Volume 102
Main Index

Issue 01

Kinetics and Thermochemistry of the Reversible Combination Reaction of the Phenoxy Radical with NO Florence Berho, Françoise Caralp, Marie-Thérèse Rayez, and Robert LesclauxEmil Ratajczak pp 1–8 DOI: 10.1021/jp972576p

Caging and Geminate Recombination following Photolysis of Triiodide in Solution Erez Gershgoren, Uri Banin, and Sanford Ruhman pp 9–16 DOI: 10.1021/jp972138i

Viscoelastic Continuum Model of Nonpolar Solvation. 1. Implications for Multiple Time Scales in Liquid Dynamics Mark Berg pp 17–30 DOI: 10.1021/jp9722061

Nonconservation of Spin in the Reaction of CN with O2 Leon F. Phillips pp 31–34 DOI: 10.1021/jp972489x

Femtosecond Transient Absorption Studies of trans- and cis-1,3,5-Hexatriene in Solution Kaoru Ohta, Yukito Naitoh, Keisuke Tominaga, Noboru Hirota, and Keitaro Yoshihara pp 35–44 DOI: 10.1021/jp9725994

Photochemical Reactions of Rhodium(III) Diimine Complexes in Solid Glycerol Matrixes. Thermal Activation of a Triplet dd Level from a Triplet ππ* Manifold J. A. Brozik and G. A. Crosby pp 45–50 DOI: 10.1021/jp972716v

Rotational State-Specific Dynamics of SiF C2Δ−B2Σ+ Collision-Induced Transfer Neil A. Jackson, Colin J. Randall, and Kenneth G. McKendrick pp 51–59 DOI: 10.1021/jp972840e

Reactions of O(3P) with Alkenes:  H, CH2CHO, CO, and OH Channels Robert Quandt, Zhiyuan Min, Xuebin Wang, and Richard Bersohn pp 60–64 DOI: 10.1021/jp9730611

Analysis of X-ray Absorption Spectra of Some Nickel Oxycompounds Using Theoretical Standards A. N. MansourC. A. Melendres pp 65–81 DOI: 10.1021/jp9619853

Density Functional Theory Calculations of the Structures, Binding Energies, and Infrared Spectra of Methanol Clusters Fredrick C. Hagemeister, Christopher J. Gruenloh, and Timothy S. Zwier pp 82–94 DOI: 10.1021/jp963763a

Beam Depletion Spectroscopy of Alkali Atoms (Li, Na, K) Attached to Highly Quantum Clusters C. Callegari, J. Higgins, F. Stienkemeier, and G. Scoles pp 95–101 DOI: 10.1021/jp971176z

Measurement and Calculation of Absolute Rotational Strengths for Camphor, α-Pinene, and Borneol Petr Bouř, Jennifer McCann, and Hal Wieser pp 102–110 DOI: 10.1021/jp971665z

A Precursor to the Solvent Radical Cation MCH+:  Pulse Radiolysis of Liquid Methylcyclohexane (MCH) at 143 K R. E. Bühler and Y. Katsumura pp 111–117 DOI: 10.1021/jp9720653

Intermolecular Coupling in Liquid and Crystalline States of trans-N-Methylacetamide Investigated by Polarized Raman and FT-IR Spectroscopies Reinhard Schweitzer-Stenner and Guido SielerNoemi G. Mirkin and Samuel Krimm pp 118–127 DOI: 10.1021/jp972408x

An Experimental and Theoretical Study of Jet-Cooled Complexes of Chiral Molecules:  The Role of Dispersive Forces in Chiral Discrimination K. Le Barbu, V. Brenner, Ph. Millié, F. Lahmani, and A. Zehnacker-Rentien pp 128–137 DOI: 10.1021/jp972465q

Magnetic Circular Dichroism of the CH Radical in an Argon Matrix Vaughan S. Langford and Bryce E. Williamson pp 138–145 DOI: 10.1021/jp9728823

Kinetics and Mechanism of Complex Formation between Mg2+ and Methylthymol Blue C. Bremer, H. Ruf, and E. Grell pp 146–152 DOI: 10.1021/jp972077o

Measuring Gas-Phase Chlorine Atom Concentrations:  Rate Constants for Cl + HN3, CF3I, and C2F5I G. C. Manke II and D. W. Setser pp 153–159 DOI: 10.1021/jp972118g

Distance Dependence of Electronic Coupling through Trans Alkyl Chains:  Effects of Electron Correlation Larry A. Curtiss and John R. Miller pp 160–167 DOI: 10.1021/jp972210c

Kinetics of the Reactions of N(4S) Atoms with O2 and CO2 over Wide Temperatures Ranges Abel Fernandez, A. Goumri, and Arthur Fontijn pp 168–172 DOI: 10.1021/jp972365k

Deliquescence Behavior of Multicomponent Aerosols Zhaozhu Ge, Anthony S. Wexler, and Murray V. Johnston pp 173–180 DOI: 10.1021/jp972396f

Calculation of Rate Constants for Proton Transfer between Tethered Oxygens Boonchuan Immaraporn and Alan D. Isaacson pp 181–187 DOI: 10.1021/jp972722r Supporting Info

Inhomogeneities of CSTR on a Macroscale Due to Spatial Dependence of Micromixing Time:  The BZ Reaction Peter Strizhak, Fathei Ali, and Michael Menzinger pp 188–191 DOI: 10.1021/jp973129c

Structure of Concentrated HCl Solutions Noam Agmon pp 192–199 DOI: 10.1021/jp970836x

Magnetic Exchange between Orbitally Degenerate Ions:  A New Development for the Effective Hamiltonian J. J. Borrás-Almenar, J. M. Clemente-Juan, E. Coronado, A. V. Palii, and B. S. Tsukerblat pp 200–213 DOI: 10.1021/jp971701u

Low-lying Electronic States of GeSe: Multireference Singles and Doubles Configuration Interaction Study Biswabrata Manna and Kalyan Kumar Das pp 214–218 DOI: 10.1021/jp9719772

Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory Maria Pavlov, Per E. M. Siegbahn, and Magnus Sandström pp 219–228 DOI: 10.1021/jp972072r

Theoretical Study on the Silylidyne Insertion into NH3, H2O, HF, PH3, H2S, and HCl Z.-X. Wang and M.-B. Huang pp 229–235 DOI: 10.1021/jp9721457

Unimolecular Decomposition Pathways of Dimethyl Ether:  An ab Initio Study John J. Nash and Joseph S. Francisco pp 236–241 DOI: 10.1021/jp9722566

Reaction-Path Dynamics in Redundant Internal Coordinates Yao-Yuan Chuang and Donald G. Truhlar pp 242–247 DOI: 10.1021/jp9724028

B3LYP, Hybrid Density Functional Studies of the Durosemiquinone Radical:  The Effect of Symmetrical and Asymmetrical Hydrogen Bonding on Spin Densities and Hyperfine Couplings Patrick J. O'Malley pp 248–253 DOI: 10.1021/jp972467a

Ab Initio Molecular Orbital Calculations of the Potential Energy Surfaces for the N(2D) + CH4 Reaction Yuzuru Kurosaki and Toshiyuki TakayanagiKei Sato and Shigeru Tsunashima pp 254–259 DOI: 10.1021/jp972565w

Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes Galina Orlova and Steve Scheiner pp 260–269 DOI: 10.1021/jp9727106

Reactions of HSCH2 Radical with O2, NO, and NO2:  Ab Initio Calculations of Enthalpies of Reaction Carl Trindle and Kristin Romberg pp 270–273 DOI: 10.1021/jp972768k

Intra- and Intermolecular Hydrogen Bonding in 2-Phosphinylphenol:  A Quantum Chemical Study Jack B. Levy, Ned H. Martin, István Hargittai, and Magdolna Hargittai pp 274–279 DOI: 10.1021/jp972817t

Reduction Potential of the tert-Butylperoxyl Radical in Aqueous Solutions Tomi Nath Das, T. Dhanasekaran, Z. B. Alfassi, and P. Neta pp 280–284 DOI: 10.1021/jp972903t

Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution Naoto Okuyama-Yoshida and Masataka NagaokaTokio Yamabe pp 285–292 DOI: 10.1021/jp973102t

On the Reactivity of Ti+(4F,2F). Reaction of Ti+ with OH2 Arantxa Irigoras, Joseph E. Fowler, and Jesus M. Ugalde pp 293–300 DOI: 10.1021/jp973143p

Effect of Sodium Perchlorate on the Binding of 2-(4‘-Aminophenyl)- and 2-(4‘-(N,N‘-Dimethylamino)phenyl)benzothiazole with β-Cyclodextrin in Aqueous Solution Joykrishna Dey, Eric L. Roberts, and Isiah M. Warner pp 301–305 DOI: 10.1021/jp9712260 Supporting Info

Comment on “Length Scale for the Constant Pressure Ensemble:  Application to Small Systems and Relation to Einstein Fluctuation Theory” David S. Corti pp 306–307 DOI: 10.1021/jp971754b

Issue 02

Ab Initio Model Study of the Mechanism of Chlorine Nitrate Hydrolysis on Ice Roberto Bianco and James T. Hynes pp 309–314 DOI: 10.1021/jp970466c

Lowest Excited State of Oxovanadyl(IV) Tetraphenylporphyrin Sae Chae Jeoung and Dongho KimSang June HahnSu Young Ryu and Minjoong Yoon pp 315–322 DOI: 10.1021/jp972208l

Induction of Triplet-State Emission of the Transient Proton-Transfer Keto Form of Methyl Salicylate by Heavy-Atom Perturbation J. Catalán and C. Díaz pp 323–328 DOI: 10.1021/jp9732120

Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbons. 1. PAHs Containing Two to Four Rings Douglas M. Hudgins and Scott A. Sandford pp 329–343 DOI: 10.1021/jp9834816

Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbons. 2. PAHs Containing Five or More Rings Douglas M. Hudgins and Scott A. Sandford pp 344–352 DOI: 10.1021/jp983482y

Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbons. 3. Fluoranthene and the Benzofluoranthenes Douglas M. Hudgins and Scott A. Sandford pp 353–360 DOI: 10.1021/jp983483q

Fluorescence of Cysteine and Cystine Hendrik F Hameka, James O. Jensen, Kate K. Ong, Alan C. Samuels, and Constantine P. Vlahacos pp 361–367 DOI: 10.1021/jp971631r

Dissociative Photoionization of Iron Pentacarbonyl in the Range 38−120 eV Yusuke Tamenori and Inosuke Koyano pp 368–374 DOI: 10.1021/jp972189f

Pictorial Representation of Anisotropy and Macroscopic Reorientations of Samples in Solid-State NMR:  First-Order Interactions C. Bonhomme and J. Livage pp 375–385 DOI: 10.1021/jp972525s

Bimolecular Ni+(2D5/2) + C3H8 Reaction Dynamics in Real Time Robert J. Noll, Sung Soo Yi, and James C. Weisshaar pp 386–394 DOI: 10.1021/jp972673i

Statistical Modeling of Gas-Phase Organometallic Reactions Based on Density Functional Theory:  Ni+ + C3H8 Sung Soo Yi, Margareta R. A. Blomberg, Per E. M. Siegbahn, and James C. Weisshaar pp 395–411 DOI: 10.1021/jp972674a

Theoretical Study on Unimolecular Reactions of Acetyl Cyanide and Acetyl Isocyanide R. Sumathi and Minh Tho Nguyen pp 412–421 DOI: 10.1021/jp9724582 Supporting Info

Reactivity at Low Temperature of Carbon Suboxide (C3O2) with Amorphous Surface of HCl Hydrates Monitored by FTIR Spectroscopy I. Tamburelli, T. Chiavassa, F. Borget, and J. Pourcin pp 422–425 DOI: 10.1021/jp972623d

Redox Chemistry of 3-Iodotyrosine in Aqueous Medium Tomi Nath Das pp 426–433 DOI: 10.1021/jp9716344

An ab Initio and Diffusion Monte Carlo Study of the Potential Energy Surface of the CO Dimer Andrew W. MeredithAnthony J. Stone pp 434–445 DOI: 10.1021/jp972114b

Molecular and Electronic Structures of the Short-Lived Excited Triplet State of Tropone Tadaaki Ikoma, Kimio Akiyama, Shozo Tero-Kubota, and Yusaku Ikegami pp 446–451 DOI: 10.1021/jp9721154

Theoretical Study of the Thermochemistry of Sulfur Molecular Crystals. I. Method and Application to α- and 1D-Polymerized Sulfurs M. Ezzine, A. Pellegatti, C. Minot, and R. J.-M. Pellenq pp 452–460 DOI: 10.1021/jp972298u

Vibrational Spectra and Experimental Assignments of Thymine and Nine of Its Isotopomers Shuliang L. Zhang, Kirk H. Michaelian, and Glen R. Loppnow pp 461–470 DOI: 10.1021/jp972385m Supporting Info

Decomposition of 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO):  Energetics Associated with Several Proposed Initiation Routes C. Meredith, T. P. Russell, R. C. Mowrey, and J. R. McDonald pp 471–477 DOI: 10.1021/jp972602j

Interconversion of ROC+ and RCO+ (R = H and CH3):  Gas-Phase Catalysis by Argon and Dinitrogen Alwin Cunje, Christopher F. Rodriquez,Diethard K. Bohme, and Alan C. Hopkinson pp 478–483 DOI: 10.1021/jp9726549

Molecular Structure and Molecular Vibrations of 1,3,5,7,-Tetramethyl-2,4,6,8,9,10- Hexathiaadamantane Gergely Szász, Attila Kovács, and István HargittaiIngyu Jeon and Glen P. Miller pp 484–489 DOI: 10.1021/jp972828m Supporting Info

Energy Component Analysis of the Pseudo-Jahn−Teller Effect in the Ground State of the Triafulvalene Anion, Pentafulvalene Cation, and Heptafulvalene Anion Radicals Azumao ToyotaShiro Koseki pp 490–495 DOI: 10.1021/jp972858p

Low Concentration Anomalies in the Electronic Energy Transfer Behavior of Saturated Hydrocarbon Liquids T. S. R. Krishna and S. Lipsky pp 496–502 DOI: 10.1021/jp972712q

Issue 03

Vibrational Spectroscopy of the Cl-(H2O)n Anionic Clusters, n = 1−5 Jong-Ho Choi, Keith T. Kuwata, Yi-Bin Cao, and Mitchio Okumura pp 503–507 DOI: 10.1021/jp9729425

New Exciplex Emission of Pyrene and O2 Co-deposited in Argon Matrices Martin Kalb and Murthy S. Gudipati pp 508–510 DOI: 10.1021/jp9729122

Excited Singlet State Reactions of Thiopyrylium with Electron Donors:  Electron Transfer, Induction of Triplet by Internal and External Heavy Atom Effect, and Comparison of Pyrylium and Thiopyrylium Reactions S. S. Jayanthi and P. Ramamurthy pp 511–518 DOI: 10.1021/jp9701101

Intramolecular Electron Transfer in Donor−Spacer−Acceptor Systems with Alkylamide Spacers Frederick D. Lewis, Jill M. Wagner-Brennan, and John M. Denari pp 519–525 DOI: 10.1021/jp972597j Supporting Info

A Theoretical Investigation of the Physical Reason for the Very Different Luminescence Properties of the Two Isomers Adenine and 2-Aminopurine Anders Broo pp 526–531 DOI: 10.1021/jp9713625

