arthur G. Suits pp 6633–6637 DOI: 10.1021/jp970786w

Using ab Initio MO Calculations To Understand the Photodissociation Dynamics of CH2CCH2 and CH2C2 W. M. Jackson, A. M. Mebel, S. H. Lin, and Y. T. Lee pp 6638–6646 DOI: 10.1021/jp970597d

Photodissociation Dynamics of 1-Bromo-1-chloro-2,2,2-trifluoroethane at 157 nm Atsushi Yokoyama, Keiichi Yokoyama, and Toshiyuki Takayanagi pp 6647–6652 DOI: 10.1021/jp970601l

Detection of O(1D) Produced in the Photodissociation of O2 in the Schumann−Runge Continuum J. B. Nee and P. C. Lee pp 6653–6657 DOI: 10.1021/jp970439m

Photodissociation of ClONO2:  1. Atomic Resonance Fluorescence Measurements of Product Quantum Yields Leah Goldfarb, Anne-Marie Schmoltner, Mary K. Gilles, James B. Burkholder, and A. R. Ravishankara pp 6658–6666 DOI: 10.1021/jp970818f

Photodissociation of ClONO2:  2. Time-Resolved Absorption Studies of Product Quantum Yields R. J. Yokelson, James B. Burkholder, R. W. Fox, and A. R. Ravishankara pp 6667–6678 DOI: 10.1021/jp9708198

Photochemistry of Adsorbed Molecules. 19. Photodissociation of CH3I on LiF(001) and NaCl(001) at 248 nm:  REMPI Probing of CH3 J. C. Polanyi, N. S.-K. Sze, and J.-X. Wang pp 6679–6687 DOI: 10.1021/jp970965d

Femtosecond Dynamics of Linear Ag3 Doo Wan Boo, Yasushi Ozaki, Lars H. Andersen, and W. C. Lineberger pp 6688–6696 DOI: 10.1021/jp9711353

Detection of Ar−HI by (2+1) REMPI Toshinori Suzuki, Hideki Katayanagi, and Michael C. Heaven pp 6697–6701 DOI: 10.1021/jp970784b

Reassignment of the 11 537 cm-1 Band of Hydrogen Fluoride Dimer and Observation of the Intermolecular Combination Mode 3ν1 + ν4 Cheng-Chi Chuang, Susy N. Tsang, and William KlempererHuan-Cheng Chang pp 6702–6708 DOI: 10.1021/jp970858j

C1Σ+ State of 7LiH Wei-Chou Lin, Jye-Jong Chen, and Wei-Tzou Luh pp 6709–6711 DOI: 10.1021/jp9704170

Extension of the (B2 −X2 ) System of 14N2+ and 15N2+ K. Boudjarane and Jow-Tsong ShyM. Larzillière pp 6712–6716 DOI: 10.1021/jp970335b

Photoselection and the Appearance of Franck−Condon-Forbidden Thresholds in the ZEKE Spectrum of NO2 Hiroshi Matsui, Jane M. Behm, and Edward R. Grant pp 6717–6722 DOI: 10.1021/jp970556h

Using Pump−Probe Fluorescence Depletion To Study the Rotationally Resolved Spectra and the J-Dependent Predissociation Rate of CS2 Huei Tarng Liou, Yih Chung Chang, Kuang Lang Huang, and Wei Cherng Lin pp 6723–6727 DOI: 10.1021/jp970361+

Efficiency of High-n Rydberg-State Stabilization in Pulsed-Field Ionization Zero-Kinetic-Energy Photoelectron Spectroscopy J. D. D. Martin and J. W. HepburnC. Alcaraz pp 6728–6735 DOI: 10.1021/jp970797p

Zero Kinetic Energy (ZEKE) Photoelectron Study of Fluorobenzene−Argon van der Waals Complexes Hidenori Shinohara, Shin-ichiro Sato, and Katsumi Kimura pp 6736–6740 DOI: 10.1021/jp970698b

Deperturbation Analysis of the [18.5]1-X0+ System and the Electronic Structure of ReN:  A Laser Induced and Dispersed Fluorescence Study Jianying Cao, Walter J. Balfour, and Charles X. W. Qian pp 6741–6745 DOI: 10.1021/jp9707394

Ab Initio Calculation of the Rotational Spectrum of CH5+ and CD5+ Allan L. L. East, M. Kolbuszewski, and P. R. Bunker pp 6746–6752 DOI: 10.1021/jp9704628

Protonation of Chlorine Nitrate and Nitric Acid:  Identification of Isomers by Vibrational Spectroscopy Jong-Ho Choi, Keith T. Kuwata, Yi-Bin Cao, Bernd-Michael Haas, and Mitchio Okumura pp 6753–6760 DOI: 10.1021/jp970762p

Role of Core Interactions and External Perturbations in the Autoionization of Xe Marc J. J. Vrakking pp 6761–6769 DOI: 10.1021/jp970756t

Cyano Adduct Anions of C70:  Electrospray Mass Spectrometric Studies George Khairallah and J. Barrie Peel pp 6770–6774 DOI: 10.1021/jp970635t

Molecular Beam Chemistry:  Formation of Benzene and Other Higher Hydrocarbons from Small Alkanes and Alkenes in a Catalytic Supersonic Nozzle Lina Shebaro, Sameer R. Bhalotra, and Dudley Herschbach pp 6775–6780 DOI: 10.1021/jp9709565

Theoretical Study on the Mechanism of the Dissociation of Benzene. The C5H3 + CH3 Product Channel A. M. Mebel, S. H. Lin, X. M. Yang, and Y. T. Lee pp 6781–6789 DOI: 10.1021/jp970596l

Ab Initio MO Study of the Unimolecular Decomposition of the Phenyl Radical L. K. Madden, L. V. Moskaleva, S. Kristyan, and M. C. Lin pp 6790–6797 DOI: 10.1021/jp970723d

A New Aspect for the Insertion of the 16-Electron Species (η5-C5H5)ML into Saturated Hydrocarbons. A (η5-C5H5)ML + CH4 (M = Rh, Ir; L = CO, SH2, PH3) Case Study Ming-Der Su and San-Yan Chu pp 6798–6806 DOI: 10.1021/jp970021o

Theoretical Studies of XONO2−H2O (X = Cl, H) Complexes Liming Ying and Xinsheng Zhao pp 6807–6812 DOI: 10.1021/jp970022g

Theoretical Study of the Cage Water Hexamer Structure Jonathon K. GregoryDavid C. Clary pp 6813–6819 DOI: 10.1021/jp9703871

Issue 37

Three-Dimensional Quantum Mechanical Treatment of the Reaction Ne + H2+ → NeH+ + H M. Gilibert, R. M. Blasco, M. Gonzalez, X. Gimenez, and A. AguilarI. Last and M. Baer pp 6821–6823 DOI: 10.1021/jp9711656

Mapping Electron Transfer Pathways in a Chromophore−Quencher Triad Joseph A. Treadway, Pingyun Chen, Todd J. Rutherford, F. Richard Keene, and Thomas J. Meyer pp 6824–6826 DOI: 10.1021/jp9716389

Photosensitive, Bubble-free, Bromate−1,4-Cyclohexanedione Oscillating Reactions. Illumination Control of Pattern Formation Krisztina Kurin-Csörgei, Anatol M. Zhabotinsky, Miklós Orbán, and Irving R. Epstein pp 6827–6829 DOI: 10.1021/jp970763h

Combination of Pressure and Temperature Dependent Measurements:  A Simple Access to Intrinsic Thermal Activation Energies W. Rettig, R. Fritz, and D. Braun pp 6830–6835 DOI: 10.1021/jp970167n

Amide Derivatives of DMABN:  A New Class of Dual Fluorescent Compounds D. Braun, W. Rettig, S. Delmond, J.-F. Létard, and R. Lapouyade pp 6836–6841 DOI: 10.1021/jp970168f

High Magnetic Field and Magnetic Isotope Effects on Lifetimes of Triplet Biradicals Consisting of Two Equivalent Benzophenone Ketyls Linked by Methylene Chains Yoshihisa Fujiwara, Takeshi Aoki, Takeharu Haino, Yoshimasa Fukazawa, and Yoshifumi TanimotoRyoichi Nakagaki and Osamu TakahiraMasaharu Okazaki pp 6842–6849 DOI: 10.1021/jp971033c

Photoinduced Generation of Long-Lived Proton Transfer States:  Photoinduced Proton Transfer from 2-(2‘,4‘-Dinitrobenzyl)pyridine to a Proton Cage, the [2.1.1] Cryptand K. Kuldová, A. Corval, and H. P. TrommsdorffJ. M. Lehn pp 6850–6854 DOI: 10.1021/jp971363x

Generation and Decay of Aryl Sulfinyl and Sulfenyl Radicals:  A Transient Absorption and Computational Study1 Alexander P. Darmanyan, Daniel D. Gregory, Yushen Guo, and William S. Jenks pp 6855–6863 DOI: 10.1021/jp971532d

Dielectric Properties of Aqueous NaCl Solutions at Microwave Frequencies K. Nörtemann, J. Hilland, and U. Kaatze pp 6864–6869 DOI: 10.1021/jp971623a

Vibrational State-Resolved Study of the O- + D2 Reaction:  Direct Dynamics from 0.47 to 1.20 eV M. A. Carpenter and J. M. Farrar pp 6870–6875 DOI: 10.1021/jp971828j

Optical and Thermal Electron Transfer Activation of Dioxygen by Viologen Dithiolene Metalates U. Ammon, C. Chiorboli, W. Dümler, G. Grampp, F. Scandola, and H. Kisch pp 6876–6882 DOI: 10.1021/jp971880f

Model-Independent Estimation of the Photokinetic Transfer Matrix from Matrix-Formatted Frequency-Domain Fluorescence Sharon L. Neal pp 6883–6889 DOI: 10.1021/jp9701707

Model-Independent Analysis of Pyrene Photokinetics in SDS Micelles Michele M. Villegas and Sharon L. Neal pp 6890–6896 DOI: 10.1021/jp970171z

Ab Initio Ionization and Excitation Spectra Involving IO(X2Π) and IO+(X3Σ-, a1Δ, b1Σ+) Parviz Hassanzadeh, Karl K. Irikura, and Russell D. Johnson, III pp 6897–6902 DOI: 10.1021/jp971007e

Optimization of Two-Dimensional Multiple-Quantum MAS NMR Experiments for I = 3/2 Nuclei on a Moderate-Field Spectrometer Minoru HanayaRobin K. Harris pp 6903–6910 DOI: 10.1021/jp971108c

Molecular Modeling of Combustion Kinetics. The Abstraction of Primary and Secondary Hydrogens by Hydroxyl Radical Wei-Ping Hu, Ivan Rossi, Jose C. Corchado, and Donald G. Truhlar pp 6911–6921 DOI: 10.1021/jp970188h Supporting Info

Crossed Molecular Beam Study of the Reaction Br + O3 Jingsong Zhang, Tzong-Tsong Miau, and Yuan T. Lee pp 6922–6930 DOI: 10.1021/jp970860a

Excited Singlet-State Yields in Hydrocarbon Liquids Exposed to X-rays R. A. Holroyd, J. M. Preses, and J. C. Hanson pp 6931–6935 DOI: 10.1021/jp971635w

Generalized Molecular Orbital Theory II Marc Couty and Michael B. Hall pp 6936–6944 DOI: 10.1021/jp963953l

Substituents Effect on the Electronic Properties of Aniline and Oligoanilines Mariana E. VaschettoBernardo A. Retamal pp 6945–6950 DOI: 10.1021/jp970029y

Acidity of Zeolites and Silanols:  Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model Systems S. Damoun, W. Langenaeker, and P. Geerlings pp 6951–6954 DOI: 10.1021/jp970776v

1A1, ã 3B1, à1B1, and  1A1 Electronic States of Timothy J. Van Huis, Yukio Yamaguchi, C. David Sherrill, and Henry F. Schaefer III pp 6955–6963 DOI: 10.1021/jp970980i

Theoretical Prediction of Vibrational Spectrum of N-Glycylglycine Hydrochloride:  An ab Initio Study D. Chakraborty and S. Manogaran pp 6964–6969 DOI: 10.1021/jp9710345 Supporting Info

Generation of Nitrile N-Sulfide (RCNS) Radical Cations and Neutrals via Ion−Molecule Reactions:  Tandem Mass Spectrometry and ab Initio MO Study Pascal Gerbaux, Yves Van Haverbeke, and Robert FlammangMing Wah Wong and Curt Wentrup pp 6970–6975 DOI: 10.1021/jp971170+

Numerical Determination of the Topological Properties of the Electronic Charge Density in Molecules and Solids Using Density Functional Theory Yosslen Aray, Jesús Rodríguez, and Juan Rivero pp 6976–6982 DOI: 10.1021/jp971325d

Asymmetrically Distorted Structure, Selective Bond Length Alternation, and Reactions of Radical Cations of Silacyclohexanes:  An ESR and ab-Initio MO Study Kenji Komaguchi and Masaru Shiotani pp 6983–6990 DOI: 10.1021/jp970958p

Simplified Models for Hardness Kernel and Calculations of Global Hardness Shubin Liu, Frank De Proft, and Robert G. Parr pp 6991–6997 DOI: 10.1021/jp971263r

AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines Javier Rodríguez, Damián Scherlis, Darío Estrin, Pedro F. Aramendía, and R. Martín Negri pp 6998–7006 DOI: 10.1021/jp9713569

Cation−Ether Complexes in the Gas Phase:  Bond Dissociation Energies of M+(dimethyl ether)x, x = 1−3, M+(1,2-dimethoxyethane)x, x = 1 and 2, and M+(12-crown-4) Where M = Rb and Cs Michelle B. More, Douglas Ray, and P. B. Armentrout pp 7007–7017 DOI: 10.1021/jp971642k

Theoretical Studies on the Gas-Phase Nucleophilic Ring Opening of 3,4-Epimino-, 3,4-Epoxy-, and 3,4-Epithio-1-butene Jin Kak Lee, Chang Kon Kim, Bon-Su Lee, and Ikchoon Lee p 7018 DOI: 10.1021/jp971802s

Issue 38

Room-Temperature Fluorescence Imaging and Spectroscopy of Single Molecules by Two-Photon Excitation Erik J. Sánchez, Lukas Novotny, Gary R. Holtom, and X. Sunney Xie pp 7019–7023 DOI: 10.1021/jp971915b

Time-Resolved CARS of the Vibron Line Shape of Crystalline Nitrogen at Low Temperature and High Pressure Bruce J. Baer and Eric L. Chronister pp 7024–7028 DOI: 10.1021/jp970237q

Relaxation Dynamics of Water and HCl Aqueous Solutions Measured by Time-Resolved Optical Kerr Effect Paolo Foggi, Marco Bellini, Dany P. Kien, Isabelle Vercuque, and Roberto Righini pp 7029–7035 DOI: 10.1021/jp962760v

Luminescence Spectra of Mass-Selected Pt2 in Argon Huaiming Wang, Yifei Liu, Hanae Haouari, Robert Craig, John R. Lombardi, and D. M. Lindsay pp 7036–7038 DOI: 10.1021/jp971136v

C3- Carbon Cluster Anion:  Structure and Asymmetric Stretching Mode Frequency Jan Szczepanski, Christine Wehlburg, and Martin Vala pp 7039–7042 DOI: 10.1021/jp971410l