Structure of the Benzene···ICl Complex:  A UVPES and ab Initio Molecular Orbital Study S. Salai Cheettu Ammal, S. P. Ananthavel, P. Venuvanalingam, and M. S. Hegde pp 532–536 DOI: 10.1021/jp972301+

High-Resolution Infrared Studies of Al(BH4)3 and Al(BD4)3 Abdullah Al-Kahtani, Darren L. Williams, and Joseph W. NiblerSteven W. Sharpe pp 537–544 DOI: 10.1021/jp972684b

Reaction Enthalpy and Reaction Volume Changes upon Photoenolization:  2-Methylbenzophenone Masahide Terazima pp 545–551 DOI: 10.1021/jp972726w

Electronic Structures and Chemical Bonding of Fluorinated Fullerenes Studied by NEXAFS, UPS, and Vacuum-UV Absorption Spectroscopies Ryuichi Mitsumoto, Tohru Araki, Eisuke Ito, Yukio Ouchi, and Kazuhiko SekiKoichi Kikuchi and Yohji AchibaHiroshi Kurosaki, Takaaki Sonoda, and Hiroshi KobayashiOlga V. Boltalina, Valeria K. Pavlovich, and Lev N. SidorovYoshiyuki Hattori, Ning Liu, Sumitoshi Yajima, Shinji Kawasaki, Fujio Okino, and Hidekazu Touhara pp 552–560 DOI: 10.1021/jp972863t

Temperature and Phase Effects on the Overtone Spectra of Several Adamantanes Daryl L. Howard and Bryan R. Henry pp 561–570 DOI: 10.1021/jp973033i

Binding Energies of Silver Ion−Ligand, L, Complexes AgL2+ Determined from Ligand-Exchange Equilibria in the Gas Phase Haiteng Deng and Paul Kebarle pp 571–579 DOI: 10.1021/jp973088k

Infrared Studies of the Interaction of Methanol with Cun, Agn, and Aun Mark B. Knickelbein and Geoffrey M. Koretsky pp 580–586 DOI: 10.1021/jp973381k

A Laser Flash Photolysis Study of Dibromocarbene and Bromochlorocarbene Marc Robert, John R. Snoonian, and Matthew S. PlatzGuoxian Wu, Hui Hong, Dasan M. Thamattoor, and Maitland Jones, Jr. pp 587–592 DOI: 10.1021/jp9723980

Uptake Rate Measurements of Methanesulfonic Acid and Glyoxal by Aqueous Droplets Francis Schweitzer, Laurent Magi, Philippe Mirabel, and Christian George pp 593–600 DOI: 10.1021/jp972451k

Hydrogen Peroxide−Sulfite−Ferrocyanide−Horseradish Peroxidase pH Oscillator in a Continuous-Flow Stirred Tank Reactor Vladimir K. Vanag pp 601–605 DOI: 10.1021/jp972595z

Oxidation of Formaldehyde by Chlorite in Basic and Slightly Acidic Media Cordelia R. ChinakeOluwarotimi Olojo and Reuben H. Simoyi pp 606–611 DOI: 10.1021/jp972884n

New Experimental and Computational Results on the Radical-Controlled Oscillating Belousov−Zhabotinsky Reaction Gauri P. Misra, Randy P. Washington, and John A. Pojman pp 612–619 DOI: 10.1021/jp9728868

Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions A. A. El-AzharyH. U. SuterJ. Kubelka pp 620–629 DOI: 10.1021/jp9719568

Coordination of NO2 to Alkaline-Earth Metals. A Theoretical Study Luis Rodríguez-Santiago, Mariona Sodupe, and Vicenç Branchadell pp 630–635 DOI: 10.1021/jp972418y

Charge Sensitivity/Bond-Order Analysis of Reactivity Trends in Allyl−[MoO3] Chemisorption Systems:  A Comparison between (010) and (100) Surfaces R. F. NalewajskiA. Michalak pp 636–640 DOI: 10.1021/jp972566o

Structure and Stability of Lanthanum−Carbon Cations Douglas L. Strout and Michael B. Hall pp 641–645 DOI: 10.1021/jp972583d

A Density Functional Study of the Receptor−Ligand Interaction:  Stabilization Energy in Ammonium Salt−Aromatic Interactions Yoshihisa Inoue, Shigetoshi Sugio, Jan Andzelm, and Norifumi Nakamura pp 646–648 DOI: 10.1021/jp972661x Supporting Info

Time-Resolved ESR Study of Chromium(III) Complexes in the Ground State Takashi Ikagawa, Takuhiro Otsuka, and Youkoh Kaizu pp 649–653 DOI: 10.1021/jp972778l

Rotational Barrier for 1,1-Difluoroethane, 1,1,1,2-Tetrafluoroethane, Pentafluoroethane, and Hexafluoroethane: A Density Functional and ab Initio Molecular Orbital Study Rubén D. Parra and X. C. Zeng pp 654–658 DOI: 10.1021/jp972893w

Electrostatic Model for the Interaction Force Constants of the Formic Acid Dimer Weili Qian and Samuel Krimm pp 659–667 DOI: 10.1021/jp973053k

Issue 04

Femtosecond Dynamics of a Hydrogen-Bonded Model Base Pair in the Condensed Phase: Double Proton Transfer in 7-Azaindole M. Chachisvilis, T. Fiebig, A. Douhal, and A. H. Zewail pp 669–673 DOI: 10.1021/jp980337b

High-Speed Third-Order Nonlinear Optical Response Using Organic Solutions Hirohisa Kanbara, Seiji Fujiwara, and Koichiro TanakaKazuyuki Hirao pp 674–676 DOI: 10.1021/jp9726394

Photophysics of the S2 State of Thiocoumarin:  A Vibrationally Unequilibrated Luminophore Marian Szymański, Andrzej Maciejewski, Jan Kozłowski, and Jacek Koput pp 677–683 DOI: 10.1021/jp9723978

Redox Reactions of 8-Hydroxyquinoline. A Pulse Radiolysis Study D. B. Naik, P. Dwibedy, G. R. Dey, K. Kishore, and P. N. Moorthy pp 684–688 DOI: 10.1021/jp9718461

Two-State Model for the Photophysics of 9,9‘-Bianthryl. Fluorescence, Transient-Absorption, and Semiempirical Studies Gottfried Grabner, Karl Rechthaler, and Gottfried Köhler pp 689–696 DOI: 10.1021/jp9727815

Determination of C 1s Core Level Chemical Shifts in Some Langmuir−Blodgett Films Using a Modified Sanderson Formalism Murali Sastry and P. Ganguly pp 697–702 DOI: 10.1021/jp971423z

Vibrational Characteristics and Vibrational Contributions to the Nonlinear Optical Properties of a Push−Pull Polyene in Solution Minhaeng Cho pp 703–707 DOI: 10.1021/jp971793n

Time-Dependent Mass Spectra and Breakdown Graphs. 21. C14H10 Isomers Yun Ling and Chava Lifshitz pp 708–716 DOI: 10.1021/jp973167w

Dynamics of the Irreversible Michaelis−Menten Kinetic Mechanism Narasimhan Sundaram and Phillip C. Wankat pp 717–721 DOI: 10.1021/jp971541m

Magnetic Field Effect: A Tool for Identification of Spin State in a Photoinduced Electron-Transfer Reaction Sanjukta Aich and Samita Basu pp 722–729 DOI: 10.1021/jp972264m

Competition between Geminate Recombination and Reaction with a Macromolecule Charlotte E. Bolton, Nicholas J. B. Green, and Rachel HarrisSimon M. Pimblott pp 730–739 DOI: 10.1021/jp9729268

Ab Initio Calculations of Intermolecular Interaction Potentials of Corannulene Dimer Seiji Tsuzuki, Tadafumi Uchimaru, and Kazutoshi Tanabe pp 740–743 DOI: 10.1021/jp971188k

Ab Initio and Density Functional Theoretical Studies of Structures, Vibrational Spectra, and Dimerization Dynamics of Simple Transient Germenes Konstantin N. Kudin, John L. Margrave, and Valery N. Khabashesku pp 744–753 DOI: 10.1021/jp972006p

Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties Claude Millot, Jean-Christophe Soetens, and Marília T. C. Martins CostaMatthew P. Hodges and Anthony J. Stone pp 754–770 DOI: 10.1021/jp972578+

Structure, Reaction Enthalpies, Entropies, and Free Energies of Cation−Molecule Complexes. A Theoretical Study by Means of the ab Initio Complete Basis Set CBS-Q Method Milan Remko, Klaus Roman Liedl, and Bernd Michael Rode pp 771–777 DOI: 10.1021/jp9725801

Theoretical Study on the Urea−Hydrogen Peroxide 1:1 Complexes J. A. Dobado, José Molina, and Dolores Portal pp 778–784 DOI: 10.1021/jp972611s

Ab Initio Molecular Orbital Study of the Thermochemistry and Reactions of the Chlorinated Disilenes and Their Isomers (Si2HnCl4-n) Mark T. Swihart and Robert W. Carr pp 785–792 DOI: 10.1021/jp9729876

Issue 05

“Direct” and “Correct” Calculation of Canonical and Microcanonical Rate Constants for Chemical Reactions William H. Miller pp 793–806 DOI: 10.1021/jp973208o

Transient Effects and the Identifiability of Excited-State Processes Andrzej Molski, Noël Boens, and Marcel Ameloot pp 807–811 DOI: 10.1021/jp9719422

Direct Determination of 15N- and 19F-NMR Correlation Times from Spin−Lattice and Spin−Spin Relaxation Times W. Robert Carper and Evangelos A. Nantsis pp 812–815 DOI: 10.1021/jp9720799

Photochemical Charge Separation Suppressed by Spin Conversion A. I. Burshtein and E. Krissinel pp 816–824 DOI: 10.1021/jp972414t

Reactions of Alkaline Earth Metal Ions with Methanol Clusters Wenyun Lu and Shihe Yang pp 825–840 DOI: 10.1021/jp9728969

Relationship between π-Conjugation Size and Electronic Absorption Spectrum:  Novel π-Conjugation Size Dependence of Indoaniline Dyes Masafumi Adachi and Yukichi Murata pp 841–845 DOI: 10.1021/jp972965j

Photoionization-Efficiency Spectrum and Ionization Energy of the Cyanomethyl Radical CH2CN and Products of the N(4S) + C2H3 Reaction R. Peyton ThornJr., Paul S. Monks, and Louis J. StiefSzu-Cherng Kuo, Zhengyu Zhang, Stuart K. Ross, and R. Bruce Klemm pp 846–851 DOI: 10.1021/jp973164j

Reparametrizing MNDO for Excited-State Calculations by Using ab Initio Effective Hamiltonian Theory:  Application to the 2,4-Pentadien-1-iminium Cation Charles H. Martin and Robert R. Birge pp 852–860 DOI: 10.1021/jp9722972

Formation and Characterization of Acetonitrile N-Methylide [CH3CNCH2]•+ and N-Methylketenimine [CH3NCCH2]•+ Radical Cations in the Gas Phase P. Gerbaux and R. FlammangM. T. NguyenJ.-Y. Salpin and G. Bouchoux pp 861–869 DOI: 10.1021/jp9724129

On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods Roberto Cammi, Benedetta Mennucci, and Jacopo Tomasi pp 870–875 DOI: 10.1021/jp9726807

Accurate Heats of Formation for SiFn and SiFn+, for n = 1−4 Alessandra Ricca and Charles W. Bauschlicher, Jr. pp 876–880 DOI: 10.1021/jp973202z

Issue 06

Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Antônio J. R. da Silva, John W. Pang, Emily A. Carter, and Daniel Neuhauser pp 881–885 DOI: 10.1021/jp9727198

Stochastic Cellular Automata Models of Molecular Excited-State Dynamics Paul G. SeyboldLemont B. KierChao-Kun Cheng pp 886–891 DOI: 10.1021/jp972985l

Kinetic Study of the Reaction of Re(a6S5/2) with O2, NO, N2O, and CH4 Mark L. Campbell pp 892–896 DOI: 10.1021/jp9725846

Symmetry of Some Properties of Lanthanides and Actinides with Respect to a Quarter of the fN Shell Romas Karazija and Aušra Kynienė pp 897–903 DOI: 10.1021/jp9727409

Orbital Interactions in Ethynylpyridines Siu Choon Ng, Igor Novak, Xiaomei You, and Wei Huang pp 904–908 DOI: 10.1021/jp973090b

Stability Analysis of the Oscillatory Electrodissolution of Copper with Impedance Spectroscopy István Zalán Kiss and Vilmos GáspárLajos Nyikos pp 909–914 DOI: 10.1021/jp971984q

OH Reaction Kinetics of Polycyclic Aromatic Hydrocarbons and Polychlorinated Dibenzo-p-dioxins and Dibenzofurans W. Wayne Brubaker, Jr., and Ronald A. Hites pp 915–921 DOI: 10.1021/jp9721199

HPLC Studies on the Organic Subset of the Oscillatory BZ Reaction. 3. Products of the Ce4+−Bromomalonic Acid Reaction Julia Oslonovitch and Horst-Dieter FörsterlingMária Wittmann and Zoltán Noszticzius pp 922–927 DOI: 10.1021/jp9727254

Thermal Decomposition of Quinoline and Isoquinoline. The Role of 1-Indene Imine Radical Alexander Laskin and Assa Lifshitz pp 928–946 DOI: 10.1021/jp9729831

Classical Trajectory Study of the HFCO → HF + CO Reaction Frank E. Budenholzer and Tsau Yu pp 947–952 DOI: 10.1021/jp973031y

Low-Pressure Study of the Reaction of Cl Atoms with Isoprene Yuri Bedjanian, Gerard Laverdet, and Georges Le Bras pp 953–959 DOI: 10.1021/jp973336c

Octaethylcorrphycene and Its Metal Complexes. Radiolytic Reduction Studies Dirk M. Guldi, Pedatsur Neta, Andreas Heger, Emanuel Vogel, and Jonathan L. Sessler pp 960–967 DOI: 10.1021/jp973341g

Li+−Diglyme Complexes:  Barriers to Lithium Cation Migration Amin Sutjianto and Larry A. Curtiss pp 968–974 DOI: 10.1021/jp972164g

Electronic Structure of (n,0) Zigzag Carbon Nanotubes:  Cluster and Crystal Approach L. G. Bulusheva, A. V. Okotrub, D. A. Romanov, and D. Tomanek pp 975–981 DOI: 10.1021/jp972300h

Theoretical Study of the Mechanism of Zeolite-Catalyzed Isomerization Reactions of Linear Butenes M. Boronat, P. Viruela, and A. Corma pp 982–989 DOI: 10.1021/jp972672q

Structures and Energies of Various Isomers of Dithionous Acid, H2S2O4, and of Its Anion HS2O4- 1 Yana Drozdova and Ralf SteudelRoland H. Hertwig and Wolfram KochThomas Steiger pp 990–996 DOI: 10.1021/jp972658d

Molecular Modeling of Vanadium−Oxo Complexes. A Comparison of Quantum and Classical Methods Thomas R. Cundari, Leah Saunders, and Laura L. Sisterhen pp 997–1004 DOI: 10.1021/jp972827u Supporting Info

Theoretical Study of the Insertion Reactions of Aluminum with H2O, NH3, HCl, and Cl2 Torbjörn Fängström, Sten Lunell, Paul H. Kasai, and Leif A. Eriksson pp 1005–1017 DOI: 10.1021/jp972859h

Relationships between Lattice Energies and Surface Electrostatic Potentials and Areas of Anions Peter Politzer and Jane S. Murray pp 1018–1020 DOI: 10.1021/jp972885f

Ether Oxides:  A New Class of Stable Ylides? A Theoretical Study of Methanol Oxide and Dimethyl Ether Oxide Christoph A. Schalley, Jeremy N. Harvey, Detlef Schröder, and Helmut Schwarz pp 1021–1035 DOI: 10.1021/jp972986d

A Study of the 2A2 State of KO2 Using Ab Initio and Density Functional Theory:  The Equilibrium Geometry and Vibrational Frequencies Edmond P. F. Lee and Timothy G. Wright pp 1036–1040 DOI: 10.1021/jp973280m

Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers S. G. Stepanian, I. D. Reva, E. D. Radchenko, M. T. S. Rosado, M. L. T. S. Duarte, R. Fausto, and L. Adamowicz pp 1041–1054 DOI: 10.1021/jp973397a

Issue 07

Molecular Dynamics Simulation of Li+BF4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents Jean-Christophe Soetens, Claude Millot, and Bernard Maigret pp 1055–1061 DOI: 10.1021/jp972457+

Ultrafast Charge-Transfer Dynamics:  Studies of p-Nitroaniline in Water and Dioxane C. L. Thomsen, J. Thøgersen, and S. R. Keiding pp 1062–1067 DOI: 10.1021/jp972492g

Short-Time Dynamics of Vibrational Relaxation in Molecular Fluids Branka M. LadanyiRichard M. Stratt pp 1068–1082 DOI: 10.1021/jp972517b

Reversible Photoinitiated Isomerization Reaction of BrOBr to BrBrO:  A Combined Matrix Isolation and ab Initio Study Jennifer Kölm, Otto Schrems, and Peter Beichert pp 1083–1089 DOI: 10.1021/jp973082v

Proton Tunneling in the Loss of Hydrogen Bromide from Energy-Selected Gas-Phase 2-Bromobutane Cations Jeffrey W. Keister and Tomas BaerRoland Thissen and Christian AlcarazOdile DutuitHenri Audier and Valerie Troude pp 1090–1097 DOI: 10.1021/jp973338x

Photodissociation of ICl Molecule Oriented by an Intense Electric Field:  Experiment and Theoretical Analysis Grégory Bazalgette, Richard White, Gerard Trénec, Eric Audouard, Matthias Büchner, and Jacques Vigué pp 1098–1105 DOI: 10.1021/jp972074b

Hysteresis in the Temperature Dependence of Phosphorescence of 4-Hydroxy-3-methoxybenzaldehyde (Vanillin) in Ethanol Atsuko Nishigaki, Umpei Nagashima, Akira Uchida, Isao Oonishi, and Shigeru Ohshima pp 1106–1111 DOI: 10.1021/jp972238o

Characterization of Oriented Molecule Beams by Radio Frequency Spectroscopy Susan D. Wiediger, Peter W. Harland, Judson R. Holt, and Philip R. Brooks pp 1112–1118 DOI: 10.1021/jp9724481

Cation Affinities of [16]Starand Model. Comparison with 12-Crown-4:  Crucial Role of Dipolar Moiety Orientations Chunzhi Cui, Seung Joo Cho, and Kwang S. Kim pp 1119–1123 DOI: 10.1021/jp972591u Supporting Info

Reactions of Sodium Clusters with Water Clusters L. Bewig, U. Buck, S. Rakowsky, M. Reymann, and C. Steinbach pp 1124–1129 DOI: 10.1021/jp9727714

The Conformational Distributions and Interconversions of Partially Methylated Calix[4]arenes Willem P. van Hoorn, Martijn G. H. Morshuis, Frank C. J. M. van Veggel, and David N. Reinhoudt pp 1130–1138 DOI: 10.1021/jp973103l Supporting Info

Infrared and Raman Spectroscopy of 9,9‘-Spirobifluorene, Bis(2,2‘-biphenylene)silane, and Bis(2,2‘-biphenylene)germane. Vibrational Assignment by Depolarization Measurement and HF and Density Functional Theory Studies Bong Hyun Boo, Jaiwook Park, Hwan Gon Yeo, Sang Yeon Lee, Chan Jo Park, and Jin Ho Kim pp 1139–1145 DOI: 10.1021/jp973159f

Application of SQMFF Vibrational Calculations to Transition States:  DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermolysis Juan F. Arenas, Juan C. Otero, Adelaida Sánchez-Gálvez, and Juan SotoPedro Viruela pp 1146–1151 DOI: 10.1021/jp972500t

Atmospheric Chemistry of CF3CH2OCH2CF3:  UV Spectra and Kinetic Data for CF3CH(•)OCH2CF3 and CF3CH(OO•)OCH2CF3 Radicals and Atmospheric Fate of CF3CH(O•)OCH2CF3 Radicals T. J. Wallington and A. GuschinT. N. N. Stein, J. Platz, J. Sehested, L. K. Christensen, and O. J. Nielsen pp 1152–1161 DOI: 10.1021/jp972933w

Experimental and Theoretical Studies of Double Minima in the Potential-Energy Surfaces for HF-Elimination Reactions of SiFx(OH)y+ with H2O (x = 1−3, y = 0−2) via Intramolecular H-Atom Transfer A. E. Ketvirtis, V. I. Baranov, A. C. Hopkinson, and D. K. Bohme pp 1162–1169 DOI: 10.1021/jp9732874

Ab Initio Studies on the Structures and Vibrational Frequencies of Rare Earth Fluorides LnFn (Ln = Er, Tm; n = 1, 2, 3) and Their Positive Ions and an Assessment of Their Ionization and Dissociation Energies Antonija Lesar, Gregor Muri, and Milan Hodošek pp 1170–1176 DOI: 10.1021/jp971341a

Effect of Large-Amplitude Vibrations on the Thermodynamics of Malondialdehyde Alfonso Niño and Camelia Muñoz-Caro pp 1177–1180 DOI: 10.1021/jp972366c

2H NMR Investigations of the Hexadecane/Urea Inclusion Compound Judith Schmider and Klaus Müller pp 1181–1193 DOI: 10.1021/jp972703h

Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH2 Zhen-Feng Xu and Jia-Zhong Sun pp 1194–1199 DOI: 10.1021/jp972959n

United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules Grant D. SmithWolfgang Paul pp 1200–1208 DOI: 10.1021/jp9730858

G2(MP2) and G2(MP2,SVP) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of C5 Hydrocarbons. 2. Substituted Cyclobutenes, Vinylcyclopropene, Spiropentane, and Methyltetrahedrane Donald W. Rogers, Frank J. McLafferty, and Andrew V. Podosenin pp 1209–1213 DOI: 10.1021/jp9731720 Supporting Info

Anomalous Change of Bond Energies in the Cluster Ion N2H+(H2)n Kenzo Hiraoka, Jun Katsuragawa, and Akihito MinamitsuEdgar W. IgnacioShinichi Yamabe pp 1214–1218 DOI: 10.1021/jp973194m

Theoretical Study of Alternative Ring Forms of α-l-Fucopyranose Gábor I. Csonka and Krisztina ÉliásIstván KolossváryCarlos P. SosaImre G. Csizmadia pp 1219–1229 DOI: 10.1021/jp973320m

Effect of Hydrogen Bonding on the Vibrations of p-Benzosemiquinone Radical Anion Chang-Guo Zhan and Daniel M. Chipman pp 1230–1235 DOI: 10.1021/jp973400q

Issue 08

Electric Dipole Polarizability of As4, a Challenging Problem for Both Experiment and Theory Uwe Hohm and Dirk GoebelPanaghiotis Karamanis and George Maroulis pp 1237–1240 DOI: 10.1021/jp973469y

Solvent Reorganization in Long-Range Electron Transfer:  Density Matrix Approach Akira Okada, Vladimir Chernyak, and Shaul Mukamel pp 1241–1251 DOI: 10.1021/jp972918r

Ultrafast Time-Resolved UV−Visible and Infrared Absorption Spectroscopy of Binuclear Rhenium(I) Polypyridyl Complexes in Solution Laurence C. Abbott, Caroline J. Arnold, Tian-Qing Ye, Keith C. Gordon, Robin N. Perutz, Ronald E. Hester, and John N. Moore pp 1252–1260 DOI: 10.1021/jp972526k

Triplet State Characteristics of Higher Fullerenes Mihály Kállay, Károly Németh, and Péter R. Surján pp 1261–1273 DOI: 10.1021/jp972739+

Valence and Dipole Binding of Electrons to Uracil C. Desfrançois, V. Periquet, Y. Bouteiller, and J. P. Schermann pp 1274–1278 DOI: 10.1021/jp9728417

Supramolecularity and Photodimerization of Isophorone:  FTIR and Molecular Mechanics Studies Huguette Gonçalves, Germaine Robinet, Michèle Barthelat, and Armand Lattes pp 1279–1287 DOI: 10.1021/jp9729270

Effect of a Gas Bubbling and Stirring on the Oscillating Bray−Liebhafsky Reaction Peter Ševík and L'ubica Adamkov pp 1288–1291 DOI: 10.1021/jp9717711

Role of State Specificity in the Temperature- and Pressure-Dependent Unimolecular Rate Constants for HO2 → H + O2 Dissociation Kihyung Song and William L. Hase pp 1292–1296 DOI: 10.1021/jp972581t

Laser-Photolysis Studies of Isocyanide Complexes of Chlorochromium(III) Tetraphenylporphyrin in Toluene Solutions Mikio Hoshino, Takahiro Nagamori, Hiroshi Seki, Teiji Chihara, Takahiro Tase, and Yasuo WakatsukiMasahiko Inamo pp 1297–1303 DOI: 10.1021/jp9725902

Kinetics of Protonation of Polymethacrylic Acid in Aqueous Solution Matthias Herzig and Wilhelm Knoche pp 1304–1308 DOI: 10.1021/jp972804f

Photodissociation of BrONO2 and N2O5:  Quantum Yields for NO3 Production at 248, 308, and 352.5 nm Matthew H. Harwood, James B. Burkholder, and A. R. Ravishankara pp 1309–1317 DOI: 10.1021/jp9729829

Dynamical Patterns in Arrays of Coupled Chemical Oscillators and Excitators V. Votrubová, P. Hasal, L. Schreiberová, and M. Marek pp 1318–1328 DOI: 10.1021/jp973041z

Heterogeneous Interconversion Reactions of BrNO2, ClNO2, Br2, and Cl2 A. Frenzel, V. Scheer, R. Sikorski, Ch. George, W. Behnke, and C. Zetzsch pp 1329–1337 DOI: 10.1021/jp973044b

Photochemical Properties of Excited Triplet State of 6H-Purine-6-thione Investigated by Laser Flash Photolysis Maksudul M. Alam, Mamoru Fujitsuka, Akira Watanabe, and Osamu Ito pp 1338–1344 DOI: 10.1021/jp973274q

Reactions of O- with Various Alkanes:  Competition between Hydrogen Abstraction and Reactive Detachment Susan T. Arnold, Robert A. Morris, and A. A. Viggiano pp 1345–1348 DOI: 10.1021/jp9733429

Kinetic Study in a Microwave-Induced Plasma Afterglow of the Cu (2S) Atom Reaction with CH3Br at Temperatures between 300 and 804 K and with CH3I between 300 and 696 K Chris Vinckier and Inge Vanhees pp 1349–1355 DOI: 10.1021/jp973386h

Proton Transfer in Dissociative Protonation Processes Leticia González, Otilia Mó, and Manuel Yáñez pp 1356–1364 DOI: 10.1021/jp971849d

Geometry Optimization of Charged Molecules in an External Electric Field Applied to F-·H2O and I-·H2O Visvaldas Kairys and John D. Head pp 1365–1370 DOI: 10.1021/jp9722824

A Density Functional, Infrared Linear Dichroism, and Normal Coordinate Study of Phenol and its Deuterated Derivatives:  Revised Interpretation of the Vibrational Spectra Gábor KereszturyFerenc Billes and Miklós KubinyiTom Sundius pp 1371–1380 DOI: 10.1021/jp972585y

Reaction of a Cr Atom with H2, N2, and O2:  A Density Functional Study Ana Martínez pp 1381–1388 DOI: 10.1021/jp972747q

1- and 2-Adamantyl Radicals and Cations in the Gas Phase:  Thermochemistry and Mass Spectrometry Christiane Aubry, John L. Holmes, and John C. Walton pp 1389–1393 DOI: 10.1021/jp9728924

Anharmonic Force Fields and Accurate Thermochemistry of H2SiO, cis-HSiOH, and trans-HSiOH Jan M. L. Martin pp 1394–1404 DOI: 10.1021/jp9731718

Structure Determination of Methyl Nicotinate and Methyl Picolinate by Gas Electron Diffraction Combined with ab Initio Calculations Hajime Kiyono, Ryosuke Tatsunami, Teruyo Kurai, Hiroshi Takeuchi, Toru Egawa, and Shigehiro Konaka pp 1405–1411 DOI: 10.1021/jp9732017 Supporting Info

Direct Scaling of Primitive Valence Force Constants:  An Alternative Approach to Scaled Quantum Mechanical Force Fields Jon Baker, Andrzej A. Jarzecki, and Peter Pulay pp 1412–1424 DOI: 10.1021/jp980038m

Gas-Phase 1H NMR Studies of Internal Rotation Activation Energies and Conformer Stabilities of Asymmetric N,N-Disubstituted Formamides and Trifluoroacetamides A. N. Taha, S. M. Neugebauer Crawford, and N. S. True pp 1425–1430 DOI: 10.1021/jp9734080

Issue 09

Inner Sphere Reorganization Dynamics Accompanying Charge Transfer in Cyanoterphenyl Gregory D. Scholes, Pavel Matousek, Anthony W. Parker, David Phillips, and Michael Towrie pp 1431–1437 DOI: 10.1021/jp973007k

Statistical Inhomogeneous Broadening of Infrared and Raman Transitions in Highly Vibrationally Excited XY6 Molecules A. A. Makarov, I. Yu. Petrova, E. A. Ryabov, and V. S. Letokhov pp 1438–1449 DOI: 10.1021/jp972487c

Photodissociation Dynamics of Trimethylene Sulfoxide Fei Wu, Xirong Chen, and Brad R. Weiner pp 1450–1456 DOI: 10.1021/jp973080a

One-Electron Oxidation of Sterically Hindered Amines to Nitroxyl Radicals:  Intermediate Amine Radical Cations, Aminyl, α-Aminoalkyl, and Aminylperoxyl Radicals O. Brede, D. Beckert, C. Windolph, and H. A. Göttinger pp 1457–1464 DOI: 10.1021/jp980089j

Single Photon Infrared Emission Spectroscopy:  A Study of IR Emission from UV Laser Excited PAHs between 3 and 15 μm D. J. Cook, S. Schlemmer, N. Balucani, D. R. Wagner, J. A. Harrison, B. Steiner, and R. J. Saykally pp 1465–1481 DOI: 10.1021/jp9724434

Collisional Attenuation of Focused CH3Cl Molecular Beams in a Hexapole Filter David A. Blunt, Sean A. Harris, Wan-ping Hu, and Peter W. Harland pp 1482–1488 DOI: 10.1021/jp9731664

The Nitric Acid−Water Complex:  Microwave Spectrum, Structure, and Tunneling M. Canagaratna, J. A. Phillips, M. E. Ott, and K. R. Leopold pp 1489–1497 DOI: 10.1021/jp980033p Supporting Info