Metal-Ion Detection by the Magnetic-Field-Sensitive Fluorescence of Intramolecular Exciplexes Containing Aza-Crown-Ether Moieties as Electron Donor N. Kh. Petrov, W. Kühnle, T. Fiebig, and H. Staerk pp 7043–7046 DOI: 10.1021/jp971426b

Double Proton Transfer Reaction of 7-Azaindole Dimer and Complexes Studied by Time-Resolved Thermal Lensing Technique Tadashi Suzuki, Ushio Okuyama, and Teijiro Ichimura pp 7047–7052 DOI: 10.1021/jp971790a

Dependence of trans-1-(2-Anthryl)-2-phenylethene Conformer-Specific Fluorescence Spectra and Fumaronitrile Quenching Rate Constants on Temperature Jack Saltiel, Yuxin Zhang, and Donald F. Sears, Jr. pp 7053–7060 DOI: 10.1021/jp9637340

Pyrolyses of Aromatic Azines:  Pyrazine, Pyrimidine, and Pyridine J. H. Kiefer and Q. ZhangR. D. Kern, J. Yao, and B. Jursic pp 7061–7073 DOI: 10.1021/jp970211z

Investigation of the Stochastic Oregonator by the Probability Cellular Automaton:  Frequency-Multiplying Bifurcation Vladimir K. Vanag pp 7074–7084 DOI: 10.1021/jp970561l Supporting Info

Period-Doubling Route to Chaos in the Hydrogen Peroxide−Sulfur(IV)−Hydrogen Carbonate Flow System1 Gyula Rábai pp 7085–7089 DOI: 10.1021/jp970970h

Quantum Yield of NO3 from Peroxyacetyl Nitrate Photolysis Troy L. Mazely, Randall R. Friedl, and Stanley P. Sander pp 7090–7097 DOI: 10.1021/jp971298r

Theoretical Calculations of Potential Energy Surface and Thermal Rate Constants for the H(Mu) + F2 Reaction Toshiyuki Takayanagi and Yuzuru Kurosaki pp 7098–7104 DOI: 10.1021/jp971395k

Decomposition of the Benzyl Radical:  Quantum Chemical and Experimental (Shock Tube) Investigations of Reaction Pathways Jeffrey Jones, George B. Bacskay, and John C. Mackie pp 7105–7113 DOI: 10.1021/jp971419n

Spontaneous Reactions and Reduction by Iodide of Peroxynitrite and Peroxynitrate:  Mechanistic Insight from Activation Parameters Sara Goldstein, Dan Meyerstein, Rudi van Eldik, and Gidon Czapski pp 7114–7118 DOI: 10.1021/jp971506f

Ab Initio Barrier Heights and Branching Ratios of Isomerization Reactions of a Branched Alkyl Radical B. Viskolcz, G. Lendvay, and L. Seres pp 7119–7127 DOI: 10.1021/jp970717h Supporting Info

Ab Initio Study of the Lanthanide and Actinide Contraction W. Küchle and M. DolgH. Stoll pp 7128–7133 DOI: 10.1021/jp970920c

Reactions of Laser-Ablated Boron Atoms with HCN during Condensation in Argon. A Comparison of Matrix Infrared and DFT, CCSD(T), and CASSCF Frequencies of BNC, BCN, HBNC, and HBCN Dominick V. Lanzisera and Lester AndrewsPeter R. Taylor pp 7134–7140 DOI: 10.1021/jp971116t

Noble Gas Endohedral Complexes of C60 Buckminsterfullerene Richard B. Darzynkiewicz and Gustavo E. Scuseria pp 7141–7144 DOI: 10.1021/jp971323t

Study of the Stability of Cl2O3 Using ab Initio Methods Jason Clark and Joseph S. Francisco pp 7145–7153 DOI: 10.1021/jp971465n

A Comparison of the Properties of Various Fused-Ring Quinones and Their Radical Anions Using Hartree−Fock and Hybrid Hartree−Fock/Density Functional Methods Anthony K. Grafton and Ralph A. Wheeler pp 7154–7166 DOI: 10.1021/jp971481k Supporting Info

Strongly Subspectral Conjugated Molecular Systems. From Small Molecules to Infinitely Large π-Electronic Networks Jerry Ray Dias pp 7167–7175 DOI: 10.1021/jp971552f

The Slope Ratio Method:  A Simple and Accurate Method to Extract the First Hyperpolarizability from EFISH Measurements Chang Sheng Liu, Rainer Glaser, Paul Sharp, and John F. Kauffman pp 7176–7181 DOI: 10.1021/jp9714983

Solvent Effects on Internal Rotational Barriers in Furfural. NMR Measurements and ab-Initio Molecular Orbital Methods Using Continuum Models Alex D. Bain and Paul Hazendonk pp 7182–7188 DOI: 10.1021/jp971520s

Issue 39

Probe-Wavelength Dependency of Picosecond Anti-Stokes Raman Spectra of trans-Stilbene in the S1 State Takakazu Nakabayashi, Hiromi Okamoto, and Mitsuo Tasumi pp 7189–7193 DOI: 10.1021/jp971495q

Dissociative Photoionization of Mo(CO)6 in the Photon Energy Range of 8−40 eV Fei Qi and Shihe YangLiusi Sheng, Weiquan Ye, Hui Gao, and Yunwu ZhangShuqin Yu pp 7194–7199 DOI: 10.1021/jp970884h

Multiphoton Isotope-Selective Dissociation of Formic Acid Molecules under Action of a Free Electron Laser Alexander K. Petrov, Evgeni N. Chesnokov, Sergey R. Gorelik, Karl D. Straub, Eric B. Szarmes, and John M. J. Madey pp 7200–7207 DOI: 10.1021/jp971010y

H-Bonded and Stacked Dimers of Pyrimidine and p-Benzoquinone. A Combined Matrix Isolation Infrared and Theoretical ab Initio Study W. McCarthy, A. M. Plokhotnichenko, E. D. Radchenko, J. Smets, D. M. A. Smith, S. G. Stepanian, and L. Adamowicz pp 7208–7216 DOI: 10.1021/jp971444t Supporting Info

Thermal Decomposition of Ammonium Dinitramide at Moderate and High Temperatures Sergey Vyazovkin and Charles A. Wight pp 7217–7221 DOI: 10.1021/jp963116j

Interligand Electron Transfer Dynamics in OsII(bpy)3:  Experimental Results and Model Calculations J. P. Cushing, C. Butoi, and D. F. Kelley pp 7222–7230 DOI: 10.1021/jp970587c

Theoretical Study of Thermal Decomposition Mechanisms of Isoxazole James Higgins, Xuefeng Zhou, and Ruifeng Liu pp 7231–7235 DOI: 10.1021/jp9709767

Carbon-13 Kinetic Isotope Effects in the Catalytic Oxidation of Carbon Monoxide Over Pd/Al2O3 Nives Ogrinc, Ivan Kobal, and Marjan Seneganik pp 7236–7242 DOI: 10.1021/jp971118d

Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions Zhengwei Peng, Carl S. Ewig, Ming-Jing Hwang, Marvin Waldman, and Arnold T. Hagler pp 7243–7252 DOI: 10.1021/jp964080y

The Local Hard−Soft Acid−Base Principle:  A Critical Study Sailaja Krishnamurty, Ram Kinkar Roy, Rajappan Vetrivel, Suehiro Iwata, and Sourav Pal pp 7253–7257 DOI: 10.1021/jp970431c

Experimental and Theoretical Studies of SiFn(CO)2+ Cations with n = 2 and 3:  A Search for Pentacoordinate Cationic Silicon A. E. Ketvirtis, V. I. Baranov, A. C. Hopkinson, and D. K. Bohme pp 7258–7264 DOI: 10.1021/jp970979j

Use of Electron Diffraction and High-Resolution Imaging To Explain Why the Non-dipolar 1,3,5-Triamino-2,4,6-trinitrobenzene Displays Strong Powder Second Harmonic Generation Efficiency Ingrid G. Voigt-Martin, Gao Li, Alexander A. Yakimanski, J. Jens Wolff, and Hans Gross pp 7265–7276 DOI: 10.1021/jp970193l

Characterization of Elementary Chemical Processes by Catastrophe Theory Xénophon Krokidis, Stéphane Noury, and Bernard Silvi pp 7277–7282 DOI: 10.1021/jp9711508 Supporting Info

A Density Functional Study of the Vibrations of Three Oligomers of Thiophene Alessandra Degli EspostiFrancesco Zerbetto pp 7283–7291 DOI: 10.1021/jp971233o

A Theoretical Case Study of Substituent Effects and Microsolvation on the Binding Specificity of Crown Ethers David Feller, Mark A. Thompson, and Rick A. Kendall pp 7292–7298 DOI: 10.1021/jp971509s

Chemical Shift Tensors in Peptides:  A Quantum Mechanical Study Ann E. Walling, Rica E. Pargas, and Angel C. de Dios pp 7299–7303 DOI: 10.1021/jp971783m

Effects of Alkyl Substituents in the Polymethine Chain on the Photoprocesses in Thiacarbocyanine Dyes Vitalii Khimenko and Alexander K. ChibisovHelmut Görner pp 7304–7310 DOI: 10.1021/jp971472b

Issue 40

Reversibility Relationship in Collision-Complex-Forming Bimolecular Reactions Sean C. SmithMurray J. McEwanJohn I. Brauman pp 7311–7314 DOI: 10.1021/jp970910b

Stabilization of Hydrogen Radical Anions in Solid Hydrogen Tsuneki Ichikawa, Hiroto Tachikawa, Jun Kumagai, Takayuki Kumada, and Tetsuo Miyazaki pp 7315–7317 DOI: 10.1021/jp971923s

Single Molecule Rotational and Translational Diffusion Observed by Near-Field Scanning Optical Microscopy A. G. T. Ruiter, J. A. Veerman, M. F. Garcia-Parajo, and N. F. van Hulst pp 7318–7323 DOI: 10.1021/jp971066s

MD Simulation of the α Dielectric Relaxation of 2-Chlorocyclohexyl Isobutyrate Enrique Saiz, Evaristo Riande, and Ricardo Díaz-Calleja pp 7324–7329 DOI: 10.1021/jp970541j

Surface-Enhanced Raman Spectroscopy of Crystal Violet in the Presence of Halide and Halate Ions with Near-Infrared Wavelength Excitation E. J. Liang, X. L. Ye, and W. Kiefer pp 7330–7335 DOI: 10.1021/jp971960j

Analytical Surface for the Reaction with No Saddle-Point NH3 + F → NH2 + FH. Application of Variational Transition State Theory Joaquín Espinosa-García and José C. Corchado pp 7336–7344 DOI: 10.1021/jp970234d

Quenching Rate Constants for PCl(b1Σ+, v‘ = 0) Chuanpu Liu, Shengli Zou, Jingzhong Guo, and Yueshu GuDezhao Cao and Yannan ChuD. W. Setser pp 7345–7349 DOI: 10.1021/jp971031s

Global Thermodynamic Atmospheric Modeling:  Search for New Heterogeneous Reactions D. Howard Fairbrother, Daniel J. D. Sullivan, and Harold S. Johnston pp 7350–7358 DOI: 10.1021/jp971250d

Effect of High Magnetic Field on the Silver Deposition from Its Aqueous Solution Yoshifumi Tanimoto, Akio Katsuki, Hiroshi Yano, and Shin-ichi Watanabe pp 7359–7363 DOI: 10.1021/jp971489u

Recognition in Excitable Chemical Reactor Networks. Experiments and Model-Simulations W. Hohmann, M. Kraus, and F. W. Schneider pp 7364–7370 DOI: 10.1021/jp971939i

Direct Observation of Photocontrolled Ion Release:  A Nanosecond Time-Resolved Spectroscopic Study of a Benzothiazolium Styryl Azacrown Ether Dye Complexed with Barium Igor K. Lednev, Ronald E. Hester, and John N. Moore pp 7371–7378 DOI: 10.1021/jp972360n

How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide? Minh Tho Nguyen, Greet Raspoet, and Luc G. VanquickenbornePiet Th. Van Duijnen pp 7379–7388 DOI: 10.1021/jp9701045

Tautomeric Rearrangements in Mono- and Dichalcogenide Analogs of Formic Acid, HC(X)YH (X, Y = O, S, Se, Te):  A Theoretical Study Eluvathingal D. Jemmis, Kalathingal T. Giju, and Jerzy Leszczynski pp 7389–7395 DOI: 10.1021/jp970838h

Electronegativity:  Chemical Hardness I James L. Reed pp 7396–7400 DOI: 10.1021/jp9711050

Electronegativity:  Chemical Hardness II James L. Reed pp 7401–7407 DOI: 10.1021/jp9711813

Interaction between Ethylene and Silene and the Possible Existence and Stability of Intermediates in the Thermal Decomposition Reaction of Silacyclobutane L. J. Schaad and Per N. Skancke pp 7408–7413 DOI: 10.1021/jp971249e

Van der Waals Complexes between Boron Trifluoride and Carbon Monoxide:  A Theoretical Study V. M. Rayón and J. A. Sordo pp 7414–7419 DOI: 10.1021/jp971289i

Potential Energy Surfaces for the Reaction of O Atoms with CH3I:  Implications for Thermochemistry and Kinetics Ashutosh Misra, R. J. Berry, and Paul Marshall pp 7420–7425 DOI: 10.1021/jp971337z

Single-Bond Torsional Potentials in Conjugated Systems:  A Comparison of ab Initio and Density Functional Results Alfred KarpfenCheol Ho Choi and Miklos Kertesz pp 7426–7433 DOI: 10.1021/jp971606l

Thermochemistry and Thermal Decomposition of the Chlorinated Disilanes (Si2HnCl6-n, n = 0−6) Studied by ab Initio Molecular Orbital Methods Mark T. Swihart and Robert W. Carr pp 7434–7445 DOI: 10.1021/jp971651t

Simple Ab Initio Model for Calculating the Absolute Proton Affinity of Aromatics Zvonimir B. Maksić, Borislav Kovaević, and Damir Kovaek pp 7446–7453 DOI: 10.1021/jp971678c

Dynamics of Electron Attachment and Ionization Processes in the CCl4 Molecule:  An ab Initio MO and Direct Dynamics Study Hiroto Tachikawa pp 7454–7459 DOI: 10.1021/jp9717150

Electron Transfer Quenching and Photoinduced EPR of Hypericin and the Ciliate Photoreceptor Stentorin Todd A. Wells, Aba Losi, Renke Dai, Paul Scott, Michael Anderson, Jody Redepenning, Su-Moon Park, John Golbeck, and Pill-Soon Song p 7460 DOI: 10.1021/jp970989k

Issue 41

Foreword Hansjürgen Loesch pp 7461–7462 DOI: 10.1021/jp972746y

Observation of a Large Steric Effect on the XeBr* Formation in the Reaction of Oriented CF3Br with Xe(3P) H. Ohoyama, R. Midorikawa, and T. Kasai pp 7463–7467 DOI: 10.1021/jp970055w

Spectroscopy and Dynamics of Excited Harpooning Reactions:  The Photodepletion Action Spectrum of the Ba···FCH3 Complex S. Skowronek, R. Pereira, and A. González Ureña pp 7468–7475 DOI: 10.1021/jp970385g