Solvent Effect on the O2(b1Σg+) → O2(a1Δg) Emission Spectrum Dean Weldon, Bojie Wang, Tina D. Poulsen, Kurt V. Mikkelsen, and Peter R. Ogilby pp 1498–1500 DOI: 10.1021/jp9802275

Tunneling Abstraction Reactions of Tritium Atoms with HD and with Mixtures of H2 and D2 in Superfluid and Normal-Fluid 3He−4He Media at 1.3 K Yasuyuki Aratono, Takuro Matsumoto, Toshiyuki Takayanagi, Takayuki Kumada, Kenji Komaguchi, and Tetsuo Miyazaki pp 1501–1506 DOI: 10.1021/jp9721208

Laser Flash Photolysis Study of Alkylhalocarbenes Generated from Non-Nitrogenous Precursors Marc Robert, Igor Likhotvorik, and Matthew S. PlatzSarah C. Abbot, Mary M. Kirchhoff, and Richard Johnson pp 1507–1513 DOI: 10.1021/jp972464y

Ab Initio Study of HOCl, HCl, H2O, and Cl2 Interacting with Four Water Molecules Franz M. Geiger, Janice M. Hicks, and Angel C. de Dios pp 1514–1522 DOI: 10.1021/jp972515r

Dynamic Aspects in Host−Guest Interactions. 5. Kinetics of the Metal Complexation Reactions of 2-(5-Bromo-2-pyridylazo)-5-(N-propyl-N-sulfopropylamino)phenol Associated with Cyclodextrin Inclusion Reactions Noboru Yoshida, Hiroyuki Yamaguchi, and Miwako Higashi pp 1523–1529 DOI: 10.1021/jp972686w Supporting Info

Computational Study on the Thermochemistry of Cyclopentadiene Derivatives and Kinetics of Cyclopentadienone Thermal Decomposition Hai WangKenneth Brezinsky pp 1530–1541 DOI: 10.1021/jp9728262

On the Mechanism of Homogeneous Decomposition of the Chlorinated Silanes. Chain Reactions Propagated by Divalent Silicon Species Mark T. Swihart and Robert W. Carr pp 1542–1549 DOI: 10.1021/jp973174k

Atmospheric Chemistry of CH3I:  Reaction with Atomic Chlorine at 1−700 Torr Total Pressure and 295 K Merete BildeTimothy J. Wallington pp 1550–1555 DOI: 10.1021/jp973303x

Oscillations of the Bray−Liebhafsky Reaction at Low Flow Rates in a Continuous Flow Stirred Tank Reactor Frank G. Buchholtz and Sebastian Broecker pp 1556–1559 DOI: 10.1021/jp973362a

Ab Initio Study of the Hydrogen Bond and Proton Transfer in 2-(2‘-Hydroxyphenyl)benzothiazole and 2-(2‘-Hydroxyphenyl)bezimidazole M. A. Ríos and M. C. Ríos pp 1560–1567 DOI: 10.1021/jp971949j

Density Functional Calculations of Thermochemical Equilibria Hansong Cheng, Vipul S. Parekh, John W. Mitchell, and Kathryn S. Hayes pp 1568–1575 DOI: 10.1021/jp972330k Supporting Info

A Distributed Model of the Electrical Response of Organic Molecules Joyce M. Stout and Clifford E. Dykstra pp 1576–1582 DOI: 10.1021/jp972354r

Reactivity and Regioselectivity of Hydroxyl Radical Addition to Halogenated Ethenes Sanja Sekušak, Klaus R. Liedl, and Aleksandar Sabljić pp 1583–1594 DOI: 10.1021/jp972449t

Quantum-Mechanical Study of Thermodynamic and Bonding Properties of MgF2 E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and A. Costales pp 1595–1601 DOI: 10.1021/jp972516j

Electronic States and Potential Energy Curves of Zirconium and Hafnium Carbon Monoxide Hang Tan, Muzhen Liao, and K. Balasubramanian pp 1602–1607 DOI: 10.1021/jp9728971

Structure, Bonding, and Stability of Small Boron−Lithium Clusters Kiet A. Nguyen and Koop Lammertsma pp 1608–1614 DOI: 10.1021/jp972864l

An Isotropic Hopping Model for Singly Charged Xe Clusters Demosthenes C. AthanasopoulosKevin E. Schmidt pp 1615–1624 DOI: 10.1021/jp972960m

New Pathway for the CH3 + OH → CH2 + H2O Reaction on a Triplet Surface Craig Wilson and Gabriel G. Balint-Kurti pp 1625–1631 DOI: 10.1021/jp973026u

Infrared Spectra of Substituted Polycyclic Aromatic Hydrocarbons Stephen R. Langhoff, Charles W. Bauschlicher, Jr., Douglas M. Hudgins, Scott A. Sandford, and Louis J. Allamandola pp 1632–1646 DOI: 10.1021/jp9731563

Structure and Energetics of Ground-State Hypericin:  Comparison of Experiment and Theory J. W. Petrich, M. S. Gordon, and M. Cagle pp 1647–1651 DOI: 10.1021/jp973442e

Spin−Orbit Splittings in Mg+−Neutral Complexes Spiridoula Matsika and Russell M. Pitzer pp 1652–1656 DOI: 10.1021/jp980032x

Issue 10

Femtochemistry in Nanocavities:  Reactions in Cyclodextrins A. Douhal, T. Fiebig, M. Chachisvilis, and A. H. Zewail pp 1657–1660 DOI: 10.1021/jp980518d

The 248-nm Excimer-Laser-Ablation Mechanism of Liquid Benzene Derivatives:  Photochemical Formation of Benzyl Radical Leads to Ablation Yasuyuki Tsuboi, Koji Hatanaka, Hiroshi Fukumura, and Hiroshi Masuhara pp 1661–1665 DOI: 10.1021/jp973034a

Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction Maria S. Topaler, Thomas C. Allison, David W. Schwenke, and Donald G. Truhlar pp 1666–1673 DOI: 10.1021/jp9731922 Supporting Info

Rotational Relaxation in Supercritical Carbon Dioxide Revisited:  A Study of Solute-Induced Local Density Augmentation Janet L. deGrazia and Theodore W. RandolphJames A. O'Brien pp 1674–1681 DOI: 10.1021/jp9733734

Isomerization and Dissociation in Competition:  The Two-Component Dissociation Rates of Energy Selected Methyl Formate Ions Oleg A. Mazyar and Tomas Baer pp 1682–1690 DOI: 10.1021/jp980180n

The Role of Solvent Friction in an Orbital Symmetry Controlled Reaction:  Ring Closure of a Carbonyl Ylide to cis-2,3-Diphenyloxirane Matthew Lipson and Kevin S. Peters pp 1691–1696 DOI: 10.1021/jp9801976

Vibronic Behavior and Electron Spin Relaxation of Jahn−Teller Complex Cu(H2O)62+ in (NH4)2Mg(SO4)2·6H2O Single Crystal Stanisław K. Hoffmann, Janina Goslar, Wojciech Hilczer, Maria A. Augustyniak, and Miranda Marciniak pp 1697–1707 DOI: 10.1021/jp971834f

Gas-Phase Reactions of Nickel Oxide Clusters with Nitric Oxide. 1. Formation of Nitrogen Dioxide on Nickel Oxide Cluster Anions W. D. Vann, R. L. Wagner, and A. W. Castleman, Jr. pp 1708–1718 DOI: 10.1021/jp972617h

Dissociative Photodetachment Dynamics of Isomeric Forms of N3O2- M. Sowa Resat, V. Zengin, M. C. Garner, and R. E. Continetti pp 1719–1724 DOI: 10.1021/jp973228q

Spectroscopy and Photochemistry of meso-Diphenyltribenzonaphthoporphyrin at Low Temperatures:  A Novel System for Hole-Burning Applications Bernd Plagemann, Indrek Renge, Alois Renn, and Urs P. Wild pp 1725–1732 DOI: 10.1021/jp9733532

Reactivities and Collision-Induced Dissociation of Vanadium Oxide Cluster Cations R. C. Bell, K. A. Zemski, K. P. Kerns, H. T. Deng, and A. W. Castleman, Jr. pp 1733–1742 DOI: 10.1021/jp9734538

Formation of Cobalt−C60 Clusters:  Tricapped Co(C60)3 Unit Tsuyoshi Kurikawa, Satoshi Nagao, Ken Miyajima, Atsushi Nakajima, and Koji Kaya pp 1743–1747 DOI: 10.1021/jp980209n

Physics of Nickel Clusters. 2. Electronic Structure and Magnetic Properties B. V. Reddy, S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena pp 1748–1759 DOI: 10.1021/jp980262b

Kinetics and Thermochemistry of the Reactions of CH3CCl2 and (CH3)2CCl Radicals with Molecular Oxygen Vadim D. Knyazev, Ákos Bencsura, and Irene R. Slagle pp 1760–1769 DOI: 10.1021/jp9726089 Supporting Info

Thermochemistry of the R−O2 Bond in Alkyl and Chloroalkyl Peroxy Radicals Vadim D. Knyazev and Irene R. Slagle pp 1770–1778 DOI: 10.1021/jp9726091 Supporting Info

Absolute and Relative Rate Constants for the Reactions CH3C(O)O2 + NO and CH3C(O)O2 + NO2 and Thermal Stability of CH3C(O)O2NO2 Jens Sehested, Lene Krogh Christensen, Trine Møgelberg, and Ole J. NielsenTimothy J. Wallington and Andrei GuschinJohn J. Orlando andGeoffrey S. Tyndall pp 1779–1789 DOI: 10.1021/jp972881a

Kinetics and Mechanism of the BrO Self-Reaction:  Temperature- and Pressure-Dependent Studies Matthew H. Harwood, David M. Rowley, R. Anthony Cox, and Roderic L. Jones pp 1790–1802 DOI: 10.1021/jp973264p

Rate Constant of the HONO + HONO → H2O + NO + NO2 Reaction from ab Initio MO and TST Calculations A. M. Mebel and M. C. LinC. F. Melius pp 1803–1807 DOI: 10.1021/jp973449w

Novel Bimolecular Reactions between NH3 and HNO3 in the Gas Phase R. N. MusinM. C. Lin pp 1808–1814 DOI: 10.1021/jp9801370

Ab Initio Molecular-Orbital Study of Hydrogen-Bonded Complexes of Carbonyl Aliphatic Compounds and Hydrogen Fluoride Petia Bobadova-Parvanova and Boris Galabov pp 1815–1819 DOI: 10.1021/jp9710852

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions Jiabo Li, Tianhai Zhu, Christopher J. Cramer, and Donald G. Truhlar pp 1820–1831 DOI: 10.1021/jp972682r Supporting Info

Highly Accurate Estimates of Hydrogen-Bond Energies Relying on Basis Set Convergence Patterns Klaus R. Liedl and Romano T. Kroemer pp 1832–1836 DOI: 10.1021/jp972697p

Theoretical Study of the Bicyclic Nitrogen Tetroxide Cation, NO4+ Anatoli A. Korkin, Marcel Nooijen, Rodney J. Bartlett, and Karl O. Christe pp 1837–1842 DOI: 10.1021/jp973138l

SAC-CI Study on the Excited and Ionized States of Free-Base Porphin:  Rydberg Excited States and Effect of Polarization and Rydberg Functions Y. Tokita, J. Hasegawa, and H. Nakatsuji pp 1843–1849 DOI: 10.1021/jp9731361

On the Singlet Diradical Character of S2N2 Richard D. Harcourt, Thomas M. Klapötke, Axel Schulz, and Peter Wolynec pp 1850–1853 DOI: 10.1021/jp9733835

Structure and Vibrational Spectra of Chlorofluorocarbon Substitutes:  An Experimental and ab Initio Study of Fluorinated Ethers CHF2OCF3 (E125), CHF2OCHF2 (E134), and CH3OCF3 (E143A) D. A. Good and J. S. Francisco pp 1854–1864 DOI: 10.1021/jp980048n

Structure and Thermodynamics of H+(H2O)n (n = 9, 21, 40) Clusters between 0 and 300 K. A Monte Carlo Study Marcus Svanberg and Jan B. C. Pettersson pp 1865–1872 DOI: 10.1021/jp980052z

Characterization of a Dihydrogen Bond on the Basis of the Electron Density P. L. A. Popelier pp 1873–1878 DOI: 10.1021/jp9805048

Structure and Energetics of Protonated ω-Methoxy Alcohols J. E. Szulejko and T. B. McMahonV. Troude, G. Bouchoux, and H. E. Audier pp 1879–1887 DOI: 10.1021/jp972204g

Kinetics and Mechanisms of Complexation of the Cesium Cation by 5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetramethoxycalix[4]arene in Solution Urs C. Meier and Christian Detellier pp 1888–1893 DOI: 10.1021/jp973239j

Issue 11

Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies José C. Corchado and Donald G. Truhlar pp 1895–1898 DOI: 10.1021/jp9800463

Existence of a Hydroperoxy and Water (HO2·H2O) Radical Complex S. Aloisio and J. S. Francisco pp 1899–1902 DOI: 10.1021/jp972173p

Sudden Approximation Mass Validity Criteria Values for Accurate Transition Probabilities in Two-Mode Collinear Collisions G. J. Recker and G. A. Pfeffer pp 1903–1905 DOI: 10.1021/jp972711y

Simulations of Solvation Dynamics Using a Nonlinear Response Approach P. van der Meulen, A. M. Jonkman, and M. Glasbeek pp 1906–1911 DOI: 10.1021/jp972073j

Role of Renner Teller and Spin−Orbit Interaction in the Dynamics of the O(3P) + CH2ICl Reaction X. Gao, J. Essex-Lopresti, S. Munro, M. P. Hall, D. J. Smith, and R. Grice pp 1912–1917 DOI: 10.1021/jp973079b

Vibrational Relaxation in Liquid Phenylacetylene. 1 M. Kołodziejski, G. Waliszewska, and H. Abramczyk pp 1918–1926 DOI: 10.1021/jp9732468

State Selective Predissociation Spectroscopy of Hydrogen Bromide Ions (HBr+) via the 2Σ+ ← 2Πi(i=1/2, 3/2) Transition Martin Penno, Andrea Holzwarth, and Karl-Michael Weitzel pp 1927–1934 DOI: 10.1021/jp973238r Supporting Info

Vibrational-Energy Redistribution and Vibronic Coupling in 1-Naphthol·Water Complexes Richard Knochenmuss, Volker Karbach, Claudia Wickleder, Stephan Graf, and Samuel Leutwyler pp 1935–1944 DOI: 10.1021/jp9720698

Excited States of 1,6-Methano[10]annulene:  Site Selection Fluorescence and Fluorescence Excitation Spectroscopy on S1 Lorenzo Catani, Cristina Gellini, and Pier Remigio Salvi pp 1945–1953 DOI: 10.1021/jp980161d

Reactions of Lanthanide Cations with Methanol Clusters Wenyun Lu and Shihe Yang pp 1954–1962 DOI: 10.1021/jp980151c

Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl Snežana Zarić and Michael B. Hall pp 1963–1964 DOI: 10.1021/jp971713f

Time-Resolved O3 Chemical Chain Reaction Kinetics via High-Resolution IR Laser Absorption Methods Axel Kulcke, Brad Blackmon, William B. Chapman, In Koo Kim, and David J. Nesbitt pp 1965–1972 DOI: 10.1021/jp972486k

Complex Oscillations in the Bromate−Oxalic Acid−Acetone−Manganese(II)−Sulfuric Acid Reaction in Batch Marcos C. Guedes and Roberto B. Faria pp 1973–1975 DOI: 10.1021/jp973078j

Atmospheric Chemistry of CH2BrCl, CHBrCl2, CHBr2Cl, CF3CHBrCl, and CBr2Cl2 M. BildeT. J. WallingtonC. FerronatoJ. J. Orlando, G. S. Tyndall, E. Estupiñan, and S. Haberkorn pp 1976–1986 DOI: 10.1021/jp9733375

Gaseous [N2O5]H+, [N2O4]H+, and Related Species from the Addition of NO2+ and NO+ Ions to Nitric Acid and Its Derivatives Fernando Bernardi, Fulvio Cacace, Giulia de Petris, Federico Pepi, and Ivan Rossi pp 1987–1994 DOI: 10.1021/jp980084m Supporting Info

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Vincenzo Barone and Maurizio Cossi pp 1995–2001 DOI: 10.1021/jp9716997

Theoretical Study on X−H, −O, −OH, −NO, −ONO, and −NO2 (X = CH3, t-C4H9, C13H21) H. T. Thümmel pp 2002–2008 DOI: 10.1021/jp971873r

Ab Initio Study of the Potential Energy Surfaces for the Reaction C + CH → C2 + H M. Boggio-Pasqua, Ph. Halvick, M.-T. Rayez, and J.-C. RayezJ.-M. Robbe pp 2009–2015 DOI: 10.1021/jp9726596

Conformations of Stilbene-like Species and New Method of Energy Partition Zhong-Heng Yu, Lin-Tong Li, Wei Fu, and Liang-Ping Li pp 2016–2028 DOI: 10.1021/jp9726605

On the Density Functional Relationship between Static Dipole Polarizability and Global Softness Y. Simón-MansoP. Fuentealba pp 2029–2032 DOI: 10.1021/jp972733k

Electronic Structures of MoF6 and MoOF4 in the Ground and Excited States: A SAC-CI and Frozen-Orbital-Analysis Study Hiromi Nakai, Hiroshi Morita, Pasquale Tomasello, and Hiroshi Nakatsuji pp 2033–2043 DOI: 10.1021/jp973052s

Unimolecular Pyrolysis Mechanisms of Monothioformic and Dithioformic Acids. An ab Initio Study and Evaluation of Rate Constant Jian-Hua Huang, Ke-Li Han, Rong-Shun Zhu, Guo-Zhong He, and Nan-Quan Lou pp 2044–2049 DOI: 10.1021/jp973213s

Theoretical Calculation of Proton Affinities Using Basis Set Functions Defined by the Generator Coordinate Method Nelson Henrique Morgon pp 2050–2054 DOI: 10.1021/jp973281e

Molecular and Electronic Structures of (TiXH6)0/-, X = B, Al, Ga, Compounds América García, Jose M. Mercero, Joseph E. Fowler, and Jesus M. Ugalde pp 2055–2064 DOI: 10.1021/jp973365n Supporting Info

Theoretical Study of the Solvent Effect on Triiodide Ion in Solutions Hirofumi Sato, Fumio Hirata, and Anne B. Myers pp 2065–2071 DOI: 10.1021/jp9732827

Structures, Vibrational Spectra, and Relative Energetics of HBrO3 Isomers Sujata Guha and Joseph S. Francisco pp 2072–2079 DOI: 10.1021/jp980299w

Molecular Structure of p-Azoxyanisole, a Mesogen, Determined by Gas-Phase Electron Diffraction Augmented by ab Initio Calculations Nobuhiko Kuze, Motoi Ebizuka, Hideo Fujiwara, Hiroshi Takeuchi, Toru Egawa, and Shigehiro KonakaGeza Fogarasi pp 2080–2086 DOI: 10.1021/jp980321l Supporting Info

Effect of Formate Concentration on Radical Formation in the Radiolysis of Aqueous Methyl Viologen Solutions Norihisa Chitose, Jay A. LaVerne, and Yosuke Katsumura pp 2087–2090 DOI: 10.1021/jp980494a

Issue 12

New Medium-Size Basis Sets To Evaluate the Dispersion Interaction of Hydrocarbon Molecules Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, and Kazutoshi Tanabe pp 2091–2094 DOI: 10.1021/jp973467d

van der Waals Broadening of the Electronic Spectra of 1-Azabicyclo[2.2.2]octane:  Inversion into Lennard-Jones Pair Potentials Arthur M. Halpern, B. R. Ramachandran, and Ali Tagol pp 2095–2101 DOI: 10.1021/jp973470x

Exchange Processes in Disordered Systems Studied by Solid-State 2D NMR Michael Vogel and Ernst Rössler pp 2102–2108 DOI: 10.1021/jp973461o

Two-Directional Photoinduced Electron Transfer in a Trichromophoric System Sigrid Depaemelaere and Frans C. De SchryverJan W. Verhoeven pp 2109–2116 DOI: 10.1021/jp980039e

Second-Sphere and Outer-Sphere Proton Relaxation of Paramagnetic Complexes:  From EPR to NMRD J. W. Chen, R. L. Belford, and R. B. Clarkson pp 2117–2130 DOI: 10.1021/jp9704067

Low-Frequency Vibrations of all-trans-Retinal:  Far-Infrared and Raman Spectra and Density Functional Calculations Francesco Luigi Gervasio, Gianni Cardini, Pier Remigio Salvi, and Vincenzo Schettino pp 2131–2136 DOI: 10.1021/jp9724636

Thermodynamic Model of the System H+−NH4+−SO42-−NO3-−H2O at Tropospheric Temperatures Simon L. Clegg and Peter BrimblecombeAnthony S. Wexler pp 2137–2154 DOI: 10.1021/jp973042r

Thermodynamic Model of the System H+−NH4+−Na+−SO42-−NO3-−Cl-−H2O at 298.15 K Simon L. Clegg and Peter BrimblecombeAnthony S. Wexler pp 2155–2171 DOI: 10.1021/jp973043j

The Periodate−Glycol Reaction. 4. Activation Energies, Equilibria, and a Mechanism Jay E. Taylor pp 2172–2176 DOI: 10.1021/jp980241h

Properties of the Experimental Crystal Charge Density of Methylammonium Hydrogen Maleate. A Salt with a Very Short Intramolecular O−H−O Hydrogen Bond Dennis Madsen, Claus Flensburg, and Sine Larsen pp 2177–2188 DOI: 10.1021/jp972419q Supporting Info

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers Andrzej Nowek, Rashad Sims, Peter Babinec, and Jerzy Leszczynski pp 2189–2193 DOI: 10.1021/jp972532g Supporting Info

Prototropic Equilibria in 4-Thiouracil:  A Combined Spectroscopic and ab Initio SCF-MO Investigation Yuri V. RubinYuri MorozovDivi Venkateswarlu and Jerzy Leszczynski pp 2194–2200 DOI: 10.1021/jp9726798

Ab Initio Study of Potassium Ion Clusters of Methanol and Acetonitrile and a Systematic Comparison with Hydrated Clusters M. Saiful Islam, Richard A. Pethrick, and David Pugh pp 2201–2208 DOI: 10.1021/jp972792y

Study of the Stability of BrClO3 Isomers Joseph S. Francisco and Jason Clark pp 2209–2214 DOI: 10.1021/jp972853s

Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals P. E. Maslen, C. Ochsenfeld, C. A. White, M. S. Lee, and M. Head-Gordon pp 2215–2222 DOI: 10.1021/jp972919j

On the Electronic Structure of NLi2 and PLi2, Ground and Low-Lying Excited States Demeter Tzeli, Aristotle Papakondylis, and Aristides Mavridis pp 2223–2230 DOI: 10.1021/jp972998z

CO2−Fluorocarbon and CO2−Hydrocarbon Interactions from First-Principles Calculations Phong Diep, Kenneth D. Jordan, J. Karl Johnson, and Eric J. Beckman pp 2231–2236 DOI: 10.1021/jp9730306

Radical Addition to Alkenes:  Further Assessment of Theoretical Procedures Ming Wah Wong and Leo Radom pp 2237–2245 DOI: 10.1021/jp973427+ Supporting Info

Ab Initio Geometry Determinations of Proteins. 1. Crambin Christian Van Alsenoy, Ching-Hsing Yu, Anik Peeters, Jan M. L. Martin, and Lothar Schäfer pp 2246–2251 DOI: 10.1021/jp980260r Supporting Info

On the Reactivity of Ti+(4F,2F):  Reaction of Ti+ with OH2 Arantxa Irigoras, Joseph E. Fowler, and Jesus M. Ugalde p 2252 DOI: 10.1021/jp980734m

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 p 2252 DOI: 10.1021/jp9807625

Issue 13

Role of Lewis Acid(AlCl3)−Aromatic Ring Interactions in Friedel−Craft's Reaction:  An ab Initio Study P. Tarakeshwar, Jin Yong Lee, and Kwang S. Kim pp 2253–2255 DOI: 10.1021/jp9807322

Dynamics of Excited Solvated Electrons in Aqueous Solution Monitored with Femtosecond-Time and Polarization Resolution M. Assel, R. Laenen, and A. Laubereau pp 2256–2262 DOI: 10.1021/jp972499y

Structure and Dynamics of S2 and S1 Diphenylacetylene in Solution Studied by Picosecond Time-Resolved CARS Spectroscopy Taka-aki Ishibashi and Hiro-o Hamaguchi pp 2263–2269 DOI: 10.1021/jp972809c

Angular Distributions for the Cl + C2H6 → HCl + C2H5 Reaction Observed via Multiphoton Ionization of the C2H5 Radical S. Alex Kandel, T. Peter Rakitzis, Topaz Lev-On, and Richard N. Zare pp 2270–2273 DOI: 10.1021/jp9801828

Distance Measurements by Dipolar Recoupling Two-Dimensional Solid-State NMR S. Kiihne, M. A. Mehta, J. A. Stringer, D. M. Gregory, J. C. Shiels, and G. P. Drobny pp 2274–2282 DOI: 10.1021/jp9721412

Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H2O + He*(21S) → H2O+ + He + e-. Comparison with the Metastable He*(23S) Toshimasa Ishida pp 2283–2288 DOI: 10.1021/jp972814g

The NO Dimer, 14N and 15N Isotopomers Isolated in Argon Matrix: A Near-, Mid-, and Far-Infrared Study Lahouari Krim and Nelly Lacome pp 2289–2296 DOI: 10.1021/jp9733274

← Vibronic Spectra and -State Fluorescence Lifetimes of Methylvinoxy Isomers Sarah Williams, Eyal Zingher, and James C. Weisshaar pp 2297–2301 DOI: 10.1021/jp980451u

Static SIMS Studies of Reactions on Mimics of Polar Stratospheric Clouds II:  Low-Temperature, Low-Pressure Interactions of Cl2 and Cl2O with Solid Ice Films Heather A. Donsig, Dawn Herridge, and John C. Vickerman pp 2302–2308 DOI: 10.1021/jp973002n

Kinetic Studies of Negative Ion Reactions in a Quadrupole Ion Trap:  Absolute Rate Coefficients and Ion Energies Edward R. Lovejoy and Robert R. Wilson pp 2309–2315 DOI: 10.1021/jp973391l

The Reactions of Selected Acetates with the OH Radical in the Presence of NO:  Novel Rearrangement of Alkoxy Radicals of Structure RC(O)OCH()Ŕ Ernesto C. Tuazon, Sara M. Aschmann, Roger Atkinson, and William P. L. Carter pp 2316–2321 DOI: 10.1021/jp980081+

Mechanism of Amine Sensitization in Shocked Nitromethane Yuri A. Gruzdkov and Yogendra M. Gupta pp 2322–2331 DOI: 10.1021/jp9803236

Ab Initio Tests of the Marcus Equation for the Prediction of the Position of the Transition State for the Reaction H + C2H5R → CH4 + CH2R with R = H, CH3, NH2, CN, CF3, and C6H5 W. T. Lee and Richard I. Masel pp 2332–2341 DOI: 10.1021/jp971955f

Iron-57 NMR Chemical Shifts and Mössbauer Quadrupole Splittings in Metalloporphyrins, Ferrocytochrome c, and Myoglobins:  A Density Functional Theory Investigation Nathalie Godbout, Robert Havlin, Renzo Salzmann, Peter G. Debrunner, and Eric Oldfield pp 2342–2350 DOI: 10.1021/jp972542h

Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone Michael L. McKee, Metin Balci, Hamdullah Kilic, and Ersin Yurtsever pp 2351–2356 DOI: 10.1021/jp972966b Supporting Info

The Potential Energy Surface of Guanine Is Not Flat:  An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions Jerzy Leszczynski pp 2357–2362 DOI: 10.1021/jp972950l Supporting Info

Ab Initio Vibrational Analysis of Cyclopropene, Its Fluoro Derivatives, and Their Deutero Analogues M. S. Baird, K. Spencer, S. V. Krasnoshchiokov, Yu. N. Panchenko, N. F. Stepanov, and G. R. De Maré pp 2363–2371 DOI: 10.1021/jp972988y Supporting Info

Vibrationally Excited OD Radicals from the Reaction of Oxygen Atoms with Chemisorbed Deuterium on Tungsten H. K. Shin pp 2372–2380 DOI: 10.1021/jp973190h

Theoretical Study on Salicylaldehyde and 2-Mercaptobenzaldehyde:  Intramolecular Hydrogen Bonding Gyusung ChungOhyun Kwon and Younghi Kwon pp 2381–2387 DOI: 10.1021/jp973366f

Proton Reactivity and Electronic Structure of Phenoxyl Radicals in Water G. N. R. Tripathi pp 2388–2397 DOI: 10.1021/jp9808633

Unusual Hydrogen Bonds. H···π Interactions Isabel Rozas, Ibon Alkorta, and José Elguero p 2398 DOI: 10.1021/jp980937a

Issue 14

Molecular and Atomic Polarizabilities:  Thole's Model Revisited Piet Th. van Duijnen and Marcel Swart pp 2399–2407 DOI: 10.1021/jp980221f

Isomeric C24•+ Carbon Cluster Ions Derived from Perchlorocoronene. Reactions of Carbon-Cluster Ions with Pyridine Jing (Jenifer) Sun, Stefan Caltapanides, and Hans-Friedrich Grützmacher pp 2408–2414 DOI: 10.1021/jp972577h

Magnetic Circular Dichroism and Absorption Spectra of the NH Radical in an Argon Matrix Vaughan S. Langford and Bryce E. Williamson pp 2415–2423 DOI: 10.1021/jp980534a

Interpolated Variational Transition-State Theory by Mapping José C. Corchado, E. Laura Coitiño, Yao-Yuan Chuang, Patton L. Fast, and Donald G. Truhlar pp 2424–2438 DOI: 10.1021/jp9801267 Supporting Info

Density Functional Study of Addition of Fluoromethyl Radicals to Fluoroethylenes:  Estimation of Activation Energies Jacek Korchowiec and Tadafumi Uchimaru pp 2439–2442 DOI: 10.1021/jp980744n Supporting Info

Theoretical Studies of Ag−Ag Closed-Shell Interaction in the Silver(I) Dimer Bis-μ-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine) Dinitrato Disilver(I): A RHF and Density Functional Study Jaouad El-Bahraoui, Jose Molina Molina, and Dolores Portal Olea pp 2443–2448 DOI: 10.1021/jp971389o