Analysis of Stereodynamical Effects in Terms of Order Parameters and Steric Factors Andreas Busalla and Karl Blum pp 7476–7485 DOI: 10.1021/jp970411a

Rotational Alignment of Products from the NOCl + Ca Chemiluminescent Reaction Ji-Ping Zhan, He-Ping Yang, Ke-Li Han, Wei-Qiao Deng, Guo-Zhong He, and Nan-Quan Lou pp 7486–7489 DOI: 10.1021/jp970535n

Rotational Alignment in MnO*(A6Σ+) from the Reaction Mn + O2 Matthew A. Spence and Martin R. Levy pp 7490–7498 DOI: 10.1021/jp970632g

Role of Renner Teller and Spin−Orbit Interaction in the Reactive Scattering of O(3P) Atoms with CF3I Molecules D. D. Wells, S. Mohr, K. M. Goonan, M. Hammer, and R. Grice pp 7499–7504 DOI: 10.1021/jp970880c

Dissociative Ionization of Methyl Chloride and Methyl Bromide by Collision with Metastable Neon Atoms B. Brunetti, P. Candori, J. De Andres, and F. PiraniM. Rosi, S. Falcinelli, and F. Vecchiocattivi pp 7505–7512 DOI: 10.1021/jp970945b

Quasiclassical Trajectory Study of Molecular Alignment Effects on the Dynamics of the Reactions of Cl, Br, and I with H2 Miguel González, José D. Sierra, Rafael Francia, and R. Sayós pp 7513–7521 DOI: 10.1021/jp970973u

Dynamical Stereochemistry on Several Electronic States:  A Computational Study of Na* + H2 M. Ben-Nun, T. J. Martínez, and R. D. Levine pp 7522–7529 DOI: 10.1021/jp971058b

Stereocontrol of Reactive Encounters Using Polarized Light Karl-Heinz Gericke, Christoph Kreher, and Jan Leo Rinnenthal pp 7530–7533 DOI: 10.1021/jp971015v

Reactive Scattering from Brute Force Oriented Asymmetric Top Molecules:  K + C6H5I → KI + C6H5 H. J. Loesch and J. Möller pp 7534–7543 DOI: 10.1021/jp971087m

Stereodynamics of the Reaction O(1D2) + H2(v=0) → OH(X2Πi;v‘=0,N‘,f) + H: State-Resolved Linear and Rotational Angular Momentum Distributions A. J. Alexander, F. J. Aoiz, L. Bañares, M. Brouard, J. Short, and J. P. Simons pp 7544–7557 DOI: 10.1021/jp971123h

Entrance Channel Effects in the Reaction of Aligned Ca(1P) with HCl Anthony J. H. M. Meijer, Gerrit C. Groenenboom, and Ad van der Avoird pp 7558–7566 DOI: 10.1021/jp9711609

Recoil Anisotropy following Molecular Predissociation:  NH3* → H + NH2 and HFCO* → H + FCO Richard N. Dixon and Thomas W. R. Hancock pp 7567–7575 DOI: 10.1021/jp964045r

Photodissociation of tert-Butyl Iodide at 277 and 304 nm:  Evidence for Direct and Indirect Dissociation in A-Band Photolysis of Alkyl Iodide Yong Shin Kim, Wee Kyung Kang, Dong-Chan Kim, and Kyung-Hoon Jung pp 7576–7581 DOI: 10.1021/jp970574z

Dissociation Dynamics of Oriented DF−HF and HF−DF Complexes:  Evidence for Direct and Indirect Dissociation L. Oudejans and R. E. Miller pp 7582–7592 DOI: 10.1021/jp9709722

Speed-Dependent Anisotropy Parameters in the UV Photodissociation of Ozone Ruth J. Wilson, Julie A. Mueller, and Paul L. Houston pp 7593–7599 DOI: 10.1021/jp971158h

Photofragmentation of M-State Polarized Molecules:  Comparison of Quantum and Semiclassical Treatments Leonard C. Pipes, Nathan Brandstater, Christopher D. Fuglesang, and Delroy Baugh pp 7600–7604 DOI: 10.1021/jp9711510

Imaging of Oriented Molecules M. H. M. Janssen, J. W. G. Mastenbroek, and S. Stolte pp 7605–7613 DOI: 10.1021/jp971159+

Ground State Polarized Photofragments Study by Using Resonance and Off-Resonance Probe Beam Techniques B. V. Picheyev, A. G. Smolin, and O. S. Vasyutinskii pp 7614–7626 DOI: 10.1021/jp971287y

Direct Observation of the Geometry of Atom−Atom and Atom−Molecule Collisions J. Grosser, O. Hoffmann, and C. RaketeF. Rebentrost pp 7627–7633 DOI: 10.1021/jp970904f

Entrance Pathway of Collision Involving Oriented Molecules M. Büchner, G. Bazalgette, and J. Vigué pp 7634–7638 DOI: 10.1021/jp9709971

State-to-State Scattering of Oriented OH K. Schreel and J. J. ter Meulen pp 7639–7647 DOI: 10.1021/jp971002h

Molecular Beam Scattering of Nitrogen Molecules in Supersonic Seeded Beams:  A Probe of Rotational Alignment Vincenzo Aquilanti, Daniela Ascenzi, David Cappelletti, Roberta Fedeli, and Fernando Pirani pp 7648–7656 DOI: 10.1021/jp971237t

Detection of “Cold” Spectra from a Room-Temperature Ensemble:  Magnetic Rotation Spectroscopy with Simple Interpretation in Terms of Molecular Pendular States Alkwin Slenczka pp 7657–7663 DOI: 10.1021/jp971269g

Tracks of Symmetric Top Molecules in Hexapole Electric Fields Roger W. Anderson pp 7664–7673 DOI: 10.1021/jp971313s

Rotational State Selection and Orientation of OH and OD Radicals by Electric Hexapole Beam-Focusing Toby D. Hain, Michael A. Weibel, Kyle M. Backstrand, and Thomas J. Curtiss pp 7674–7683 DOI: 10.1021/jp971299j

Brute Force Orientation of Asymmetric Top Molecules J. Bulthuis, J. Möller, and H. J. Loesch pp 7684–7690 DOI: 10.1021/jp9716750

Issue 42

On the Phase Dynamics in the BZ Reaction Rubin R. Aliev, Tomohiko Yamaguchi, and Yoshiki Kuramoto pp 7691–7694 DOI: 10.1021/jp971757o

Titanium−Carbon Clusters:  New Evidence for High Stability of Neutral Met-Cars H. Sakurai and A. W. Castleman, Jr. pp 7695–7698 DOI: 10.1021/jp970947w

Vibrationally Resolved Photoelectron Spectra of TiCx- (x = 2−5) Clusters Xue-Bin Wang, Chuan-Fan Ding, and Lai-Sheng Wang pp 7699–7701 DOI: 10.1021/jp971838k

Nonstationary Electronic States and Site-Selective Reactivity R. Weinkauf and E. W. SchlagT. J. Martinez and R. D. Levine pp 7702–7710 DOI: 10.1021/jp9715742

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 pp 7711–7717 DOI: 10.1021/jp970852u

Structural Volume Changes in Photoinduced Electron Transfer Reactions. Laser-Induced Optoacoustic Studies of Speciation during the Quenching Reaction of Excited Ru(bpy)32+ by Fe(III) in Aqueous Solutions Claudio D. Borsarelli, Horacio Corti, Dario Goldfarb, and Silvia E. Braslavsky pp 7718–7724 DOI: 10.1021/jp971317x

Near-IR Absorption Spectrum of Aromatic Excimers Ryuzi Katoh, Eriko Katoh, Nana Nakashima, Miki Yuuki, and Masahiro Kotani pp 7725–7728 DOI: 10.1021/jp964075u

Aggregation Dependent Absorption Reduction of Indocyanine Green R. Weigand, F. Rotermund, and A. Penzkofer pp 7729–7734 DOI: 10.1021/jp9700894

Van der Waals Complexes of Jet-Cooled Aromatic Thiones with Noble Gases:  The Phosphorescence Excitation Spectrum of 4H-Pyran-4-thione A. A. RuthF. J. O'Keeffe, M. W. D. Mansfield, and R. P. Brint pp 7735–7741 DOI: 10.1021/jp9711205

Vibrational Analysis of 1,3,3-Trinitroazetidine Using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Calculations Craig A. Thompson, Jane K. Rice, and T. P. RussellJorge M. Seminario and Peter Politzer pp 7742–7748 DOI: 10.1021/jp971173m

Vibrational Revivals and the Control of Photochemical Reactions S. Meyer and V. Engel pp 7749–7753 DOI: 10.1021/jp971247u

C−Cl Bond Rupture in Ultraviolet Photodissociation of Vinyl Chloride Kenichi Tonokura, Lizla B. Daniels, and Toshinori SuzukiKoichi Yamashita pp 7754–7764 DOI: 10.1021/jp971595w

Rare Gas Quenching of Metastable O2 at 295 K Paul L. Kebabian and Andrew Freedman pp 7765–7767 DOI: 10.1021/jp971728d

Vibrational Spectroscopy of Ethanol Molecules and Complexes Selectively Prepared in the Gas Phase and Adsorbed on Large Argon Clusters Markus Ehbrecht and Friedrich Huisken pp 7768–7777 DOI: 10.1021/jp9717756

Redox Reactions of Chloramphenicol and Some Aryl Peroxyl Radicals in Aqueous Solutions:  A Pulse Radiolytic Study S. Kapoor and Lalit Varshney pp 7778–7782 DOI: 10.1021/jp971055z

Singlet-Born SCRP Observed in the Photolysis of Tetraphenylhydrazine in an SDS Micelle:  Time Dependence of the Population of the Spin States Tadahiro Fukuju, Haruhiko Yashiro, Kiminori Maeda, Hisao Murai, and Tohru Azumi pp 7783–7786 DOI: 10.1021/jp971620y

Isomerization and Decomposition of Indole. Experimental Results and Kinetic Modeling Alexander Laskin and Assa Lifshitz pp 7787–7801 DOI: 10.1021/jp971769+

Primary and Solvent Kinetic Isotope Effects in the Water-Assisted Tautomerization of Formamidine:  An ab Initio Direct Dynamics Study Robert L. Bell and Thanh N. Truong pp 7802–7808 DOI: 10.1021/jp971803k

Ab-Initio Calculations on Arginine−Disulfide Complexes Modeling the One-Electron Reduction of Lysozyme. Comparison to an Experimental Reinvestigation Jacqueline Bergès, Emile Kassab, Daniel Conte, Elizabeth Adjadj, and Chantal Houée-Levin pp 7809–7817 DOI: 10.1021/jp963312q

Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory:  The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients T. A. Wesolowski, O. Parisel, Y. Ellinger, and J. Weber pp 7818–7825 DOI: 10.1021/jp970586k

Electron Transition Current Density in Molecules. 1. Non-Born−Oppenheimer Theory of Vibronic and Vibrational Transitions Laurence A. Nafie pp 7826–7833 DOI: 10.1021/jp9706137

Infrared Matrix Isolation and Theoretical Studies on Glutarimide D. C. Bieńko, D. Michalska, S. Roszak, and W. WojciechowskiM. J. Nowak and L. Lapinski pp 7834–7841 DOI: 10.1021/jp970726q

Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters Juan J. Novoa, Fernando Mota, Carlos Perez del Valle, and Marc Planas pp 7842–7853 DOI: 10.1021/jp970857r

Theoretical Study of M+−CO2 and OM+CO Systems for First Transition Row Metal Atoms M. Sodupe and V. BranchadellM. Rosi and C. W. Bauschlicher, Jr. pp 7854–7859 DOI: 10.1021/jp9711252

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling R. Caballol and O. CastellF. Illas and I. de P. R. MoreiraJ. P. Malrieu pp 7860–7866 DOI: 10.1021/jp9711757

Ab Initio Studies of Decarboxylations of the β-Keto Carboxylic Acids XCOCH2COOH (X = H, OH, and CH3) Chun-Liang Huang, Chen-Chang Wu, and Min-Hsiung Lien pp 7867–7873 DOI: 10.1021/jp9712664 Supporting Info

Evidence from 13C and 29Si Hyperfine Structure Calculations against the σ*-Configuration of Cyclopolysilane Radical Anions As Determined by ENDOR Spectroscopy Maurizio Guerra pp 7874–7878 DOI: 10.1021/jp9712922

Stability of Borane−Adduct Complexes:  A G-2 Molecular Orbital Study Hafid Anane and Abderrahim BoutalibFrancisco Tomás pp 7879–7884 DOI: 10.1021/jp971349k

Ab Initio Study of 4(5)-Methylimidazole in Aqueous Solution G.-S. Li, M. F. Ruiz-López, and B. Maigret pp 7885–7892 DOI: 10.1021/jp971390n

Dynamics of Chemical Reactivity Indices for a Many-Electron System in Its Ground and Excited States P. K. Chattaraj and S. Sengupta pp 7893–7900 DOI: 10.1021/jp971408u

Ab Initio Studies of Halogenated Methyl and Methylene Radicals:  Molecular Structure, Vibrational Frequencies, and Enthalpies of Formation Byeong-Seo Cheong and Han-Gook Cho pp 7901–7906 DOI: 10.1021/jp971466f

Threshold Photoionization Study of Fe(CO)5 versus ab Initio Calculations Celestino AngeliGaston BerthierChristian Rolando and Michel SablierChristian AlcarazOdile Dutuit pp 7907–7913 DOI: 10.1021/jp971534y

Intramolecular Proton or Hydrogen-Atom Transfer in the Ground and Excited States of 2-Hydroxybenzoyl Compounds J. Catalán, J. Palomar, and J. L. G. de Paz pp 7914–7921 DOI: 10.1021/jp971582i Supporting Info

CHN2-:  A Biradical Anion and a Potentially New Type of Reactive Intermediate M. S. Gordon and S. R. Kass p 7922 DOI: 10.1021/jp972321b

Issue 43

Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations Thomas Bally and G. Narahari Sastry pp 7923–7925 DOI: 10.1021/jp972378y

Effect of Microgravity on the Spatial Oscillation Behavior of Belousov−Zhabotinsky Reactions Catalyzed by Ferroin Shuko Fujieda, Yoshihiro Mogamia, Atsuko Furuya, Wei Zhang, and Tsunehisa Araiso pp 7926–7928 DOI: 10.1021/jp9702154

Uranyl-Sensitized Photochemical Oxidation of Naphthalene by Molecular Oxygen. Role of Electron Transfer Yun Mao and Andreja Bakac pp 7929–7933 DOI: 10.1021/jp962961z

Laser Ionization Measurements of the Photodissociation Kinetics of Jet-Cooled Benzaldehyde Cristina R. Silva and James P. Reilly pp 7934–7942 DOI: 10.1021/jp9707551

Photoinduced Electron Transfer from Phthalocyanines to Fullerenes (C60 and C70) Tatsuya Nojiri, Maksudul M. Alam, Hideo Konami, Akira Watanabe, and Osamu Ito pp 7943–7947 DOI: 10.1021/jp9714734

Pressure-Induced Isomerization of 2-(2‘-Hydroxyphenyl)benzoxazole in Solid Media G. Yang, Z. A. Dreger, Y. Li, and H. G. Drickamer pp 7948–7952 DOI: 10.1021/jp971566l