Predicting the Proton Affinities of H2O and NH3 Kirk A. PetersonSotiris S. Xantheas, David A. Dixon, and Thom H. Dunning, Jr. pp 2449–2454 DOI: 10.1021/jp971510r

Analytical Potentials for HF Dimer and Larger HF Clusters from ab Initio Calculations Matthew P. Hodges and Anthony J. StoneEnrique Cabaleiro Lago pp 2455–2465 DOI: 10.1021/jp972148j

Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors Ersan Demiralp and William A. Goddard III pp 2466–2471 DOI: 10.1021/jp9728161

Influence of Crystal Packing on Molecular Geometry:  A Crystallographic and Theoretical Investigation of Selected Diorganotin Systems Mark A. Buntine, Veronica J. Hall, Frances J. Kosovel, and Edward R. T. Tiekink pp 2472–2482 DOI: 10.1021/jp9728722 Supporting Info

Ab Initio Calibration Study of the Heat of Formation, Geometry, and Anharmonic Force Field of Fluoroacetylene B. Joakim Persson and Peter R. TaylorJan M. L. Martin pp 2483–2492 DOI: 10.1021/jp973286b

Ab Initio Calculations of the 13C NMR Spectrum of 2-Propyl Cations in Ion Pairs1 Dan Frcaşiu, Dan Hâncu, and James F. Haw pp 2493–2499 DOI: 10.1021/jp973382c

Issue 15

Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes Pavel Hobza and Vladimír ŠpirkoHeinrich L. Selzle and Edward W. Schlag pp 2501–2504 DOI: 10.1021/jp973374w

Molecular Dynamics in Shape Space and Femtosecond Vibrational Spectroscopy of Metal Clusters Constantine Yannouleas and Uzi Landman pp 2505–2508 DOI: 10.1021/jp980407e

Electronic Structure of (CS2)2- Andrei Sanov and W. Carl LinebergerKenneth D. Jordan pp 2509–2511 DOI: 10.1021/jp9809639

Intramolecular Electron Transfer from Manganese(II) Coordinatively Linked to a Photogenerated Ru(III)−Polypyridine Complex:  A Kinetic Analysis Helena Berglund-Baudin, Licheng Sun, Roman Davidov, Mikael Sundahl, Stenbjörn Styring, Björn Åkermark, Mats Almgren, and Leif Hammarström pp 2512–2518 DOI: 10.1021/jp9731866

Ionization and Dissociation of Benzaldehyde Using Short Intense Laser Pulses D. J. Smith, K. W. D. Ledingham, H. S. Kilic, T. McCanny, W. X. Peng, and R. P. SinghalA. J. Langley and P. F. TadayC. Kosmidis pp 2519–2526 DOI: 10.1021/jp9802127

Wavelength Dependence of the Nonlinear Absorption of C60− and C70−Toluene Solutions J. Barroso, A. Costela, I. García-Moreno, and J. L. Saiz pp 2527–2532 DOI: 10.1021/jp980367e

Efficiency of Thermionic Emission from C60 Rongping Deng and Olof Echt pp 2533–2539 DOI: 10.1021/jp980704j

Control of Mosaic and Turing Patterns by Light and Electric Field in the Methylene Blue−Sulfide−Oxygen System M. Watzl and A. F. Münster pp 2540–2546 DOI: 10.1021/jp9727411

FTIR Product Study of the Reactions CH3O2 + CH3O2 and CH3O2 + O3 G. S. TyndallT. J. Wallington and J. C. Ball pp 2547–2554 DOI: 10.1021/jp972784h

Photochemistry of Quinone-Bridged Amino Acids. Intramolecular Trapping of an Excited Charge-Transfer State1 Guilford Jones, II and Xiaohua Qian pp 2555–2560 DOI: 10.1021/jp972325g

Reactions of Laser-Ablated Co and Ni Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and DFT Calculations of Metal Nitride Molecular Species and Complexes Lester Andrews, Angelo Citra, George V. Chertihin, William D. Bare, and Matthew Neurock pp 2561–2571 DOI: 10.1021/jp9802836

Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach U. Salzner, P. G. Pickup, and R. A. PoirierJ. B. Lagowski pp 2572–2578 DOI: 10.1021/jp971652l

Ab Initio/IGLO/GIAO-MP2 Study of Hypercoordinate Square-Pyramidal Carbocations1 G. K. Surya Prakash, Golam Rasul, and George A. Olah pp 2579–2583 DOI: 10.1021/jp972470u Supporting Info

Density Functional Study of Bergman Cyclization of Enediynes Wei-Chen Chen, Nai-yuan Chang, and Chin-hui Yu pp 2584–2593 DOI: 10.1021/jp973261c

The Energy of Interaction between Two Acetone Molecules:  A Potential Function Constructed from ab Initio Data Jose M. Hermida-Ramón and Miguel A. Ríos pp 2594–2602 DOI: 10.1021/jp973309m

Theoretical Study for Autoionization of Liquid Water:  Temperature Dependence of the Ionic Product (pKw) Hirofumi Sato and Fumio Hirata pp 2603–2608 DOI: 10.1021/jp973364v

Accuracy of G2 Calculations for the Reactions of Hydroxyl Radicals with Alkanes Ignacio Aliagas and Scott Gronert pp 2609–2612 DOI: 10.1021/jp973390t

An Evaluation of Density Functional Theory and ab Initio Predictions for Bridge-Bonded Aluminum Compounds Brian G. Willis and Klavs F. Jensen pp 2613–2623 DOI: 10.1021/jp9800012

Electronic Structure of Dipole-Bound Anions Maciej GutowskiKenneth D. JordanPiotr Skurski pp 2624–2633 DOI: 10.1021/jp980123u

Issue 16

Stabilization Energies and Rotational Motions in Clathrate Hydrate of Benzene Studied by Molecular Dynamics Simulations Kazuhisa Fujii and Yoji ArataHideki TanakaMasaru Nakahara pp 2635–2640 DOI: 10.1021/jp9731516

EPR Studies Associated with the Electrochemical Reduction of C60 and Supramolecular Complexes of C60 in Toluene−Acetonitrile Solvent Mixtures Scott A. Olsen, Alan M. Bond, Richard G. Compton, Georgii Lazarev, Peter J. Mahon, Frank Marken, Colin L. Raston, Vanda Tedesco, and Richard D. Webster pp 2641–2649 DOI: 10.1021/jp972956a

Study of Small Water Clusters Using the Effective Fragment Potential Model Grant N. Merrill and Mark S. Gordon pp 2650–2657 DOI: 10.1021/jp9733633

Time-Dependent Fluorescence Spectra of Large Molecules in Polar Solvents Chao-Ping Hsu, Yuri Georgievskii, and R. A. Marcus pp 2658–2666 DOI: 10.1021/jp980255n

On the Mechanism of the Decomposition of Acidic O3 Solutions, Thermally or H2O2-Initiated Knud Sehested, Hanne Corfitzen, Jerzy Holcman, and Edwin J. Hart pp 2667–2672 DOI: 10.1021/jp9721053

Water Density Effects on Homogeneous Water-Gas Shift Reaction Kinetics Steven F. Rice, Richard R. Steeper, and Jason D. Aiken pp 2673–2678 DOI: 10.1021/jp972368x

Infrared and Raman Spectroscopy of Bis(4,4-dimethyl-2,5-cyclohexadien-1-ylidene). Vibrational Assignment by Hartree−Fock and Density Functional Theory Calculations and Depolarization Method Bong Hyun Boo, Sang Yeon Lee, and Hoon-Kyun Na pp 2679–2684 DOI: 10.1021/jp973260k

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase Franz Kramp and Suzanne E. Paulson pp 2685–2690 DOI: 10.1021/jp973289o

Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane Hiroshi Yoshida and Hiroatsu Matsuura pp 2691–2699 DOI: 10.1021/jp9800766

Molecular Structure and Conformational Analysis of Some Alkylthio-Substituted Bithiophenes. Theoretical and Experimental Investigation Nicolas DiCésare, Michel Belletête, François Raymond, Mario Leclerc, and Gilles Durocher pp 2700–2707 DOI: 10.1021/jp980218w

Molecular Dynamics Studies of the Kinetics of Freezing of (NaCl)108 Clusters Jinfan Huang, Xiaolei Zhu, and Lawrence S. Bartell pp 2708–2715 DOI: 10.1021/jp980226c

Ab Initio Investigation of Reaction Pathways for Intramolecular Charge Transfer in Dimethylanilino Derivatives A. L. SobolewskiW. Sudholt and W. Domcke pp 2716–2722 DOI: 10.1021/jp980435x

Effect of Structure and Conformation on Raman Trace Scattering Intensities in Hydrocarbons K. M. Gough and J. R. Dwyer pp 2723–2731 DOI: 10.1021/jp980972h

Ab Initio Study of the Solvent Effects on the Singlet−Triplet Gap of Nitrenium Ions and Carbenes Carlos Gonzalez, Albeiro Restrepo-Cossio, Manuel Márquez, Kenneth B. Wiberg, and Michael De Rosa pp 2732–2738 DOI: 10.1021/jp981150n

Issue 17

Theoretical Study of Solvent Effects on the Intramolecular Charge Transfer of a Hemicyanine Dye Xuan Cao, Robert W. Tolbert, Jeanne L. McHale, and W. D. Edwards pp 2739–2748 DOI: 10.1021/jp972190e

Molecular Dynamics Simulation of a Double-Helical β-Carrageenan Hexamer Fragment in Water K. UedaA. ImamuraJ. W. Brady pp 2749–2758 DOI: 10.1021/jp9723170

Femtosecond Chirped Pulse Excitation of Vibrational Wave Packets in LD690 and Bacteriorhodopsin C. J. Bardeen, Q. Wang, and C. V. Shank pp 2759–2766 DOI: 10.1021/jp980346k

Dynamics of Complex Phthalate Liquids. 1. Structural Effects of Molecular Framework Yoo Joong Kim and Jiri Jonas pp 2767–2777 DOI: 10.1021/jp9803438

Dynamics of Complex Phthalate Liquids. 2. Structural Effects of Side Chains Yoo Joong Kim and Jiri Jonas pp 2778–2784 DOI: 10.1021/jp980365u

Structure and Dynamics of Cl and Br Ions and Atoms in Xe Clusters Yehuda Zeiri pp 2785–2791 DOI: 10.1021/jp973179h

High Resolution Infrared Spectroscopy of the CO2−Br2 Weakly Bound Complex A. Sazonov and R. A. Beaudet pp 2792–2797 DOI: 10.1021/jp973163r

Characterization of Photoinduced Electron Transfer in Jet-Formed Acceptor−Donor Complexes. 1. Isomeric Forms of Complexes of Anthracene with Aniline Derivatives A. Tramer, V. Brenner, P. Millié, and F. Piuzzi pp 2798–2807 DOI: 10.1021/jp9733882

Characterization of Photoinduced Electron Transfer in Jet-Formed Acceptor Donor Complexes. 2. Photoinduced Electron Transfer:  Rates and Mechanisms A. Tramer, V. Brenner, P. Millié, and F. Piuzzi pp 2808–2816 DOI: 10.1021/jp973389u

Solvatochromic Shifts:  A Reconsideration John R. Lombardi pp 2817–2823 DOI: 10.1021/jp973396i

Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters Shannon McDonald, Lars Ojamäe, and Sherwin J. Singer pp 2824–2832 DOI: 10.1021/jp9803539

La2@C72:  Metal-Mediated Stabilization of a Carbon Cage S. Stevenson, P. Burbank, K. Harich, Z. Sun, and H. C. DornP. H. M. van Loosdrecht, M. S. deVries, J. R. Salem, C.-H. Kiang, R. D. Johnson, and D. S. Bethune pp 2833–2837 DOI: 10.1021/jp980452m

Kinetics of Acid-Catalyzed Hydrolysis of a Polyphosphate in Water Henk-Jan de Jager and Anton M. Heyns pp 2838–2841 DOI: 10.1021/jp9730252

Temperature Effect on Selective Tunneling Abstraction Reaction by H Atoms in Neopentane−Alkane Mixtures at 4−100 K Jun Kamagai, Takayuki Kumada, Naoki Kitagawa, Norio Morishita, and Tetsuo Miyazaki pp 2842–2846 DOI: 10.1021/jp9801020

Electron Tunneling in Quasi-One-Dimensional Resonant Molecular Systems. Ab Initio Study Eugene N. Heifets, Iraj Daizadeh, Jian-xin Guo, and Alexei A. Stuchebrukhov pp 2847–2856 DOI: 10.1021/jp980405u

Ultraviolet−Visible Absorption Cross Sections of Gaseous HOI and Its Photolysis at 355 nm Dieter Bauer, Trevor Ingham, Shaun A. Carl, Geert K. Moortgat, and John N. Crowley pp 2857–2864 DOI: 10.1021/jp9804300

First Demonstration of Selective Triplet Quenching in the Radical−Triplet Pair Mechanism (RTPM) of Chemically Induced Dynamic Electron Polarization (CIDEP) Guanglong He, Ciping Chen, Junlin Yang, and Guangzhi Xu pp 2865–2869 DOI: 10.1021/jp9804906

Cobalt Porphyrin Catalyzed Reduction of CO2. Radiation Chemical, Photochemical, and Electrochemical Studies D. Behar, T. Dhanasekaran, and P. NetaC. M. Hosten, D. Ejeh, and P. HambrightEtsuko Fujita pp 2870–2877 DOI: 10.1021/jp9807017

Theoretical Study of Intramolecular Long-Range Electron Transfer Reactions between Porphyrin and Benzoquinone:  Ab Initio Calculations of Electronic Coupling Element Shigehiko Hayashi and Shigeki Kato pp 2878–2887 DOI: 10.1021/jp971978u

Site of Protonation of Alkyl- and Arylhydrazines Probed by 14N, 15N, and 13C NMR Relaxation and Quantum Chemical Calculations Alessandro Bagno, Enzo Menna, Elisabetta Mezzina, Gianfranco Scorrano, and Domenico Spinelli pp 2888–2892 DOI: 10.1021/jp972461l

A Density Functional Study of the Addition of Water to SO3 in the Gas Phase and in Aqueous Solution Evert Jan Meijer and Michiel Sprik pp 2893–2898 DOI: 10.1021/jp972146z

Hydrogen Bonding and Density Functional Calculations:  The B3LYP Approach as the Shortest Way to MP2 Results Marek Lozynski and Danuta Rusinska-RoszakHans-Georg Mack pp 2899–2903 DOI: 10.1021/jp973142x

Diffusion Equation and Distance Scaling Methods of Global Optimization:  Applications to Crystal Structure Prediction Ryszard J. Wawak, Jaroslaw Pillardy, Adam Liwo, Kenneth D. Gibson, and Harold A. Scheraga pp 2904–2918 DOI: 10.1021/jp972424u

Correlation Analysis of Chemical Bonds Terumasa YamasakiWilliam A. Goddard III pp 2919–2933 DOI: 10.1021/jp973195e

Electronic Structures of 9,10-Anthrylene Dimers and Trimers in Solution:  Formation of Charge Separation States Depending on Alkyl Substituent Groups Katsura Nishiyama, Tsuyoshi Honda, Heribert Reis, Uwe Müller, Klaus Müllen, Wolfram Baumann, and Tadashi Okada pp 2934–2943 DOI: 10.1021/jp973251b