The Reactions Al(2P) + H2 → AlH2(12A‘, 22A‘) → AlH2(X2A1) or AlH(X1Σ+) + H:  Unusual Conical Intersections and Possible Nonadiabatic Recrossing Galina Chaban and Mark S. GordonDavid R. Yarkony pp 7953–7959 DOI: 10.1021/jp971612h

Laser Flash Photolysis Study on Photochemical Generation of Radical Cations of Fullerenes C60, C70, and C76 Mamoru Fujitsuka, Akira Watanabe, and Osamu ItoKazunori Yamamoto and Hideyuki Funasaka pp 7960–7964 DOI: 10.1021/jp971850c

Combined Ring Inversion and Side Group Rotation in Geminal Diphosphoryl Substituted Pyrrolidinoxyl Radicals:  ESR Analysis of Chemical Exchange between Four Nonequivalent Sites Antal Rockenbauer, Anne Mercier, François Le Moigne, Gilles Olive, and Paul Tordo pp 7965–7970 DOI: 10.1021/jp970298o

The Spike in the C60•- ESR Spectrum:  Oxygen Effect and Negative Temperature Dependence of the C60O2•- Isomerization Rate Yu Lien Hwang, Che Chau Yang, and Kuo Chu Hwang pp 7971–7976 DOI: 10.1021/jp9711555

Solvent, Temperature, and Excitonic Effects in the Optical Spectra of Pseudoisocyanine Monomer and J-Aggregates Indrek Renge and Urs P. Wild pp 7977–7988 DOI: 10.1021/jp971371d

Van der Waals Complexes of 2-Chloro-, 2-Methyl-, and 1,3-Dimethylazulene with Rare Gases:  Microscopic Solvent Shifts, Structures, and Binding Energies Osama K. Abou-Zied, Hemant K. Sinha, and Ronald P. Steer pp 7989–7997 DOI: 10.1021/jp971636o

Two-Dimensional Electron Spin Resonance and Slow Motions Sunil Saxena and Jack H. Freed pp 7998–8008 DOI: 10.1021/jp9717047

Persistent Infrared Hole Burning of Ammonium Stearate Gu-Sheng Yu, Hung-Wen Li, and Herbert L. Strauss pp 8009–8012 DOI: 10.1021/jp9720193

Extracting Experimental Information from Large Matrixes. 1. A New Algorithm for the Application of Matrix Rank Analysis Gábor Peintler, István Nagypál, Attila Jancsó, Irving R. Epstein, and Kenneth Kustin pp 8013–8020 DOI: 10.1021/jp970136s

Anomalous Triplet Mechanism Spin Polarization Induced by the Addition of Hydrochloric Acid in the Photochemical System of Xanthone in Alcohol Takehiko Koga, Keishi Ohara, and Keiji KuwataHisao Murai pp 8021–8025 DOI: 10.1021/jp971183n

Heterogeneous Reactions of Chlorine Peroxide with Halide Ions D. O. De Haan and J. W. Birks pp 8026–8034 DOI: 10.1021/jp970948o

Kinetics and Mechanism of the Gas Phase Reaction of Atomic Chlorine with CH2ICl at 206−432 K M. Bilde, J. Sehested, and O. J. NielsenT. J. Wallington, R. J. Meagher, and M. E. McIntoshC. A. Piety, J. M. Nicovich, and P. H. Wine pp 8035–8041 DOI: 10.1021/jp9717960

Products of the Gas-Phase Reaction of OH Radicals with Cyclohexane:  Reactions of the Cyclohexoxy Radical Sara M. Aschmann, Andrew A. Chew, Janet Arey, and Roger Atkinson pp 8042–8048 DOI: 10.1021/jp971869f

UV Photochemistry of Thin Film and Matrix-Isolated Acetyl Chloride by Polarized FTIR Brad Rowland and Wayne P. Hess pp 8049–8056 DOI: 10.1021/jp971980l

Kinetics of Photocatalytic Reactions under Extremely Low-Intensity UV Illumination on Titanium Dioxide Thin Films Yoshihisa Ohko, Kazuhito Hashimoto, and Akira Fujishima pp 8057–8062 DOI: 10.1021/jp972002k

Influence of the Bénard Rolls on the Traveling Impulse in the Belousov−Zhabotinsky Reaction B. Legawiec and A. L. Kawczyński pp 8063–8069 DOI: 10.1021/jp972021u

Intramolecular Electron Transfer in Biferrocene Monocation:  Evaluation of Franck−Condon Effects via a Time-Dependent Analysis of Resonance Raman Scattering in the Extended Near-Infrared Robert D. Williams, Vladimir I. Petrov, Hong Peter Lu, and Joseph T. Hupp pp 8070–8076 DOI: 10.1021/jp9633308

Solid-State NMR and X-ray Diffraction Studies of the Geometry and Intramolecular Dynamics of Bis(organothiophosphoryl) Dichalcogenides Marek J. Potrzebowski, Jaroslaw Blaszczyk, Michal W. Wieczorek, and Jacek Klinowski pp 8077–8084 DOI: 10.1021/jp9639760 Supporting Info

Density Functional Study of the Mechanisms and the Potential Energy Surfaces of MCH2+ + H2 Reactions. The Case of Cobalt and Rhodium (M = Co, Rh) Yuri G. Abashkin and Stanley K. BurtNino Russo pp 8085–8093 DOI: 10.1021/jp970611m

Heats of Formation of Curved PAHs and C60:  Graph Theoretical vs MM3(92) Predictions Gordon G. Cash pp 8094–8097 DOI: 10.1021/jp971302z

Continuum Electrostatic Energies of Macromolecules in Aqueous Solutions Marco Scarsi, Joannis Apostolakis, and Amedeo Caflisch pp 8098–8106 DOI: 10.1021/jp9714227

Calculated Structures of MO22+, MN2, and MP2 (M = Mo, W) Pekka Pyykkö and Toomas Tamm pp 8107–8114 DOI: 10.1021/jp971537a

Cu(NH3)1-3 Complexes:  A Matrix Isolation ESR Study Vinh Doan and Paul H. Kasai pp 8115–8118 DOI: 10.1021/jp9715336

Combining Multiconfigurational Wave Functions with Density Functional Estimates of Dynamic Electron Correlation. 2. Effect of Improved Valence Correlation Nathaniel O. J. Malcolm and Joseph J. W. McDouall pp 8119–8122 DOI: 10.1021/jp971605t

Methylation Reduces Electron Affinity of Uracil. Ab Initio Theoretical Study Dayle M. A. Smith, Johan Smets, Yasser Elkadi, and Ludwik Adamowicz pp 8123–8127 DOI: 10.1021/jp971630z

Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors Ersan Demiralp and William A. Goddard, III pp 8128–8131 DOI: 10.1021/jp9716546

Electric Field Effects on 13C and 17O Chemical Shifts and CO Stretching Frequency of Carbon Monoxide Bound to Fe2+ Angel C. de Dios and Emily M. Earle pp 8132–8134 DOI: 10.1021/jp972153n

Recombination and Escape of Ions in High-Energy Charged Particle Tracks:  Computer Simulation Compared with the Analytical Model of Jaffé Witold M. Bartczak, Laurens D. A. Siebbeles, and Andries Hummel pp 8135–8139 DOI: 10.1021/jp970333r

Gas-Phase Proton Affinity and Protonation Entropy Scale between Acetaldehyde and Methyl Acetate. An Experimental Evaluation and Comparative Analysis L. Wayne Sieck pp 8140–8145 DOI: 10.1021/jp970959h

Issue 44

Photodissociation, Recombination, and Electron Transfer in Cluster Ions:  A Nonadiabatic Molecular Dynamics Study of I2-(CO2)n N. Delaney, J. Faeder, P. E. Maslen, and R. Parson pp 8147–8151 DOI: 10.1021/jp972435n

Intersystem-Crossing Dynamics in Heterodinuclear Polypyridyl-Bridged Complexes David W. Thompson, Andrea W. Wallace, Vaidhianathan Swayambunathan, John F. Endicott, and John D. PetersenSilvia E. RoncoJiunn-Shyong Hsiao and Jon R. Schoonover pp 8152–8156 DOI: 10.1021/jp971726t

Photoinduced Intramolecular Charge Transfer in Diphenylamino-Substituted Triphenylbenzene, Biphenyl, and Fluorene Wouter Verbouwe, Lucien Viaene, Mark Van der Auweraer, and Frans C. De SchryverH. MasuharaR. Pansu and J. Faure pp 8157–8165 DOI: 10.1021/jp970666o

Molecular Mechanism of Radiationless Deactivation of Aminoanthraquinones through Intermolecular Hydrogen-Bonding Interaction with Alcohols and Hydroperoxides Tomoyuki Yatsuhashi and Haruo Inoue pp 8166–8173 DOI: 10.1021/jp970581n

Photochemical Reactions of Nitrocobalt(III) Tetraphenylporphyrin and Its Pyridine Complex Studied by Laser Flash Photolysis Hiroshi Seki, Katuji Okada, Yasuhiro Iimura, and Mikio Hoshino pp 8174–8178 DOI: 10.1021/jp9707706

Solvation Dynamics in Mixtures of Polar and Nonpolar Solvents F. Cichos, A. Willert, U. Rempel, and C. von Borczyskowski pp 8179–8185 DOI: 10.1021/jp9716694

Role of Intramolecular Torsion and Solvent Dynamics in the Charge-Transfer Kinetics in Triphenylphosphine Oxide Derivatives and DMABN Pascale Changenet, Pascal Plaza, Monique M. Martin, and Yves H. Meyer pp 8186–8194 DOI: 10.1021/jp971743i

Marcus Inverted Region in the Photoinduced Electron Transfer Reactions of Ruthenium(II)−Polypyridine Complexes with Phenolate Ions P. Thanasekaran, T. Rajendran, S. Rajagopal, C. Srinivasan, R. Ramaraj, P. Ramamurthy, and B. Venkatachalapathy pp 8195–8199 DOI: 10.1021/jp971746v

Reaction Mechanism for Light Sensitivity of the Ru(bpy)32+-Catalyzed Belousov−Zhabotinsky Reaction Sándor Kádár, Takashi Amemiya, and Kenneth Showalter pp 8200–8206 DOI: 10.1021/jp971937y

Structures and Energetics of Vn(C6H6)m+ Clusters:  Evidence for a Quintuple-Decker Sandwich Patrick Weis, Paul R. Kemper, and Michael T. Bowers pp 8207–8213 DOI: 10.1021/jp9717249

ESR and ENDOR Studies of Hippuric Acid Single Crystals X-Irradiated at 295 K:  A Reinvestigation Nimir Ali Salih, Audun Sanderud, Einar Sagstuen, Omer I. Eid, and Anders Lund pp 8214–8220 DOI: 10.1021/jp971788j

Dual Fluorescence in Aromatic Nitriles:  The Role of the Charge-Transfer State Andrzej Mordzinski, Andrzej L. Sobolewski, and Donald H. Levy pp 8221–8226 DOI: 10.1021/jp971823m

Resistance of the Bianthrone Radical Anion toward Oxidation by Dioxygen Saba M. Mattar, Ramaswami Sammynaiken, and Alyson D. Stephens pp 8227–8232 DOI: 10.1021/jp9719669

Distinctive Normal Harmonic Vibrations of [2.2]Paracyclophane Susan E. Walden and Daniel T. Glatzhofer pp 8233–8241 DOI: 10.1021/jp9720395 Supporting Info

Electron Addition to Trimethylphosphine Sulfide S. P. MishraM. C. R. Symons pp 8242–8247 DOI: 10.1021/jp9721356

Gas-Phase Reactions of ClONO2 with Cl-(D2O)n=0-3 and NO2- H. Wincel, E. Mereand, and A. W. Castleman, Jr. pp 8248–8254 DOI: 10.1021/jp9701146

“Forbidden” Four-Center Reactions:  Molecular Orbital Considerations for N2 + N2 and N2 + N2+ F. Matthias Bickelhaupt, Roald Hoffmann, and Raphael D. Levine pp 8255–8263 DOI: 10.1021/jp971005u

Atmospheric Chemistry of HFE-7100 (C4F9OCH3):  Reaction with OH Radicals, UV Spectra and Kinetic Data for C4F9OCH2· and C4F9OCH2O2· Radicals, and the Atmospheric Fate of C4F9OCH2O· Radicals T. J. Wallington and W. F. SchneiderJ. Sehested, M. Bilde, J. Platz, O. J. Nielsen, and L. K. ChristensenM. J. Molina, L. T. Molina, and P. W. Wooldridge pp 8264–8274 DOI: 10.1021/jp971353w

Rate Constants for the Reactions of XO3-(H2O)n (X = C, HC, and N) and NO3-(HNO3)n with H2SO4:  Implications for Atmospheric Detection of H2SO4 A. A. Viggiano, John V. Seeley, Paul L. Mundis, John S. Williamson, and Robert A. Morris pp 8275–8278 DOI: 10.1021/jp971768h

Isothermal and Nonisothermal Reaction Kinetics in Solids:  In Search of Ways toward Consensus Sergey Vyazovkin and Charles A. Wight pp 8279–8284 DOI: 10.1021/jp971889h

Mass Spectroscopic Study of the Chemical Reaction Zone in Detonating Liquid Nitromethane Normand C. Blais, Ray Engelke, and Stephen A. Sheffield pp 8285–8295 DOI: 10.1021/jp971928p

Epoxidation of Alkenes by Peroxyl Radicals in the Gas Phase:  Structure−Activity Relationships Moray S. Stark pp 8296–8301 DOI: 10.1021/jp972054+

Electronic Structure Investigation and Nuclear Quadrupole Interactions in β-HMX Ranjit Pati, N. Sahoo, and T. P. DasS. N. Ray pp 8302–8308 DOI: 10.1021/jp970375f

Density Functional Study of the Neutral Hypoxanthine Tautomeric Forms María Eugenia CostasRodolfo Acevedo-Chávez pp 8309–8318 DOI: 10.1021/jp970621n Supporting Info

Structure and Vibrations of the C2P and CNP Radicals and Their Cations Using Density Functional and Coupled Cluster Theories Jamal El-Yazal, Jan M. L. Martin, and Jean-Pierre François pp 8319–8326 DOI: 10.1021/jp970614z

A Potential Function for Intermolecular Interaction in the Acetonitrile Dimer Constructed from ab Initio Data Enrique M. Cabaleiro-Lago and Miguel A. Ríos pp 8327–8334 DOI: 10.1021/jp971084+

Ab Initio Study on the Structure and Splitting of the Uracil Dimer Anion Radical Alexander A. Voityuk and Notker Rösch pp 8335–8338 DOI: 10.1021/jp971187s

Energetics of C20 and C22 Fullerene and Near-Fullerene Carbon Cages M. C. Domene, P. W. Fowler, D. Mitchell, G. Seifert, and F. Zerbetto pp 8339–8344 DOI: 10.1021/jp971324l

DFT Description of Binary Metal Met-Cars TixZryC12 (x + y = 8) and of Some Conformers of the M6C12, M7C12, and M8C13 Clusters (M = Ti, Zr) Jordi Muñoz, Cinta Pujol, Carles Bo, Josep-M. Poblet, Marie-Madeleine Rohmer, and Marc Benard pp 8345–8350 DOI: 10.1021/jp971829b

π-Donor Substituent Effects on Calculated Structures, Spin Properties, and Vibrations of Radical Anions of p-Chloranil, p-Fluoranil, and p-Benzoquinone Scott E. Boesch and Ralph A. Wheeler pp 8351–8359 DOI: 10.1021/jp9719974 Supporting Info

Scavenger Assisted Trapping of Atomic Hydrogen in Si8O12-Cages Michael Päch and Reinhard Stösser pp 8360–8365 DOI: 10.1021/jp970348p

Interaction of Singlet Oxygen with Peroxy and Acylperoxy Radicals A. P. Darmanyan, C. S. Foote, and P. Jardon p 8366 DOI: 10.1021/jp972749a

Issue 45

Infrared Spectra of the Excited States of Coordination Compounds Containing CO Groups:  Bandwidths in Polar and Nonpolar Solvents Ian P. Clark, Michael W. George, and James J. Turner pp 8367–8370 DOI: 10.1021/jp970214b

Considerable Stability and Visible Absorption of the Benzene−Water Hexamer Cluster Anion Toshihiko Maeyama, Takanobu Oikawa, Ko Seguchi, and Naohiko Mikami pp 8371–8373 DOI: 10.1021/jp9721661

Unimolecular Dissociation of HOCl Near Threshold:  Quantum State and Time-Resolved Studies Rhett James Barnes, Gregory Dutton, and Amitabha Sinha pp 8374–8377 DOI: 10.1021/jp972668e

Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms Olaf Wiest, Daniel C. Montiel, and K. N. Houk pp 8378–8388 DOI: 10.1021/jp9717610

Molar Mass Dependence of the Apparent Diffusion Coefficient of Flexible Highly Charged Polyelectrolytes in the Dilute Concentration Regime J. J. Tanahatoe and M. E. Kuil pp 8389–8394 DOI: 10.1021/jp971086u

Benchmarking the Molecular Mechanics−Valence Bond Method:  Photophysics of Styrene and Indene Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, and Michael A. Robb pp 8395–8401 DOI: 10.1021/jp971733h

Radiation Chemical Oxidation of Benzaldehyde, Acetophenone, and Benzophenone S. B. Sharma, M. Mudaliar, and B. S. M. RaoH. Mohan and J. P. Mittal pp 8402–8408 DOI: 10.1021/jp9718717

The Force Field of Porphycene:  A Theoretical and Experimental Approach Karsten Malsch and Georg Hohlneicher pp 8409–8416 DOI: 10.1021/jp971303r

Reactions of Laser-Ablated V, Cr, and Mn Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations on Metal Nitrides and Dinitrogen Complexes Lester Andrews, William D. Bare, and George V. Chertihin pp 8417–8427 DOI: 10.1021/jp971721w

FT-IR (7500−1800 cm-1) Study of Hydrogen-Bond Complexes between Phenols−OH(OD) and Pyridine. Evidence of Proton Transfer in the Second Vibrational Excited State Maria Rospenk and Thérèse Zeegers-Huyskens pp 8428–8434 DOI: 10.1021/jp971859e

Terrylenediimide:  A Novel Fluorophore for Single-Molecule Spectroscopy and Microscopy from 1.4 K to Room Temperature S. Mais, J. Tittel, Th. Basché, and C. BräuchleW. Göhde and H. FuchsG. Müller and K. Müllen pp 8435–8440 DOI: 10.1021/jp9719063

Spectroscopic and Electrochemical Probes of Electronic Coupling in Some Cyanide-Bridged Transition Metal Donor/Acceptor Complexes Murielle A. Watzky, Ariel V. Macatangay, Richard A. Van Camp, Selma E. Mazzetto, Xiaoqing Song, John F. Endicott, and Tione Buranda pp 8441–8459 DOI: 10.1021/jp971914j Supporting Info

Reactions of Cobalt Cluster Anions with Oxygen, Nitrogen, and Carbon Monoxide Elizabeth Kapiloff and Kent M. Ervin pp 8460–8469 DOI: 10.1021/jp972404s

Reaction Kinetics of Muonium with N2O in the Gas Phase James J. Pan, Donald J. Arseneau, Masayoshi Senba, Mee Shelly, and Donald G. Fleming pp 8470–8479 DOI: 10.1021/jp971677k

Chaos in the Oxidation of Formaldehyde and/or Methanol Hiroshi Okamoto, Naoki Tanaka, and Masayoshi Naito pp 8480–8488 DOI: 10.1021/jp971858m

Reactions of H3O+ and H2O+ with Several Fully Halogenated Bromomethanes R. D. Thomas, R. A. Kennedy, C. A. Mayhew, and P. Watts pp 8489–8495 DOI: 10.1021/jp9719624

Absolute Rate Constants for the Reactions of Cl Atoms with CH3Br, CH2Br2, and CHBr3 Kyriakos G. Kambanis, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 8496–8502 DOI: 10.1021/jp9719671

Rate Coefficients for the Gas Phase Reactions of CF3CH2F (HFC-134a) with Chlorine and Fluorine Atoms:  Experimental and ab Initio Theoretical Studies Florent Louis, Abdelmonaem Talhaoui, and Jean-Pierre SawerysynMarie-Thérèse Rayez and Jean-Claude Rayez pp 8503–8507 DOI: 10.1021/jp972001s

Laser-Induced Decomposition of NTO Nancy L. Garland, H. D. Ladouceur, and H. H. Nelson pp 8508–8512 DOI: 10.1021/jp972076w

Rate Constant for the Reaction of OH Radicals with Dichloromethane Eric Villenave, Vladimir L. Orkin, Robert E. Huie, and Michael J. Kurylo pp 8513–8517 DOI: 10.1021/jp9721614

Structure of Cage Amines as Models for Twisted Intramolecular Charge-Transfer States Gottfried Köhler, Karl Rechthaler, and Gottfried GrabnerRoman Luboradzki, Kinga Suwińska, and Krystyna Rotkiewicz pp 8518–8525 DOI: 10.1021/jp9704980

Comparison of Experimental and Theoretical Structures of a Transition State Analogue Used for the Induction of Anti-Cocaine Catalytic Antibodies Edward C. Sherer, Ginger Yang, Gordon M. Turner, George C. Shields, and Donald W. Landry pp 8526–8529 DOI: 10.1021/jp971320g Supporting Info

Binding of Nitric Oxide to First-Transition-Row Metal Cations:  An ab Initio Study Julie L.C. Thomas, Charles W. Bauschlicher, Jr., and Michael B. Hall pp 8530–8539 DOI: 10.1021/jp9714936

Ab Initio Study of the Activation of Ammonia by Co+ M. Hendrickx, M. Ceulemans, K. Gong, and L. Vanquickenborne pp 8540–8546 DOI: 10.1021/jp9716039

Reactions of Laser-Ablated Manganese Atoms with Dioxygen. Infrared Spectra of MnO, OMnO, Mn(O2), (MnO)2, and Higher Oxide Complexes in Solid Argon George V. Chertihin and Lester Andrews pp 8547–8553 DOI: 10.1021/jp971813l

Ionization Energies of Acridine, Phenazine, and Diazaphenanthrenes O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 8554–8564 DOI: 10.1021/jp971910e

Electronic Structure of Thiirene and Silacyclopropene Substituted with Electropositive Groups E. P. F. LeeL. Nyulászi and T. Veszprémi pp 8565–8570 DOI: 10.1021/jp971958s

Correlation Energy, Thermal Energy, and Entropy Effects in Stabilizing Different Secondary Structures of Peptides Kerstin Möhle, Martin Gussmann, Andreas Rost, Renzo Cimiraglia, and Hans-Jörg Hofmann pp 8571–8574 DOI: 10.1021/jp972192z

Issue 46

Investigation of the Excited-State Dynamics of Radical Ions in the Condensed Phase Using the Picosecond Transient Grating Technique Jean-Claude Gumy and Eric Vauthey pp 8575–8580 DOI: 10.1021/jp972066v

Photophysical Properties of (O2(1Δg))2 and O2(1 ) in Solution Phase Pi-Tai Chou, Youn-Chan Chen, Ching-Yen Wei, Shu-Juan Chen, and Hui-Ling LuTai-Huei Wei pp 8581–8586 DOI: 10.1021/jp9718865

Bimolecular Reaction Dynamics of Thiophosgene with O(3P) Atoms K. RavichandranIdelisa Ayala, Yasuyuki Ishikawa, and Brad R. Weiner pp 8587–8592 DOI: 10.1021/jp9718820

Spectroscopy of Hydrothermal Reactions. 7. Kinetics of Aqueous [NH3OH]NO3 at 463−523 K and 27.5 MPa by Infrared Spectroscopy J. W. Schoppelrei and T. B. Brill pp 8593–8596 DOI: 10.1021/jp9723877

Sensitivity-Enhanced Quadrupolar-Echo NMR of Half-Integer Quadrupolar Nuclei. Magnitudes and Relative Orientation of Chemical Shielding and Quadrupolar Coupling Tensors Flemming H. Larsen, Hans J. Jakobsen, Paul D. Ellis, and Niels Chr. Nielsen pp 8597–8606 DOI: 10.1021/jp971547b

Molybdenum Oxide Cluster Ions in the Gas Phase:  Structure and Reactivity with Small Molecules Elena F. Fialko, Andrey V. Kikhtenko, Vladimir B. Goncharov, and Kirill I. Zamaraev pp 8607–8613 DOI: 10.1021/jp971585v

Infrared and Raman Spectra, Conformational Stability, ab Initio Calculations, and Vibrational Assignments for Cyclopropylchlorosilane T. K. Gounev, Jeffery W. Weston, and Shiyu ShenM. Dakkouri and A. Grunvogel-HurstJ. R. Durig pp 8614–8624 DOI: 10.1021/jp971894l

IR Matrix Isolation and ab Initio Identification of Products of the Reactions of CH3Cl and CH3Br with Mg Viktor N. Solov'ev, Gleb B. Sergeev, and Alexandr V. NemukhinStanley K. Burt and Igor A. Topol pp 8625–8630 DOI: 10.1021/jp971968t

Zero Kinetic Energy (ZEKE) Photoelectron Spectroscopic Study of Thioanisole and Its van der Waals Complexes with Argon Tomáš Vondrák, Shin-ichiro Sato, Vladimír Špirko, and Katsumi Kimura pp 8631–8638 DOI: 10.1021/jp9721558

Molecular Dynamics Study of Two-Component Systems:  The Shape and Surface Structure of Water/Ethanol Droplets Mounir Tarek and Michael L. Klein pp 8639–8642 DOI: 10.1021/jp972278s

A Kinetic and Product Study of the Hydrolysis of ClONO2 on Type Ia Polar Stratospheric Cloud Materials at 185 K Stephen B. Barone, Mark A. Zondlo, and Margaret A. Tolbert pp 8643–8652 DOI: 10.1021/jp971107k

Experiments and Theory on the Thermal Decomposition of CHCl3 and the Reactions of CCl2 S. S. Kumaran, M.-C. Su, K. P. Lim, J. V. Michael, and S. J. KlippensteinJ. DiFelice, P. S. Mudipalli, and J. H. KieferDavid A. DixonKirk A. Peterson pp 8653–8661 DOI: 10.1021/jp971723g

Direct Measurement of the Rate Coefficient for the CH2=C(CH3)C(O)O2 + NO Reaction Using Chemical Ionization Mass Spectrometry Joost A. de Gouw and Carleton J. Howard pp 8662–8667 DOI: 10.1021/jp972107n

Controlling Electrochemical Chaos in the Copper−Phosphoric Acid System I. Z. Kiss and V. GáspárL. NyikosP. Parmananda pp 8668–8674 DOI: 10.1021/jp972240f

Ab Initio Study of RDX Decomposition Mechanisms Christine J. Wu and Laurence E. Fried pp 8675–8679 DOI: 10.1021/jp970678+

Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations? Nohad Gresh pp 8680–8694 DOI: 10.1021/jp9713423

Theoretical Studies of Carbocations in Ion Pairs. 1.1 The 2-Propyl Cation Dan Frcaşiu and Dan Hâncu pp 8695–8700 DOI: 10.1021/jp9714680

Assessment of Modified Gaussian-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga−Kr P. C. Redfern, J.-P. Blaudeau, and L. A. Curtiss pp 8701–8705 DOI: 10.1021/jp971491l

An ab Initio Study of Nucleophilic Attack of Trimethyl Phosphate:  Factors Influencing Site Reactivity Nai-yuan Chang and Carmay Lim pp 8706–8713 DOI: 10.1021/jp9718616

Structure, Bonding, and Heats of Formation of Silatitanacyclobutanes Vassiliki-Alexandra Glezakou and Mark S. Gordon pp 8714–8719 DOI: 10.1021/jp971653d

Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers Betsy M. Rice and Cary F. Chabalowski pp 8720–8726 DOI: 10.1021/jp972062q Supporting Info

Is an Extremely Low-Field Proton Signal in the NMR Spectrum Conclusive Evidence for a Low-Barrier Hydrogen Bond? Mireia Garcia-Viloca, Ricard Gelabert, Angels González-Lafont, Miquel Moreno, and José M. Lluch pp 8727–8733 DOI: 10.1021/jp972335h

A Contribution to the Understanding of Carbonyl Migration in Mn2(CO)10 via the Pairwise Exchange Mechanism Stephen A. Decker, Oreola Donini, and Mariusz Klobukowski pp 8734–8740 DOI: 10.1021/jp972355j

Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2 Yao-Yuan Chuang and Donald G. Truhlar p 8741 DOI: 10.1021/jp972798n

Infrared Absorption Probing of the Cl + C2H4 Reaction:  Direct Measurement of Arrhenius Parameters for Hydrogen Abstraction Jeffrey S. Pilgrim and Craig A. Taatjes p 8741 DOI: 10.1021/jp972981g

Issue 47

Ultrafast X-ray and Electron Diffraction:  Theoretical Considerations M. Ben-Nun, Jianshu Cao, and Kent R. Wilson pp 8743–8761 DOI: 10.1021/jp971764c

Accurate Theoretical Prediction of Relative Energy:  Barriers to Linearity, Inversion, and Internal Rotation in Polyatomic Molecules Jae Shin Lee pp 8762–8767 DOI: 10.1021/jp971974p

Transient Absorption and Time-Resolved Raman Study of the Photophysics of 4-Phenylpyridine in Solution G. Buntinx, R. Naskrecki, and C. DidierjeanO. Poizat pp 8768–8777 DOI: 10.1021/jp972250g

Vibrational−Rotational Spectra of HNS, NSH, and Their Ions:  A Theoretical Study Peter Gersdorf pp 8778–8782 DOI: 10.1021/jp9710190

Vibrational Frequencies and Conformational Stability of 1,4-Cyclohexanedione in the Gas Phase As Studied by Infrared and Raman Spectroscopy and ab Initio Calculations Toru Egawa, Arnold del Rosario, Kevin Morris, and Jaan Laane pp 8783–8787 DOI: 10.1021/jp971339j Supporting Info

Infrared Spectroscopy of the C4 Anion:  Reassignment of the 1699.8 cm-1 Band J. Szczepanski and M. ValaL. N. Shen, P. A. Withey, and W. R. M. Graham pp 8788–8792 DOI: 10.1021/jp971884k