Trimethyl Phosphate−Water Interaction:  A Matrix-Isolation Infrared and ab Initio Study K. Sankaran, V. Vidya, and K. S. ViswanathanLisa George and Surjit Singh pp 2944–2953 DOI: 10.1021/jp9733330

High Level and Dual Level Direct Dynamics in the Intramolecular Proton Transfer of Hydrogenoxalate Anion. Influence of Tunneling and Isotopic Effect Antonio Fernández-Ramos, Jesús Rodríguez-Otero, and Miguel A. Ríos pp 2954–2961 DOI: 10.1021/jp980269t

Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects Thomas R. Cundari, Henry A. Kurtz, and Tie Zhou pp 2962–2966 DOI: 10.1021/jp980438+

On the Radiation Chemical Kinetics of the Precursor to the Hydrated Electron Simon M. Pimblott and Jay A. LaVerne pp 2967–2975 DOI: 10.1021/jp980496v

Dissociation of Ionized 1,2-Ethanediol and 1,2-Propanediol:  Proton-Transport Catalysis with Electron Transfer Paul J. A. RuttinkPeter C. BurgersLorne M. Fell and Johan K. Terlouw pp 2976–2980 DOI: 10.1021/jp9805353 Supporting Info

Methyl Cation Affinity vs Proton Affinity in Substituted Benzenes:  An ab Initio Study Zvonimir B. Maksić, Mirjana Eckert-Maksić, and Andrea Knežević pp 2981–2987 DOI: 10.1021/jp9809282

Proton Affinity and Gas-Phase Basicity of Urea Feng Wang, Shuguang Ma, Duxi Zhang, and R. Graham Cooks pp 2988–2994 DOI: 10.1021/jp9804493

Issue 18

Revised Heat of Formation for Gaseous Boron:  Basis Set Limit ab Initio Binding Energies of BF3 and BF Jan M. L. MartinPeter R. Taylor pp 2995–2998 DOI: 10.1021/jp9807930

EPR Chiral Discrimination of R- and S-Anion Radicals Cheryl D. Stevenson, Aaron L. Wilham, and Eric C. Brown pp 2999–3001 DOI: 10.1021/jp980862a

Behavior of Polyatomic Molecules in Intense Infrared Laser Beams K. W. D. Ledingham, R. P. Singhal, D. J. Smith, T. McCanny, P. Graham, H. S. Kilic, W. X. Peng, S. L. Wang, A. J. Langley, P. F. Taday, and C. Kosmidis pp 3002–3005 DOI: 10.1021/jp9816162

Resonances:  Bridge between Spectroscopy and Dynamics Joel M. Bowman pp 3006–3017 DOI: 10.1021/jp980725d

Photophysical Properties of Intramolecular Charge-Transfer Excited Singlet State of Aminofluorenone Derivatives Tomoyuki Yatsuhashi, Yuka Nakajima, Tetsuya Shimada, and Haruo Inoue pp 3018–3024 DOI: 10.1021/jp980158u

Dynamics and Kinetic Isotope Effect for the Double Proton Transfer in Formamidine Monohydrated Complex Using Direct Semiempirical Dynamics Calculation Yongho Kim pp 3025–3036 DOI: 10.1021/jp9733072

Reactions of NO+ in Heterogeneous Water Clusters L. Angel and A. J. Stace pp 3037–3041 DOI: 10.1021/jp980214r

Electronic Structure in Pyridinium-Based Metal-to-Ligand Charge-Transfer Excited States by Step-Scan FTIR Time-Resolved Spectroscopy Pingyun Chen and Richard A. PalmerThomas J. Meyer pp 3042–3047 DOI: 10.1021/jp980225k

A Study of 2H- and 2D-Benzotriazole in Their Lowest Electronic States by UV−Laser Double-Resonance Spectroscopy Wolfgang Roth, Christoph Jacoby, Arnim Westphal, and Michael Schmitt pp 3048–3059 DOI: 10.1021/jp980239q

Computational Study of a Terphenyl-Based Eu3+ Complex:  Effect of Small Amounts of Water Frank C. J. M. van Veggel, Manon P. Oude Wolbers, and David N. Reinhoudt pp 3060–3066 DOI: 10.1021/jp980300r Supporting Info

Vibrational Spectroscopy of Small Br-·(H2O)n and I-·(H2O)n Clusters:  Infrared Characterization of the Ionic Hydrogen Bond Patrick Ayotte, Christopher G. Bailey, Gary H. Weddle, and Mark A. Johnson pp 3067–3071 DOI: 10.1021/jp9803900

Assignment of the Lowest Excited States of C70 and Evidence for Fluorescence from the S2 State A. Sassara, G. Zerza, and M. Chergui pp 3072–3077 DOI: 10.1021/jp980422j

Triplet-State Dynamics of C70 X. L. R. Dauw, O. G. Poluektov, J. B. M. Warntjes, M. V. Bronsveld, and E. J. J. Groenen pp 3078–3082 DOI: 10.1021/jp980925p

High-Temperature Reactions of Fullerene C60 with H and OH T. Sommer and P. Roth pp 3083–3088 DOI: 10.1021/jp973304p

Substituent Effect and Deuterium Isotope Effect of Ultrafast Intermolecular Electron Transfer:  Coumarin in Electron-Donating Solvent Hideaki Shirota, Haridas Pal, Keisuke Tominaga, and Keitaro Yoshihara pp 3089–3102 DOI: 10.1021/jp973376g

Learning and Recognition in Excitable Chemical Reactor Networks W. Hohmann, M. Kraus, and F. W. Schneider pp 3103–3111 DOI: 10.1021/jp980377f

Absolute Rate Constants for the Reactions of Cl Atoms with a Series of Esters Alberto Notario, Georges Le Bras, and Abdelwahid Mellouki pp 3112–3117 DOI: 10.1021/jp980416n

HPLC Studies on the Photochemical Formation of Free Radicals from Malonic Acid Istvan SzalaiHorst-Dieter FörsterlingZoltan Noszticzius pp 3118–3120 DOI: 10.1021/jp980448a

New Rate Constants for Ten OH Alkane Reactions from 300 to 400 K:  An Assessment of Accuracy Neil M. Donahue and James G. AndersonKenneth L. Demerjian pp 3121–3126 DOI: 10.1021/jp980532q

HCl Yield from OH + ClO:  Stratospheric Model Sensitivities and Elementary Rate Theory Calculations Manvendra K. Dubey, Mark P. McGrath, Gregory P. Smith, and F. Sherwood Rowland pp 3127–3133 DOI: 10.1021/jp9808476

Singlet−Triplet Gaps and Spin Potentials Rubicelia Vargas, Marcelo Galván, and Alberto Vela pp 3134–3140 DOI: 10.1021/jp972984t

Stability, Properties, and Electronic g Tensors of the H2COH Radical Pablo J. Bruna and Friedrich Grein pp 3141–3150 DOI: 10.1021/jp973066y

Connections between High-Density Scaling Limits of DFT Correlation Energies and Second-Order Z-1 Quantum Chemistry Correlation Energy Stanislav Ivanov and Mel Levy pp 3151–3156 DOI: 10.1021/jp9731415

Isomers and Transition States of the Na4+ Clusters. Ab Initio Studies of Geometries and Absorption Spectra Kenji MishimaKoichi YamashitaAndré Bandrauk pp 3157–3161 DOI: 10.1021/jp9800362

Development of New Exchange-Correlation Functionals. 2 David J. Tozer and Nicholas C. Handy pp 3162–3168 DOI: 10.1021/jp980259s

F4+:  A Stable Three-Electron Bonded Complex and a Challenge for Standard ab Initio Computational Methods Philippe C. Hiberty and Nathalie Berthe-Gaujac pp 3169–3174 DOI: 10.1021/jp980466s

Theoretical Study of the H2 + NO and Related Reactions of [H2NO] Isomers Raman Sumathi, Debasis Sengupta, and Minh Tho Nguyen pp 3175–3183 DOI: 10.1021/jp9804953

An Experimental and Theoretical Investigation of the Olefinic Carbon Chemical Shift Tensors in trans-Stilbene and Pt(η2-trans-stilbene)(PPh3)2 Guy M. Bernard, Gang Wu, and Roderick E. Wasylishen pp 3184–3192 DOI: 10.1021/jp980558h

Ab Initio Study of Aziridines and Diaziridines:  Nitrogen Inversion, Ring Opening, and Thermochemistry Ida M. B. Nielsen pp 3193–3201 DOI: 10.1021/jp9805499 Supporting Info

A Simple Coupling Scheme between Hartree−Fock and Local Spin-Density Functional Theories Sherif A. Kafafi and El-Sayed R. H. El-Gharkawy pp 3202–3208 DOI: 10.1021/jp980707w

Theory of Electronic Structure and Nuclear Quadrupole Interactions in Heroin Ranjit Pati and T. P. DasN. SahooS. N. Ray pp 3209–3214 DOI: 10.1021/jp980731+

Issue 19

Effect of NO on the Isotopically Selective Dissociation of CF3Br with a Transversely Excited Atmospheric CO2 Laser J. I. del Barrio, R. Fernández Cézar, and F. M. G-Tablas pp 3215–3218 DOI: 10.1021/jp9802230

Threshold Photoelectron−Photoion Coincidence Spectroscopy of Perfluorocarbons. 1. Saturated Perfluorocarbons C2F6, C3F8, and n-C4F10 Gary K. Jarvis, Kenneth J. Boyle, Chris A. Mayhew, and Richard P. Tuckett pp 3219–3229 DOI: 10.1021/jp9719016

Threshold Photoelectron−Photoion Coincidence Spectroscopy of Perfluorocarbons. 2. Unsaturated and Cyclic Perfluorocarbons C2F4, C3F6, 2-C4F8, and c-C4F8 Gary K. Jarvis, Kenneth J. Boyle, Chris A. Mayhew, and Richard P. Tuckett pp 3230–3237 DOI: 10.1021/jp971902y

UV Photodissociation of Matrix-Isolated Propionyl Chloride Paul R. Winter, Brad Rowland, Wayne P. Hess, Juliusz G. Radziszewski, Mark. R. Nimlos, and G. Barney Ellison pp 3238–3248 DOI: 10.1021/jp980286i

Spectroscopic and Theoretical Study of (CF3SO2)2N- (TFSI-) and (CF3SO2)2NH (HTFSI) I. Rey, P. Johansson, J. Lindgren, J. C. Lassègues, J. Grondin, and L. Servant pp 3249–3258 DOI: 10.1021/jp980375v

Reactions of Laser-Ablated Boron Atoms with Ethylene and Ethane. Infrared Spectra and DFT Calculations for Several Novel BC2Hx (x = 1, 2, 3, 4, 5) Molecules Lester Andrews, Dominick V. Lanzisera, and Parviz HassanzadehYacine Hannachi pp 3259–3267 DOI: 10.1021/jp980437h

Hydrogen Bonding in the Indole−Water Complex:  A High Resolution UV Study of the Hydrogen Donor Conformer R. M. Helm, M. Clara, Th. L. Grebner, and H. J. Neusser pp 3268–3272 DOI: 10.1021/jp980597t

Van Der Waals versus Hydrogen-Bonding in Complexes of Indole with Argon, Water, and Benzene by Mass-Analyzed Pulsed Field Threshold Ionization J. E. Braun, Th.L. Grebner, and H. J. Neusser pp 3273–3278 DOI: 10.1021/jp980649e

Characterization of the (D2O)2 Hydrogen-Bond-Acceptor Antisymmetric Stretch by IR Cavity Ringdown Laser Absorption Spectroscopy J. B. Paul, R. A. Provencal, and R. J. Saykally pp 3279–3283 DOI: 10.1021/jp980763x

Spectroscopy of Jet-Cooled Water Complexes with Coumarin 151:  Observation of Vibronically Induced Conformational Barrier Crossing Brian A. Pryor, Phillip M. Palmer, Peter M. Andrews, Mitchell B. Berger, and Michael R. Topp pp 3284–3292 DOI: 10.1021/jp980900q

Ultraviolet−Visible Absorption Cross Sections of Gaseous HOBr Trevor Ingham, Dieter Bauer, Jochen Landgraf, and John N. Crowley pp 3293–3298 DOI: 10.1021/jp980272c

Structural and Geometrical Isomerizations of Cyclopropane. Quantum Chemical and RRKM Calculations Faina Dubnikova and Assa Lifshitz pp 3299–3306 DOI: 10.1021/jp980503f

Transient Photoresponse of the Tris(2,2‘-bipyridine)ruthenium(II)-Catalyzed Minimal Bromate Oscillator Akiko KaminagaIchiro Hanazaki pp 3307–3314 DOI: 10.1021/jp980618j

Aromatic Ring-Forming Reactions of Metastable Diacetylene with 1,3-Butadiene Caleb A. Arrington, Christopher Ramos, Allison D. Robinson, and Timothy S. Zwier pp 3315–3322 DOI: 10.1021/jp980648m

HONO Solubility and Heterogeneous Reactivity on Sulfuric Acid Surfaces C. A. Longfellow, T. Imamura, A. R. Ravishankara, and D. R. Hanson pp 3323–3332 DOI: 10.1021/jp9807120

Solvent Effect on Intramolecular Long-Range Electron-Transfer Reactions between Porphyrin and Benzoquinone in an Acetonitrile Solution:  Molecular Dynamics Calculations of Reaction Rate Constants Shigehiko Hayashi and Shigeki Kato pp 3333–3342 DOI: 10.1021/jp980934y

Experimental and Theoretical Studies of MCF3+ (M = Fe and Co):  Reactivities, Structures, and Potential Energy Surface for C−F Activation Quan Chen and Ben S. Freiser pp 3343–3351 DOI: 10.1021/jp981336m

Electron Transition Current Density in Molecules. 2. Ab Initio Calculations for Electronic Transitions in Ethylene and Formaldehyde Teresa B. Freedman, Xuling Gao, Mei-Ling Shih, and Laurence A. Nafie pp 3352–3357 DOI: 10.1021/jp972345i

Theoretical Study of the Reaction CH(Χ2Π) + NO(Χ2Π). 3. Determination of the Branching Ratios N. Marchand, J. C. Rayez, and S. C. Smith pp 3358–3367 DOI: 10.1021/jp980159m

Ti4+ and Zr4+ inside Aluminosilicate and Borosilicate Cages:  A Computational Study J. A. Tossell pp 3368–3371 DOI: 10.1021/jp9804547

Ab Initio Study of Polycyclic Aromatic Hydrocarbons in Their Ground and Excited States John V. Goodpaster, James F. Harrison, and Victoria L. McGuffin pp 3372–3381 DOI: 10.1021/jp980467k Supporting Info

Theoretical Studies of Steric Effects on Intraligand Electron Delocalization: Implications for the Temporal Evolution of MLCT Excited States Niels H. Damrauer, Brandon T. Weldon, and James K. McCusker pp 3382–3397 DOI: 10.1021/jp9805095 Supporting Info

Theoretical Investigation of the Low-Lying Electronic States of Dioxirane:  Ring Opening to Dioxymethane and Dissociation into CO2 and H2 Josep M. Anglada, Josep M. Bofill, Santiago Olivella, and Albert Solé pp 3398–3406 DOI: 10.1021/jp980501v

The Lennard-Jones Function:  A Quantitative Description of the Spatial Correlation of Electrons As Determined by the Exclusion Principle Ronald J. Gillespie, David Bayles, James Platts, George L. Heard, and R. F. W. Bader pp 3407–3414 DOI: 10.1021/jp980592w