Reactions of Laser-Ablated Cobalt Atoms with O2. Infrared Spectra of Cobalt Oxides in Solid Argon George V. Chertihin, Angelo Citra, and Lester AndrewsCharles W. Bauschlicher, Jr. pp 8793–8802 DOI: 10.1021/jp972022m

Study of Consecutive Biradicals from 2-Hydroxy-2,12-dimethylcyclododecanone by TR-CIDNP, TREPR, and Laser Flash Photolysis Olga B. Morozova, Alexandra V. Yurkovskaya, Yuri P. Tsentalovich, Renad Z. Sagdeev, Tina Wu, and Malcolm D. E. Forbes pp 8803–8808 DOI: 10.1021/jp9711196

Influence of Molecular Structure on the Rate of Intersystem Crossing in Flexible Biradicals Yuri P. Tsentalovich, Olga B. Morozova, Nikolai I. Avdievich, Gennady S. Ananchenko, Alexandra V. Yurkovskaya, Jonathan D. Ball, and Malcolm D. E. Forbes pp 8809–8816 DOI: 10.1021/jp972717n

Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface H. Szichman, M. Baer, and A. J. C. Varandas pp 8817–8821 DOI: 10.1021/jp9717608

Peroxynitric Acid Decay Mechanisms and Kinetics at Low pH Jean-Michel Régimbal and Michael Mozurkewich pp 8822–8829 DOI: 10.1021/jp971908n

Temperature and Pressure Dependence of the Rate Constant for the ClO + NO2 Reaction Carl J. Percival, Geoffrey D. Smith, Luisa T. Molina, and Mario J. Molina pp 8830–8833 DOI: 10.1021/jp971907v

Rh(III)-Photosensitized Interconversion of Norbornadiene and Quadricyclane Gregory W. Sluggett, Nicholas J. Turro, and Heinz D. Roth pp 8834–8838 DOI: 10.1021/jp972007h Supporting Info

FTIR and Mass-Spectrometric Measurements of the Rate Constant for the C6H5 + H2 Reaction J. Park, I. V. Dyakov, and M. C. Lin pp 8839–8843 DOI: 10.1021/jp972162w

Activation of Peptide Ions by Blackbody Radiation:  Factors That Lead to Dissociation Kinetics in the Rapid Energy Exchange Limit William D. Price and Evan R. Williams pp 8844–8852 DOI: 10.1021/jp9722418

Ground- and Excited-State Properties of Molecular Complexes between Adenine and 2,7-Diazapyrene and Its N-Methylated Cations Hans-Christian Becker, Anders Broo, and Bengt Nordén pp 8853–8860 DOI: 10.1021/jp971082p

Structure of Liquid N-Methylacetamide:  Temperature Dependence of NMR Chemical Shifts and Quadrupole Coupling Constants R. LudwigF. Weinhold and T. C. Farrar pp 8861–8870 DOI: 10.1021/jp971360k

Quantum Chemical Study of the Different Forms of Nitric Acid Monohydrate Gergely Tóth pp 8871–8876 DOI: 10.1021/jp971492d

Dynamics of the Four-Atom BO + H2 → HBO + H Reaction:  Potential Energy Surface and Reaction Selectivity from QCT Calculations J. Sogas, M. Albertí, X. Giménez, R. Sayós, and A. Aguilar pp 8877–8886 DOI: 10.1021/jp971561o

Bond Characterization of Chromium−Fischer Carbene Complexes:  A Combined Study of Experiment and Theory Chih-Chieh Wang, Yu Wang, Hui-Jean Liu, Kuan-Jiuh Lin, Liang-Kuei Chou, and Kin-Shing Chan pp 8887–8901 DOI: 10.1021/jp971848l Supporting Info

Excitation and Stability of Ultrahigh Rydberg States in Stray Electric Fields Paolo Bellomo, David Farrelly, and T. Uzer pp 8902–8907 DOI: 10.1021/jp9719319

Solid-State NMR and Density Functional Investigation of Carbon-13 Shielding Tensors in Metal−Olefin Complexes Robert Havlin, Michael McMahon, Ranjani Srinivasan, Hongbiao Le, and Eric Oldfield pp 8908–8913 DOI: 10.1021/jp972058e

Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes:  A Density Functional Study Carme Rovira, Karel Kunc, Jürg Hutter, Pietro Ballone, and Michele Parrinello pp 8914–8925 DOI: 10.1021/jp9722115

Periodic Hartree−Fock Study of LixTiS2, 0 ≤ x ≤ 1:  The Structural, Elastic, and Electronic Effects of Lithium Intercalation in TiS2 D. G. Clerc and R. D. PoshustaA. C. Hess pp 8926–8931 DOI: 10.1021/jp9618789

Rydberg States of H4 Michael R. Nelson, Michael G. Cobb, and Raymond F. Borkman pp 8932–8934 DOI: 10.1021/jp9720909

Application of Isodesmic Reactions to the Calculation of the Enthalpies of H• and OH• Addition to DNA Bases:  Estimated Heats of Formation of DNA Base Radicals and Hydrates Anny-Odile Colson, David Becker, Isaac Eliezer, and Michael D. Sevilla pp 8935–8941 DOI: 10.1021/jp972243s Supporting Info

Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory M. Mohr and H. ZipseD. Marx and M. Parrinello pp 8942–8948 DOI: 10.1021/jp972344q

Successive OH Binding Energies of M(OH)n+ for n = 1−3 and M = Sc, Ti, V, Co, Ni, and Cu Alessandra Ricca and Charles W. Bauschlicher, Jr. pp 8949–8955 DOI: 10.1021/jp972531o

Molecular Structure and C−O Stretch Frequencies of the Cobalt Carbonyls Co(CO)n, n = 1, 4, As Studied by Density Functional Theory Hege Ryeng, Odd Gropen, and Ole Swang pp 8956–8958 DOI: 10.1021/jp9728565

Some Hazards of Electronegativity Correlations Rosa BecerraRobin Walsh pp 8959–8963 DOI: 10.1021/jp9723271

Comments on “Stirring Effects and Phase-Dependent Inhomogeneity in Chemical Oscillations:  The Belousov−Zhabotinsky Reaction in a CSTR” Vladimir K. Vanag pp 8964–8965 DOI: 10.1021/jp971182v

Reply to Comments on “Stirring Effects and Phase-Dependent Inhomogeneity in Chemical Oscillations:  The Belousov−Zhabotinsky Reaction in a CSTR” Michael Menzinger and Fathei Ali p 8966 DOI: 10.1021/jp972706u

Issue 48

Activation Energies and Softness Additivity José L. Gázquez pp 8967–8969 DOI: 10.1021/jp971950i

Conformational and Energetic Analysis of Saturated Organic Ring Compounds by 2 + 1 Resonance-Enhanced Multiphoton Ionization Spectroscopy Alan R. Potts and Tomas Baer pp 8970–8978 DOI: 10.1021/jp972616p

Ultrafast Formation of a Three-Electron-Bonded Radical Anion (CH3SSCH3-) in a Liquid Organic Sulfur Compound Y. Gauduel, J. L. Marignier, J. Belloni, and H. Gelabert pp 8979–8986 DOI: 10.1021/jp9720754

Effect of Isotopic Substitution on the Electron Spin Dynamics of the CH3Ċ(COOH)2 Radical in X-Irradiated Methyl Malonic Acid Powder:  Intrinsic Potentials and Activation Energies Anders R. Sørnes, Nikolas P. Benetis, Roland Erickson, Abdallah S. Mahgoub, Lennart Eberson, and Anders Lund pp 8987–8994 DOI: 10.1021/jp972067n

Terahertz Laser Vibration−Rotation Tunneling Spectroscopy and Dipole Moment of a Cage Form of the Water Hexamer K. Liu, M. G. Brown, and R. J. Saykally pp 8995–9010 DOI: 10.1021/jp9707807 Supporting Info

Terahertz Laser Spectroscopy of the Water Pentamer:  Structure and Hydrogen Bond Rearrangement Dynamics K. Liu, M. G. Brown, J. D. Cruzan, and R. J. Saykally pp 9011–9021 DOI: 10.1021/jp970781z Supporting Info

Terahertz Laser Vibration−Rotation Tunneling Spectroscopy of the Water Tetramer Jeff D. Cruzan, Mark R. Viant, Mac G. Brown, and Richard J. Saykally pp 9022–9031 DOI: 10.1021/jp970782r

Pseudorotation in Water Trimer Isotopomers Using Terahertz Laser Spectroscopy Mark R. Viant, Jeff D. Cruzan, Don D. Lucas, Mac G. Brown, Kun Liu, and Richard J. Saykally pp 9032–9041 DOI: 10.1021/jp970783j

Vibrational Overtone Spectroscopy of Cycloheptatriene A. V. Fedorov and D. L. Snavely pp 9042–9049 DOI: 10.1021/jp970771y

Solvent and Solvent Density Effects on the Spectral Shifts and the Bandwidths of the Absorption and the Resonance Raman Spectra of Phenol Blue T. Yamaguchi, Y. Kimura, and N. Hirota pp 9050–9060 DOI: 10.1021/jp971310f

A Study on Delocalization of MLCT Excited States by Rigid Bridging Ligands in Homometallic Dinuclear Complexes of Ruthenium(II) Leif Hammarström, Francesco Barigelletti, Lucia Flamigni, Maria Teresa Indelli, Nicola Armaroli, Giuseppe Calogero, Massimo Guardigli, Angelique Sour, Jean-Paul Collin, and Jean-Pierre Sauvage pp 9061–9069 DOI: 10.1021/jp971875b

The van der Waals Complex between Boron Trifluoride and Methyl Fluoride:  An Infrared and ab Initio Study B. J. van der Veken and E. J. Sluyts pp 9070–9076 DOI: 10.1021/jp972078g

Reactions of Pulsed-Laser-Evaporated Thallium Atoms with O2. Matrix Infrared Spectra of New TlO2 Species. Trends in Group 13 Dioxides and Dioxide Anions Lester Andrews, Gary P. Kushto, and Jason T. YusteinEdet Archibong, Richard Sullivan, and Jerzy Leszczynski pp 9077–9084 DOI: 10.1021/jp9723325

Reactions of Laser-Ablated Scandium Atoms with Dioxygen. Infrared Spectra of ScO, OScO, (O2)ScO, (ScO)2, and Sc(O2)2 in Solid Argon George V. Chertihin and Lester AndrewsMarzio Rosi and Charles W. Bauschlicher, Jr. pp 9085–9091 DOI: 10.1021/jp972482f

The Peroxy Radical as Hydrogen Bond Donor and Hydrogen Bond Acceptor. A Matrix Isolation Study Bengt Nelander pp 9092–9096 DOI: 10.1021/jp972502d

Theoretical Studies of Competitive Gas-Phase SN2 and E2 Reactions of NCCH2CH2Cl with OH- and SH- Dong Soo Chung, Chang Kon Kim, Bon-Su Lee, and Ikchoon Lee pp 9097–9104 DOI: 10.1021/jp970975e

A Kinetic Study on the Reaction of CHF3 with H at High Temperatures Kazuo Takahashi, Yasuyuki Yamamori, and Tadaaki Inomata pp 9105–9110 DOI: 10.1021/jp971300e

Experimental and Theoretical Studies of the Reaction of Al Atoms with OCS and CS2 Miriam R. Pérez, Yasuyuki Ishikawa, and Brad R. Weiner pp 9111–9117 DOI: 10.1021/jp971485p

Rate Constants for the Reactions of OH with HFC-245cb (CH3CF2CF3) and Some Fluoroalkenes (CH2CHCF3, CH2CFCF3, CF2CFCF3, and CF2CF2) Vladimir L. Orkin, Robert E. Huie, and Michael J. Kurylo pp 9118–9124 DOI: 10.1021/jp971994r

Determination of the Product Branching Fraction for HNF in the Reaction of HN3 with F Kevin B. Hewett and D. W. Setser pp 9125–9131 DOI: 10.1021/jp9721560

Enhancement of the Production Rate in Chemical Reactions with Thresholds W. Hohmann, D. Lebender, J. Müller, N. Schinor, and F. W. Schneider pp 9132–9136 DOI: 10.1021/jp9722667

Kinetic Studies of OH Reactions with a Series of Methyl Esters S. Le Calvé, G. Le Bras, and A. Mellouki pp 9137–9141 DOI: 10.1021/jp972369p

Theoretical Study of the Ionization of Phenol−Water and Phenol−Ammonia Hydrogen-Bonded Complexes Mariona Sodupe, Antonio Oliva, and Juan Bertrán pp 9142–9151 DOI: 10.1021/jp970571m

Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies Johan Smets, Dayle M. A. Smith, Yasser Elkadi, and Ludwik Adamowicz pp 9152–9156 DOI: 10.1021/jp971396c

Homogeneous Chemistry in Lean-Burn Exhaust Mixtures Julian Smith and Jonathan PhillipsAlan Graham, Raymond Steele, Antonio Redondo, and James Coons pp 9157–9162 DOI: 10.1021/jp9716647

Contribution of Many-Body Terms to the Energy for Small Water Clusters:  A Comparison of ab Initio Calculations and Accurate Model Potentials Matthew P. Hodges and Anthony J. StoneSotiris S. Xantheas pp 9163–9168 DOI: 10.1021/jp9716851

Solid-State 13C NMR Measurements in Methoxynaphthalenes:  Determination of the Substituent Chemical Shift Effects in the Principal Values Anita M. Orendt, Jian Zhi Hu, Yi-Jin Jiang, Julio C. Facelli, Wei Wang, Ronald J. Pugmire, Chaohui Ye, and David M. Grant pp 9169–9175 DOI: 10.1021/jp972212x

Thermal and Magnetic Properties of Coronene and Related Molecules Jerome M. Schulman and Raymond L. Disch pp 9176–9179 DOI: 10.1021/jp972391i

Gas-Phase Conformational Analysis of 1,4,7-Trithiacyclononane Brian J. Drouin, Nadine E. Gruhn, John F. Madden, Stephen G. Kukolich, Michael Barfield, and Richard S. Glass pp 9180–9184 DOI: 10.1021/jp9725442

NMR Properties of Formamide:  A First Principles and Experimental Study Juha Vaara, Jaakko Kaski, Jukka Jokisaari, and Peter Diehl p 9185 DOI: 10.1021/jp9726753

Issue 49

Inverse Kinetic Isotope Effect in the Reaction of Atomic Chlorine with C2H4 and C2D4 J. Stutz, M. J. Ezell, and B. J. Finlayson-Pitts pp 9187–9190 DOI: 10.1021/jp972935g

Prediction of Singlet−Triplet Splittings for Aryne Biradicals from 1H Hyperfine Interactions in Aryl Radicals Christopher J. CramerRobert R. Squires pp 9191–9194 DOI: 10.1021/jp973119b

Electronic Quenching of OH A 2Σ+ (v‘ = 0, 1) in Complexes with Hydrogen and Nitrogen Marsha I. Lester, Richard A. Loomis, and Rebecca L. SchwartzStephen P. Walch pp 9195–9206 DOI: 10.1021/jp9727557

Proton NMR Relaxation in Six-Coordinate Low-Spin Iron(III) Tetraphenylporphyrinates:  Temperature Dependence of Proton Relaxation Rates and Interpretation of NOESY Experiments Konstantin I. Momot and F. Ann Walker pp 9207–9216 DOI: 10.1021/jp972194j Supporting Info

Gateway Modes in the Collisional Energy Transfer from Highly Vibrationally Excited CS2 György Lendvay pp 9217–9223 DOI: 10.1021/jp972150a

Nonintuitive Asymmetry in the Three-Body Photodissociation of CH3COCN Simon W. North, Andrew J. Marr, Alan Furlan, and Gregory E. Hall pp 9224–9232 DOI: 10.1021/jp972293x

Time-Resolved Studies of Fluorescence Quenching in Supercritical Carbon Dioxide:  System Dependence in the Enhancement of Bimolecular Reaction Rates at Near-Critical Densities Christopher E. Bunker and Ya-Ping SunJames R. Gord pp 9233–9239 DOI: 10.1021/jp9727512

Far-Infrared Spectrum, ab Initio Calculations, Conformational Energy Differences, Barriers to Internal Rotation, and r0 Structure of Propanal J. R. Durig, Gamil A. Guirgis, Stephen Bell, and W. E. Brewer pp 9240–9252 DOI: 10.1021/jp971106s

Substituent and Matrix Effects on the Excited Triplet States of 1,4-Naphthoquinones Takuji Shimokage, Tadaaki Ikoma, Kimio Akiyama, and Shozo Tero-KubotaMinoru Yamaji and Haruo Shizuka pp 9253–9256 DOI: 10.1021/jp971818i

Intracluster Ion−Molecule Reactions of Phenylsilane Dimer Cation following the Charge Resonance Band Excitation Haruki Ishikawa, Jun-ichi Hashimoto, and Naohiko Mikami pp 9257–9259 DOI: 10.1021/jp971944m

Photochemical Reaction of Ozone with 2-Iodopropane and the Four Polyfluoroiodoethanes C2F5I, CF3CH2I, CF2HCF2I, and CF3CFHI in Solid Argon at 14 K. FTIR Spectra of the Iodoso-Intermediates (Z−IO), the Iodyl-Intermediates (Z−IO2), and the Various Complexes (CH3)2C=O···HI, CF3C(O)H···XI, CF2HC(O)F···IF, and CF3C(O)F···XI (Where X = H or F) Robin J. H. Clark, Jonathan R. Dann, and Loraine J. Foley pp 9260–9271 DOI: 10.1021/jp972139a

Free Jet Absorption Millimeter Wave Spectrum and van der Waals Potential Energy Surface of the Pyridazine−Argon Adduct Walther Caminati, Aldo Millemaggi, and Paolo G. FaveroJan Makarewicz pp 9272–9275 DOI: 10.1021/jp972237w

Molecular Relaxation in Supersonic Free Jets of N2 and CH4 from Stimulated Raman Spectroscopy and Time-of-Flight Measurements L. Abad, D. Bermejo, V. J. Herrero, J. Santos, and I. Tanarro pp 9276–9285 DOI: 10.1021/jp9722770

Resonance Raman Investigation of the MLCT Transition in [Pt(dppm)2(PhCC)2] and the MMLCT Transition in [Pt2(μ-dppm)2(μ-PhCC)(PhCC)2]+ Wai Ming Kwok, David Lee Phillips, Phyllis Kok-Yan Yeung, and Vivian Wing-Wah Yam pp 9286–9295 DOI: 10.1021/jp972374t

C6- Carbon Cluster Anion:  An Infrared Absorption and Resonance Raman Isotopic Study Jan Szczepanski, Edward Auerbach, and Martin Vala pp 9296–9301 DOI: 10.1021/jp972547e

Complete Structure of the Anti Rotamer of 1,2-Difluoroethane from High-Resolution Infrared Spectroscopy Norman C. Craig, Anthony Chen, and Ki Hwan SuhStefan Klee, Georg C. Mellau, Brenda P. Winnewisser, and Manfred Winnewisser pp 9302–9308 DOI: 10.1021/jp972687o Supporting Info

Photoinduced Nucleation of CS2 Vapor in a Flow Photochemical Reactor Honghai He and Richard H. Heist pp 9309–9313 DOI: 10.1021/jp963842m

Linkage Isomerism and the Relativistic Effect in Interaction of Lanthanoid and Carbon Monoxide Gongyi Hong, Xianjie Lin, Lemin Li, and Guangxian Xu pp 9314–9317 DOI: 10.1021/jp970718+

Some New Aspects of Product Distribution Functions for Three-Atom Unimolecular Reactions Performed in Beam Experiments L. Bonnet and J. C. Rayez pp 9318–9326 DOI: 10.1021/jp9712009

Absolute Rate Constants for Allylic Abstraction of Hydrogen by Atomic Hydrogen Dennis D. Tanner, Liying Zhang, and Pramod Kandanarachchi pp 9327–9332 DOI: 10.1021/jp971415i

UV−Visible Absorption Spectroscopy To Examine Shock-Induced Decomposition in Neat Nitromethane J. M. Winey and Y. M. Gupta pp 9333–9340 DOI: 10.1021/jp971833n

Shock Tube Study of the Reaction of H Atoms with TiCl4 J. Herzler and P. Roth pp 9341–9343 DOI: 10.1021/jp9718414

XeO+ and XeOH+ Ions:  A New Class of Powerful Oxidative Oxygenating Agents in the Gas Phase Antonello Filippi, Anna Troiani, and Maurizio Speranza pp 9344–9350 DOI: 10.1021/jp9718818

Rate Constants and Branching Ratios for the Reactions of Selected Atmospheric Primary Cations with n-Octane and Isooctane (2,2,4-Trimethylpentane) Susan T. Arnold, A. A. Viggiano, and Robert A. Morris pp 9351–9358 DOI: 10.1021/jp972106v

Uptake of Nitrosyl Chloride (NOCl) by Aqueous Solutions V. Scheer, A. Frenzel, W. Behnke, and C. ZetzschL. Magi, Ch. George, and Ph. Mirabel pp 9359–9366 DOI: 10.1021/jp972143m

Bistability without Hysteresis in Chemical Reaction Systems:  A Theoretical Analysis of Irreversible Transitions between Multiple Steady States Gianluca M. Guidi and Albert Goldbeter pp 9367–9376 DOI: 10.1021/jp972244k

Kinetic Study of the Reaction of Ir(a4F9/2) with CH4, O2, and N2O Mark L. Campbell pp 9377–9381 DOI: 10.1021/jp9722723

Kinetic and Mechanistic Study of the Reaction of Atomic Chlorine with Methyl Iodide over the Temperature Range 218−694 K Y. V. Ayhens and J. M. NicovichM. L. McKeeP. H. Wine pp 9382–9390 DOI: 10.1021/jp9727097

Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes Nobuyuki Matsuzawa and Jun'etsu SetoDavid A. Dixon pp 9391–9398 DOI: 10.1021/jp952465v

Through-Resonance Assisted Ionic Hydrogen Bonding in 5-Nitro-N-salicylideneethylamine Tadeusz Marek Krygowski, Krzysztof Woźniak, Romana Anulewicz, Dorota Pawlak, Waclaw Kolodziejski, Eugeniusz Grech, and Anna Szady pp 9399–9404 DOI: 10.1021/jp970814a Supporting Info

Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical David A. Dixon and David FellerKirk A. Peterson pp 9405–9409 DOI: 10.1021/jp970964l

Ab Initio Study of the Relative Energies and Properties of Fluoroborazines James K. Parker and Steven R. Davis pp 9410–9414 DOI: 10.1021/jp971144b

Theoretical Study on 1,2-Dihydroxybenzene and 2-Hydroxythiophenol:  Intramolecular Hydrogen Bonding Gyusung ChungOhyun Kwon and Younghi Kwon pp 9415–9420 DOI: 10.1021/jp971464v

Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene M. Olzmann, E. Kraka, D. Cremer, R. Gutbrod, and S. Andersson pp 9421–9429 DOI: 10.1021/jp971663e Supporting Info

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N2O + OH Steven W. Bunte, Betsy M. Rice, and Cary F. Chabalowski pp 9430–9438 DOI: 10.1021/jp971716s Supporting Info

Third-Harmonic Generation in Mixed-Valent Ru−Pyrazine Chains:  A Theoretical Study Alessandro Ferretti, Alessandro Lami, and Giovanni Villani pp 9439–9444 DOI: 10.1021/jp9718313

Diamond Nucleation on Hexagonal Boron Nitride:  A Theoretical Investigation of the Influence of Nearest Substituents M. CarboneK. Larsson and J.-O. Carlsson pp 9445–9448 DOI: 10.1021/jp971843o

Accurate Enthalpies of Formation for CrX(g), X = O, OH, and F. A Computational Study Øystein Espelid and Knut J. Børve pp 9449–9456 DOI: 10.1021/jp9718921

Unusual Hydrogen Bonds:  H···π Interactions Isabel Rozas, Ibon Alkorta, and José Elguero pp 9457–9463 DOI: 10.1021/jp971893t

Bond Energies and Hardness Differences José L. Gázquez pp 9464–9469 DOI: 10.1021/jp971933t

Theoretical Study of the Thermochemistry of Molecules in the Si−B−H−Cl System Pauline HoMichael E. Colvin and Carl F. Melius pp 9470–9488 DOI: 10.1021/jp971947z Supporting Info

Thioguanine and Thiouracil:  Hydrogen-Bonding and Stacking Properties J. Šponer, J. Leszczynski, and P. Hobza pp 9489–9495 DOI: 10.1021/jp9720404

Electronic and Magnetic Properties of Neutral and Charged Quinone and Plastoquinone Radicals Leif A. Eriksson, Fahmi Himo, Per E. M. Siegbahn, and Gerald T. Babcock pp 9496–9504 DOI: 10.1021/jp9720451

Enthalpies of Formation and Group Additivity of Alkyl Peroxides and Trioxides Tsan H. Lay and Joseph W. Bozzelli pp 9505–9510 DOI: 10.1021/jp972103i

High-Pressure Effect on One- and Two-Photon-Excited Fluorescence of Organic Molecules in Solid Polymers Z. A. Dreger, G. Yang, J. O. White, Y. Li, and H. G. Drickamer pp 9511–9519 DOI: 10.1021/jp972187v

On the Relation between Bonding and the Spin−Orbit Interaction in BNe:  the C2Δ and 14Π States Karl Sohlberg and David R. Yarkony pp 9520–9524 DOI: 10.1021/jp9722420

Gas-Phase Basicities and Acidities of Ethyl-, Vinyl-, and Ethynylarsine. An Experimental and Theoretical Study Jean-Claude GuilleminMichèle Decouzon, Pierre-Charles Maria, and Jean-François GalOtilia Mó and Manuel Yáñez* pp 9525–9530 DOI: 10.1021/jp972411g

Electronic Distribution in the Metal-to-Ligand Charge Transfer (MLCT) Excited States of [(4,4‘-(X)2bpy)(CO)3ReI(4,4‘-bpy)ReI(CO)3(4,4‘-(X)2bpy)]2+ (X = H, CH3). Application of Time-Resolved Infrared and Resonance Raman Spectroscopies Kristin M. Omberg, Jon R. Schoonover, and Thomas J. Meyer pp 9531–9536 DOI: 10.1021/jp972522f

Quadrupolar Relaxation of 21Ne, 83Kr, and 131Xe Dissolved in Acetonitrile. A Molecular Dynamics Study Michael OdeliusManfred HolzAatto Laaksonen pp 9537–9544 DOI: 10.1021/jp972506i

Ab Initio Study of the Electronic Structure of XSO and XSO2 (X = F, Cl) Radicals Zhuangjie Li pp 9545–9550 DOI: 10.1021/jp972572k

Theoretical Analysis of the Bonding between CO and Positively Charged Atoms Anthony J. Lupinetti, Stefan Fau, Gernot Frenking, and Steven H. Strauss pp 9551–9559 DOI: 10.1021/jp972657l

Improved Theoretical π−π* Absorption and Circular Dichroic Spectra of Helical Polypeptides Using New Polarizabilities of Atoms and NC‘O Chromophores Kimberly A. Bode and Jon Applequist p 9560 DOI: 10.1021/jp9731056

Issue 50

Electron Affinity of Some Endohedral Lanthanide Fullerenes Olga V. Boltalina, Ilya N. Ioffe, Igor D. Sorokin, and Lev N. Sidorov pp 9561–9563 DOI: 10.1021/jp972643f

Effects of Pressure and Temperature on the Dynamics of Liquid tert-Butyl Alcohol C. R. Yonker, S. L. Wallen, B. J. Palmer, and B. C. Garrett pp 9564–9570 DOI: 10.1021/jp972154f

Tb3+ Luminescence in Tb-Doped and Tb/Gd-Doped CsCdBr3 Crystals:  5D4→5D3 Cross-Relaxation Rates in Tb3+ Pairs P. Stanley May and K. Devon Sommer pp 9571–9577 DOI: 10.1021/jp972199g

Ultrafast Dynamics of Liquid Anilines Studied by the Optical Kerr Effect Neil A. Smith, Shujie Lin, and Stephen R. MeechHideaki Shirota and Keitaro Yoshihara pp 9578–9586 DOI: 10.1021/jp9722925

Reexamination of Chirped Pulse Control of Wave Packet Motion in NaI Hui Tang and Stuart A. Rice pp 9587–9593 DOI: 10.1021/jp9724885

Practical Aspects of Aligning Asymmetric Top Molecules via Single-Photon Excitation:  An Application to S1 ← S0 Excitation of Glyoxal Miles J. Weida and Charles S. Parmenter pp 9594–9602 DOI: 10.1021/jp972550y

Collisional Relaxation of Highly Vibrationally Excited cis-ClFC=CFCl Prepared by Multiphoton Excitation Eduardo A. Coronado and Juan C. Ferrero pp 9603–9609 DOI: 10.1021/jp972641v

NMR Shieldings in Benzoyl and 2-Hydroxybenzoyl Compounds. Experimental versus GIAO Calculated Data Heike Lampert, Werner Mikenda, Alfred Karpfen, and Hanspeter Kählig pp 9610–9617 DOI: 10.1021/jp970280d

Vibrational Absorption Intensities in Chemical Analysis. 9. The Near-Infrared Spectra of Methyl Branched Alkanes Malcolm E. Parker and Derek SteeleMartin J. C. Smith pp 9618–9631 DOI: 10.1021/jp970834c

Hydration of Bromide Ion in Supercritical Water:  An X-ray Absorption Fine Structure and Molecular Dynamics Study Scott L. Wallen, Bruce J. Palmer, David M. Pfund, and John L. FultonMatthew Newville, Yanjun Ma, and Edward A. Stern pp 9632–9640 DOI: 10.1021/jp971361c Supporting Info

Perchlorovinylsilane (Cl2C=CCl−SiCl3):  Conformational Structure, Vibrational Analysis, and Torsional Potential Determined by Gas-Phase Electron Diffraction, ab Initio Calculations, and Variable Temperature Raman Spectroscopy Tore H. Johansen, Kolbjørn Hagen, Karl Hassler, Alan Richardson, Uwe Pätzold, and Reidar Stølevik pp 9641–9649 DOI: 10.1021/jp971686t Supporting Info

An IR Matrix Isolation and DFT Theoretical Study of the First Steps of the Ti(0) Ethylene Reaction: Vinyl Titanium Hydride and Titanacyclopropene Yu Kang Lee and Laurent ManceronImre Pápai pp 9650–9659 DOI: 10.1021/jp971870e

Reactions of Laser-Ablated Al, Ga, In, and Tl Atoms with Hydrogen Cyanide in Excess Argon. Matrix Infrared Spectra and Density Functional Theory Calculations on New Cyanide and Isocyanide Products Dominick V. Lanzisera and Lester Andrews pp 9660–9665 DOI: 10.1021/jp972333x

Reactions of Laser-Ablated Mg, Ca, Sr, and Ba Atoms with Hydrogen Cyanide in Excess Argon. Matrix Infrared Spectra and Density Functional Calculations on Novel Isocyanide Products Dominick V. Lanzisera and Lester Andrews pp 9666–9672 DOI: 10.1021/jp972098i

Photophysical Properties of Squaraine Derivatives:  Evidence for Charge Separation Claudia Cornelissen-Gude, Wolfgang Rettig, and René Lapouyade pp 9673–9677 DOI: 10.1021/jp971577e

Enhancing the Performance of Spontaneously Oscillatory Chemical Reactions K. OtawaraL. T. Fan pp 9678–9680 DOI: 10.1021/jp972052p

Temperature and Pressure Dependence of the Multichannel Rate Coefficients for the CH3 + OH System R. De Avillez Pereira, D. L. Baulch, M. J. Pilling, S. H. Robertson, and G. Zeng pp 9681–9693 DOI: 10.1021/jp972140+

Absolute Determination of the Temperature Behavior of the NO2 + NO3 +(M) ↔ N2O5 + (M) Equilibrium I. Wängberg, T. Etzkorn, I. Barnes, U. Platt, and K. H. Becker pp 9694–9698 DOI: 10.1021/jp972203o

Reactive Scattering of OD Radicals with ICl and Br2 Molecules at Initial Translational Energy E 90 kJ mol-1 S. Mohr, K. M. Goonan, D. D. Wells, and R. Grice pp 9699–9703 DOI: 10.1021/jp9722364

Pulse Radiolysis Studies on the Fragmentation of Arylmethyl Quaternary Nitrogen Mustards by One-Electron Reduction in Aqueous Solution Robert F. Anderson, William A. Denny, Wenjie Li, John E. Packer, Moana Tercel, and William R. Wilson pp 9704–9709 DOI: 10.1021/jp972311a

High-Level ab Initio Calculations on the Intramolecular Hydrogen Bond in Thiomalonaldehyde Leticia González, Otilia Mó, and Manuel Yáñez pp 9710–9719 DOI: 10.1021/jp970735z

Hydrogen Bonding in Supercritical Water. 2. Computer Simulations A. G. Kalinichev and J. D. Bass pp 9720–9727 DOI: 10.1021/jp971218j

Linear Free Energy Relationship in Ion Thermochemistry Dana A. Shea, Ruud J. J. M. Steenvoorden, and Peter Chen pp 9728–9731 DOI: 10.1021/jp971667j Supporting Info

Bonding of Atomic S to Pt(111) from ab Initio Explicitly Correlated Cluster Model Wave Functions F. Illas, J. M. Ricart, and A. Clotet pp 9732–9737 DOI: 10.1021/jp971874j

Theoretical Study of the Atmospheric Reaction between Dimethyl Sulfide and Chlorine Atoms Stella M. Resende and Wagner B. De Almeida pp 9738–9744 DOI: 10.1021/jp971885c

Carbonyl Hypofluorite-A Density Functional Theoretical Study Michael L. McKee and Thomas R. Webb pp 9745–9748 DOI: 10.1021/jp971909f

Infrared Intensities, Atomic Charges, and Dipole Moments in the Fluoroethane Series Using Atomic Polar Tensor Analysis S. Tai, K. H. Illinger, and S. Papasavva pp 9749–9755 DOI: 10.1021/jp971927x

Calculation of NMR Chemical Shifts and Spin−Spin Coupling Constants in the Monosaccharide Methyl-β-d-xylopyranoside Using a Density Functional Theory Approach M. Hricovíni, O. L. Malkina, F. Bízik, L. Turi Nagy, and V. G. Malkin pp 9756–9762 DOI: 10.1021/jp972071z

Alanine Radicals:  Structure Determination by EPR and ENDOR of Single Crystals X-Irradiated at 295 K Einar Sagstuen, Eli O. Hole, Sølvi R. Haugedal, and William H. Nelson pp 9763–9772 DOI: 10.1021/jp972158k

Push−Pull Phthalocyanines:  A Hammett Correlation between the Cubic Hyperpolarizability and the Donor−Acceptor Character of the Substituents A. Sastre, M. A. Díaz-García, B. del Rey, C. Dhenaut, J. Zyss, I. Ledoux, F. Agulló-López, and T. Torres pp 9773–9777 DOI: 10.1021/jp972361f Supporting Info

Theoretical Study of OH and H2O Addition to SO2 Wai-Kee Li and Michael L. McKee pp 9778–9782 DOI: 10.1021/jp972389r

Vibrational Circular Dichroism Study of (−)-Sparteine Petr BouřJennifer McCann and Hal Wieser pp 9783–9790 DOI: 10.1021/jp972359o Supporting Info

Theoretical Study of the Influence of Electric Fields on Hydrogen-Bonded Acid−Base Complexes Mar Ramos, Ibon Alkorta, Jose Elguero, Nicolai S. Golubev, Gleb S. Denisov, Hans Benedict, and Hans-Heinrich Limbach pp 9791–9800 DOI: 10.1021/jp972586q

Theoretical Study of the 15- and 17-Electron Structures of Cyclopentadienylchromium(III) and Cyclopentadienylmolybdenum(III) Complexes. Dichloride and Dimethyl Compounds Ivo CacelliD. Webster KeoghRinaldo PoliAntonio Rizzo pp 9801–9812 DOI: 10.1021/jp972920i

Effect of Hydrogen Bonding on the Spin Density Distribution and Hyperfine Couplings of the p-Benzosemiquinone Anion Radical in Alcohol Solvents:  A Hybrid Density Functional Study Patrick J. O'Malley pp 9813–9817 DOI: 10.1021/jp973032q

Novel β-Distonic Radical Cations [CnH2n+2S]•+ (n = 2, 3) Formed upon Decarbonylation of Ionized S-Alkyl Thioformates:  A Mass Spectrometric and ab Initio Study Robert Flammang, Driss Lahem, and Minh Tho Nguyen pp 9818–9823 DOI: 10.1021/jp971883s

Issue 51

New Oscillating Reaction in Catalysis by Metal Complexes:  A Mechanism of Alkyne Oxidative Carbonylation Alexander V. Malashkevich, Lev G. Bruk, and Oleg N. Temkin pp 9825–9827 DOI: 10.1021/jp972666u

Excited-State Dynamics of Tetraphenylethylene:  Ultrafast Stokes Shift, Isomerization, and Charge Separation Robert W. J. Zijlstra, Piet Th. van Duijnen, Ben L. Feringa, Thomas Steffen, Koos Duppen, and Douwe A. Wiersma pp 9828–9836 DOI: 10.1021/jp971763k

Hydroxylation of Chlorotoluenes and Cresols: A Pulse Radiolysis, Laser Flash Photolysis, and Product Analysis Study S. C. Choure, M. M. M. Bamatraf, and B. S. M. RaoRanjan DasH. Mohan and J. P. Mittal pp 9837–9845 DOI: 10.1021/jp971986a

Spectroscopy and Photochemical Dynamics of the CF3S Radical David E. Powers, Michael B. Pushkarsky, Min-Chieh Yang, and Terry A. Miller pp 9846–9853 DOI: 10.1021/jp972202w

Spectroscopy and Photodissociation of Dimethylzinc in Solid Argon. 1. Vacuum UV Luminescence Detection/Synchrotron Radiation Photolysis Veronica A. Bracken, Peter Gürtler, and John G. McCaffrey pp 9854–9862 DOI: 10.1021/jp972268r

Spectroscopy and Photodissociation of Dimethylzinc in Solid Argon. 2. FTIR Detection/ArF Laser Photolysis Veronica A. Bracken, Nicole Legay-Sommaire, and John G. McCaffrey pp 9863–9869 DOI: 10.1021/jp972269j

Dynamics of the Singlet Excited States of Diarylethenes in the Presence of Charge-Transfer Interactions. A Picosecond Laser Flash Photolysis Study L. Latterini, F. Elisei, G. G. Aloisi, and M. A. J. Rodgers pp 9870–9876 DOI: 10.1021/jp9723731

Photophysics of Thiacarbocyanine Dyes:  Relaxation Dynamics in a Homologous Series of Thiacarbocyanines M. R. V. SahyunNick Serpone pp 9877–9883 DOI: 10.1021/jp972439s

Ultrasonic Spectrometry of Triethylenediamine Aqueous Solutions. Protolysis and Supramolecular Structures A. Rupprecht and U. Kaatze pp 9884–9891 DOI: 10.1021/jp972504y

Effect of Temperature on the Dielectric Relaxation in Solvent Mixtures at Microwave Frequencies Jianfeng Lou, Anant K. Paravastu, Paul E. Laibinis, and T. Alan Hatton pp 9892–9899 DOI: 10.1021/jp972785+

Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Conformational Free Energies:  Prediction of the Anomeric Free Energy of Monosaccharides István Kolossváry pp 9900–9905 DOI: 10.1021/jp972794i

Observing Population Transfer in a Two-Photon Dressed Field Three-Level System by Transient Stimulated Emission Huei Tarng Liou, Kuang Lang Huang, and B. Fain pp 9906–9911 DOI: 10.1021/jp9710401

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory:  α-Pinene F. J. Devlin and P. J. StephensJ. R. Cheeseman and M. J. Frisch pp 9912–9924 DOI: 10.1021/jp971905a

Theoretical Study of the Structure, Energetics, and the n−π* Electronic Transition of the Acetone + nH2O (n = 1−3) Complexes Dai-Wei Liao, Alexander M. Mebel, Yit-Tsong Chen, and Sheng-Hsien Lin pp 9925–9934 DOI: 10.1021/jp972102q

Boron Oxide Oligomer Collision-Induced Dissociation:  Thermochemistry, Structure, and Implications for Boron Combustion Dilrukshi Peiris, Adam Lapicki, and Scott L. AndersonRobert Napora, Doug Linder, and Michael Page pp 9935–9941 DOI: 10.1021/jp972157s

Free Electron Attachment and Rydberg Electron Transfer to NF3 Molecules and Clusters Nike Ruckhaberle, Lars Lehmann, Stefan Matejcik, and Eugen IllenbergerYves Bouteiller, Veronique Periquet, Luc Museur, Charles Desfrançois, and Jean-Pierre Schermann pp 9942–9947 DOI: 10.1021/jp972422+

Effects of Acid on Line Widths in the Proton NMR Spectra of Porphyrins Not Substituted at the meso-Positions Abolfazl Seyed Sadjadi, Robert I. Walter, and John S. Harwood pp 9948–9953 DOI: 10.1021/jp972783p

Surface Sensitive Studies of the Reactive Uptake of Chlorine Nitrate on Ice B. S. Berland, M. A. Tolbert, and S. M. George pp 9954–9963 DOI: 10.1021/jp971121x

Cyclization of Terpenoid Dicarbonitrile Polyalkenes upon Photoinduced Electron Transfer to 1,4-Dicyano-2,3,5,6-tetramethylbenzene and Other Cyanoarenes Helmut Görner, Klaus-Dieter Warzecha, and Martin Demuth pp 9964–9973 DOI: 10.1021/jp972027j

Temperature and Isotope Dependence of the Reaction of Methyl Radicals with Deuterium Atoms Paul W. Seakins, Struan H. Robertson, and Michael J. PillingDavid M. WardlawFred L. Nesbitt, R. Peyton Thorn, Walter A. Payne, and Louis J. Stief pp 9974–9987 DOI: 10.1021/jp9720348

Experimental and Theoretical Kinetics for the Reaction of Al with O2 at Temperatures between 23 and 295 K Sébastien D. Le Picard, André Canosa, Daniel Travers, Delphine Chastaing, and Bertrand R. RoweThierry Stoecklin pp 9988–9992 DOI: 10.1021/jp972122s

Knudsen Cell Studies of the Reaction of Gaseous Nitric Acid with Synthetic Sea Salt at 298 K D. O. De Haan and B. J. Finlayson-Pitts pp 9993–9999 DOI: 10.1021/jp972450s

Pressure and Temperature Dependence of the Gas-Phase Reaction of SO3 with H2O and the Heterogeneous Reaction of SO3 with H2O/H2SO4 Surfaces John T. Jayne, Ulrich Pöschl, Yu-min Chen, David Dai, Luisa T. Molina, Douglas R. Worsnop, Charles E. Kolb, and Mario J. Molina pp 10000–10011 DOI: 10.1021/jp972549z

Spectral, Kinetic, and Redox Studies on the Transients Formed on Reaction of Hydroxyl Radicals with Thioanisole Hari Mohan and Jai P. Mittal pp 10012–10017 DOI: 10.1021/jp972571s

Investigation of the Electronic Structure of C60F24 L. G. Bulusheva, A. V. Okotrub, and N. F. Yudanov pp 10018–10028 DOI: 10.1021/jp9715538

Molecular Structure of 1,3,5-Triazine in Gas, Solution, and Crystal Phases and by ab Initio Calculations Carole A. Morrison, Bruce A. Smart, David W. H. Rankin, and Heather E. RobertsonM. Pfeffer, W. Bodenmüller, R. Ruber, B. Macht, and A. RuoffV. Typke pp 10029–10038 DOI: 10.1021/jp971637g

Calculation of the Geometry of the Water Molecule in Liquid Water Thomas M. Nymand and Per-Olof Åstrand pp 10039–10044 DOI: 10.1021/jp971706r

Theoretical Calculations of Coefficients of Friction between Weakly Interacting Surfaces Nobuyuki N. Matsuzawa and Noriyuki Kishii pp 10045–10052 DOI: 10.1021/jp9717204

Photochemical Reactions of Silylene with Ethene and Silene Ch. Lennartz, H. M. Hildebrandt, and B. Engels pp 10053–10062 DOI: 10.1021/jp9719570

Neutron Inelastic Scattering, Optical Spectroscopies and Scaled Quantum Mechanical Force Fields for Analyzing the Vibrational Dynamics of Pyrimidine Nucleic Acid Bases:  3. Cytosine A. Aamouche and M. GhomiL. Grajcar, M. H. Baron, and F. RomainV. Baumruk and J. StepanekC. CoulombeauH. JobicG. Berthier pp 10063–10074 DOI: 10.1021/jp972037k

Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous Solvent I. A. Topol, G. J. Tawa, and S. K. BurtA. A. Rashin pp 10075–10081 DOI: 10.1021/jp9723168

Structural, Spectroscopic, and Theoretical Study of 1-Acetylvinyl p-Nitrobenzoate, a Highly Reactive and Selective Captodative Olefin in Cycloaddition Reactions Hugo A. Jiménez-Vázquez, María E. Ochoa, Gerardo Zepeda, Alberto Modelli, Derek Jones, Jorge A. Mendoza, and Joaquín Tamariz pp 10082–10089 DOI: 10.1021/jp972707m

A Theoretical Study of the H2 Elimination from C6H7+:  An Example of the Role of Back-Donation in Carbocation Chemistry E. del Río, R. López, and T. L. Sordo pp 10090–10094 DOI: 10.1021/jp972989q