Bifurcated Hydrogen Bonding in 2-Trifluoromethylphenol Confirmed by Gas Electron Diffraction Attila Kovács and István Hargittai pp 3415–3419 DOI: 10.1021/jp980700e Supporting Info

Variational Transition State Theory and Tunneling Calculations with Reorientation of the Generalized Transition States for Methyl Cation Transfer Angels González-Lafont, Jordi Villà, José M. Lluch, and Juan BertránRozeanne StecklerDonald G. Truhlar pp 3420–3428 DOI: 10.1021/jp9807672

New Interpretation of the Valence Tautomerism of 1,6-Methano[10]annulenes and Its Application to Fullerene Derivatives Cheol Ho Choi and Miklos Kertesz pp 3429–3437 DOI: 10.1021/jp980773y

A High-Level Computational Study on the Thermochemistry and Thermal Decomposition of Sulfur Mustard (2,2‘-Dichloroethyl Sulfide):  A Chemical Warfare Agent Mikhail N. Glukhovtsev and Robert D. BachChristopher J. Nagel pp 3438–3446 DOI: 10.1021/jp9811676 Supporting Info

Diffusion of Photochemically Generated Intermediate Radicals in Water−Ethanol Mixed Solvents Koichi Okamoto, Noboru Hirota, and Masahide Terazima pp 3447–3454 DOI: 10.1021/jp9803743

Comment on the Possibility of Excited Recoil Energy Distributions in the Products of Complex-Forming Reactions with No Exit Barrier L. Bonnet and J. C. Rayez pp 3455–3456 DOI: 10.1021/jp980125e

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, H. J. Geise, and B. Van der Veken p 3457 DOI: 10.1021/jp9813802

Noble Gas Endohedral Complexes of C60 Buckminsterfullerene Richard B. Darzynkiewicz and Gustavo E. Scuseria p 3458 DOI: 10.1021/jp9815917

Issue 20

A 2Σ+ ← X 2Π Electronic Absorption Spectrum of CCO- in a Neon Matrix J. Fulara, M. Grutter, M. Wyss, and J. P. Maier pp 3459–3461 DOI: 10.1021/jp980879t

Electronic Spectroscopy of Carbon Chains John P. Maier pp 3462–3469 DOI: 10.1021/jp9807219

Laser Flash Photolysis Studies on the Monohydroxy Derivatives of Benzophenone A. C. Bhasikuttan, A. K. Singh, D. K. Palit, A. V. Sapre, and J. P. Mittal pp 3470–3480 DOI: 10.1021/jp972375l

Photochemical Reaction Dynamics of O(1D) with Saturated Hydrocarbons, CH4, C2H6, and C3H8, under Bulk Conditions and in van der Waals Complexes Shin-ichi Wada and Kinichi Obi pp 3481–3491 DOI: 10.1021/jp973344t

Consecutive Biradicals during the Photolysis of 2,12-Dihydroxy-2,12-dimethylcyclododecanone:  Low- and High-Field Chemically Induced Dynamic Nuclear Polarizations (CIDNP) Study Olga B. Morozova, Yuri P. Tsentalovich, Alexandra V. Yurkovskaya, and Renad Z. Sagdeev pp 3492–3497 DOI: 10.1021/jp980271k

Photodissociation of Gas-Phase Polycylic Aromatic Hydrocarbon Cations Scott P. Ekern, Alan G. Marshall, Jan Szczepanski, and Martin Vala pp 3498–3504 DOI: 10.1021/jp980488e

Analysis of a Solid-State Conformational Rearrangement Using 15N NMR and X-ray Crystallography Gary McGeorge, Robin K. Harris, Andrei S. Batsanov, and Andrei V. ChurakovA. Margaret ChippendaleJames F. BullockZhehong Gan pp 3505–3513 DOI: 10.1021/jp980543j Supporting Info

Excited-State Reaction Dynamics of Chlorine Dioxide in Water from Absolute Resonance Raman Intensities Catherine E. Foster and Philip J. Reid pp 3514–3523 DOI: 10.1021/jp981002x

Electron Energy Loss and DFT/SCI Study of the Singlet and Triplet Excited States and Electron Attachment Energies of Tetramethylsilane, Hexamethyldisilane, Tris(trimethylsilyl)silane, and Tetramethoxysilane Vroni Huber, Knut R. Asmis, Anne-Christelle Sergenton, and Michael AllanStefan Grimme pp 3524–3531 DOI: 10.1021/jp980537n

Substituent Effects in Mixed Trihalobenzenes Igor NovakAnthony W. Potts pp 3532–3536 DOI: 10.1021/jp9806516

Thermochemical and Kinetic Analysis of the H, OH, HO2, O, and O2 Association Reactions with Cyclopentadienyl Radical Xian Zhong and Joseph W. Bozzelli pp 3537–3555 DOI: 10.1021/jp9804446

Investigation on the Insertion Channel in the S(3P) + H2 Reaction Hiroumi Shiina, Akira Miyoshi, and Hiroyuki Matsui pp 3556–3559 DOI: 10.1021/jp980650d

Stabilized Koopmans' Theorem Calculations on the π* Anion States of 1,4,5,8-Tetrahydronaphthalene Yu-Hsin Wei and Hsiu-Yao Cheng pp 3560–3564 DOI: 10.1021/jp972999r

Hydrolysis of Ferric Ion in Water and Conformational Equilibrium Richard L. Martin, P. Jeffrey Hay, and Lawrence R. Pratt pp 3565–3573 DOI: 10.1021/jp980229p

Hydrogen-Bonding Cooperativity and Competing Inter- and Intramolecular Associations:  A Unified Approach Doukeni Missopolinou and Costas Panayiotou pp 3574–3581 DOI: 10.1021/jp980211e

Ab Initio Study of Intramolecular Proton Transfer in Formohydroxamic Acid Deng-Hwa Wu and Jia-Jen Ho pp 3582–3586 DOI: 10.1021/jp980242+

Theoretical Study of the Photodecomposition of Methyl Hg Complexes J. A. Tossell pp 3587–3591 DOI: 10.1021/jp980244u

Influence of Ancillary Ligands on the Kinetics and the Thermodynamics of H2 Addition to IrXH2(PR3)2 (X = Cl, Br, I and R = H, Me):  Comparison between Density Functional Theory and Perturbation Theory E. Clot and O. Eisenstein pp 3592–3598 DOI: 10.1021/jp980284y

Coordination Geometry of the Copper−Pyridine Complex in Frozen Solution As Studied by Proton and Deuterium Two-Dimensional Hyperfine Sublevel Correlation Electron Spin Resonance Spectroscopy A. Pöppl, M. Hartmann, W. Böhlmann, and R. Böttcher pp 3599–3606 DOI: 10.1021/jp980406m

Reactivity Indices in Density Functional Theory:  A New Evaluation of the Condensed Fukui Function by Numerical Integration F. Gilardoni, J. Weber, H. Chermette, and T. R. Ward pp 3607–3613 DOI: 10.1021/jp980521x

Insight into Chemical Reactions from First-Principles Simulations:  The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones Irmgard Frank and Michele ParrinelloAndreas Klamt pp 3614–3617 DOI: 10.1021/jp980531y

Variety of [Fe, N, O] Isomers. A Theoretical Study Andreas Fiedler and Suehiro Iwata pp 3618–3624 DOI: 10.1021/jp980523h

Gas-Phase Basicity of Glycine:  A Comprehensive ab Initio Study Kui Zhang and Alice Chung-Phillips pp 3625–3634 DOI: 10.1021/jp981405x Supporting Info

Issue 21

Millisecond Intensity Fluctuations of Single Molecules at Room Temperature Kenneth D. Weston and Steven K. Buratto pp 3635–3638 DOI: 10.1021/jp973116z

Long-Lived, Multiply Charged Diatomic TiFn+ Ions (n = 1−3) Detlef Schröder, Jeremy N. Harvey, and Helmut Schwarz pp 3639–3642 DOI: 10.1021/jp9807827

Dissociation of Metastable CH3CO Radical Observed by Subpicosecond Time-Clocked Photofragment Imaging Takeshi Shibata, Haiyang Li, Hideki Katayanagi, and Toshinori Suzuki pp 3643–3647 DOI: 10.1021/jp972627i

Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane Charles Doubleday, Jr.Kim Bolton and William L. Hase pp 3648–3658 DOI: 10.1021/jp973273y

Physical Factors Governing the Amplitude of the Electron Transfer Integral in Mixed-Valence Compounds Carmen J. Calzado, Jean-Paul Malrieu, and Javier F. Sanz pp 3659–3667 DOI: 10.1021/jp980105c

Nonadiabatic Redox Reactions in Solution:  A Model of Two Classical Morse Potentials and Its Comparison with Harmonic Approximation Ernst D. German and Alexander M. Kuznetsov pp 3668–3673 DOI: 10.1021/jp980413a

Translational Diffusion Constants and Intermolecular Relaxation in Paramagnetic Solutions with Hyperfine Coupling on the Electronic Site E. Belorizky, D. G. Gillies, W. Gorecki, K. Lang, F. Noack, C. Roux, J. Struppe, L. H. Sutcliffe, J. P. Travers, and X. Wu pp 3674–3680 DOI: 10.1021/jp980397h

Observation and Properties of the Hydrogen-Bonded Heterodimer Tetrahydrothiophene···HCl M. Eugenia Sanz, Juan C. López, and José L. Alonso pp 3681–3689 DOI: 10.1021/jp9803079

A Comparative Study of the Bonding Character in the P4On (n = 6−10) Series by Means of a Vibrational Analysis A. R. S. Valentim, B. Engels, and S. D. PeyerimhoffJ. Clade and M. Jansen pp 3690–3696 DOI: 10.1021/jp9805611

Reactions of Yttrium and Lanthanum Atoms with Nitrogen. Infrared Spectra of the Metal Nitrides and Dinitrogen Complexes in Solid Argon and Nitrogen George V. Chertihin, William D. Bare, and Lester Andrews pp 3697–3704 DOI: 10.1021/jp980871j

Effect of Temperature on the Reaction of HO• with Benzene and Pentahalogenated Phenolate Anions in Subcritical and Supercritical Water John L. Ferry and Marye Anne Fox pp 3705–3710 DOI: 10.1021/jp973471p

Recombination Reactions of Atomic Chlorine in Inert Gases:  A Vibrationally Resolved Transient Kinetics Study at Pressures below 1 atm L.-C. Chang, Y.-S. Hwang, and T.-M. Su pp 3711–3718 DOI: 10.1021/jp980305o

Heterogeneous Interactions of HOBr, HNO3, O3, and NO2 with Deliquescent NaCl Aerosols at Room Temperature J. P. D. Abbatt and G. C. G. Waschewsky pp 3719–3725 DOI: 10.1021/jp980932d

Topological Analysis of the Electron Density Distribution of Bis(diiminosuccinonitrilo)nickel, Ni(C4N4H2)2:  Comparison between Experiment and Theory Tsong-Song Hwang and Yu Wang pp 3726–3731 DOI: 10.1021/jp9724683

Gas Phase Reaction of Neutral Carbon Disulfide with Its Hydride Adduct Anions:  Tandem Mass Spectrometry and Theoretical Studies Y. Gimbert and R. ArnaudJ.-C. TabetEd. de Hoffmann pp 3732–3737 DOI: 10.1021/jp973089c

Correlation of 13C−1H Coupling Constants with Electronic Structure in Bi- and Polycycloalkanes:  A PM3 and HF/6-31G* Analysis Liliana Crciun and James E. Jackson pp 3738–3745 DOI: 10.1021/jp973387+ Supporting Info

Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds R. K. Roy, S. Krishnamurti, P. Geerlings, and S. Pal pp 3746–3755 DOI: 10.1021/jp973450v

From Cyclohexane to 2-Hydroxy-3-oxanone:  A Conformation Study Brian J. Smith pp 3756–3761 DOI: 10.1021/jp980037u Supporting Info

Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods:  An Analysis of ALOGP and CLOGP Methods Arup K. Ghose, Vellarkad N. Viswanadhan, and John J. Wendoloski pp 3762–3772 DOI: 10.1021/jp980230o

Theoretical Studies on the UO22+ and Sr2+ Complexation by Phosphoryl-Containing O=PR3 Ligands:  QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution F. Hutschka, A. Dedieu, L. Troxler, and G. Wipff pp 3773–3781 DOI: 10.1021/jp9804695

Ab Initio Study of Hydrogen-Bonded Complexes of Small Organic Molecules with Water Paul R. Rablen, Jeffrey W. Lockman, and William L. Jorgensen pp 3782–3797 DOI: 10.1021/jp980708o Supporting Info

Size-Dependent Hydrogen Bonds of Cluster Ions between Phenol Cation Radicals and Water Molecules:  A Molecular Orbital Study Suyong Re and Yoshihiro Osamura pp 3798–3812 DOI: 10.1021/jp980468c

Theoretical Study of Cation/Ether Complexes:  Alkali Metal Cations with 1,2-Dimethoxyethane and 12-Crown-4 Susan E. Hill, David Feller, and Eric D. Glendening pp 3813–3819 DOI: 10.1021/jp980522p

Photodissociation Dynamics of Heteronuclear Diatomic Ion (ICl-) in a Linear-Chain Model Jaejin Ka and Seokmin Shin pp 3820–3827 DOI: 10.1021/jp980798x

Quantum Mechanical Rate Constants for O + OH H + O2 for Total Angular Momentum J > 0 David E. Skinner, Timothy C. Germann, and William H. Miller pp 3828–3834 DOI: 10.1021/jp980872b

Theoretical Investigation of Two-State-Reactivity Pathways of H−H Activation by FeO+:  Addition−Elimination, “Rebound”, and Oxene-Insertion Mechanisms Michael Filatov and Sason Shaik pp 3835–3846 DOI: 10.1021/jp980929u

Ab Initio Potential Energy Surface for H + OCS Reactions:  Extended Basis Sets and Correlation Treatment Betsy M. Rice and Cary F. Chabalowski p 3847 DOI: 10.1021/jp981669j

Issue 22

Vibrational Energy Transfer in Methane Excited to 2ν3 in CH4−N2/O2 Mixtures from Laser-Induced Fluorescence Measurements L. Doyennette, F. Menard-Bourcin, J. Menard, C. Boursier, and C. Camy-Peyret pp 3849–3855 DOI: 10.1021/jp9806462

Doppler Spectroscopy of OH Fragments from the Photodissociation of HOCl at 266 and 355 nm Hisashi Fujiwara and Takashi Ishiwata pp 3856–3859 DOI: 10.1021/jp980647u

Solvation and the Excited-State Tautomerization of 7-Azaindole and 1-Azacarbazole:  Computer Simulations in Water and Alcohol Solvents S. Mente and M. Maroncelli pp 3860–3876 DOI: 10.1021/jp980771d Supporting Info

He I Photoelectron Spectroscopic (PES) Study on the Electron Structure of Perchloric Acid, HOClO3, and Fluorine Perchlorate, FOClO3 Li Chunhui, Hong Gongyi, Chen Benming, and Wang DianxunJ. Barrie Peel pp 3877–3879 DOI: 10.1021/jp9732367

Fluorescence Excitation and Hole-Burning Spectra of Jet-Cooled Tropolone−M (M = N2, CO) van der Waals Complexes:  Structures and Proton Tunneling in the S1 State Hidenori Hamabe, Tetsuro Fukuchi, Sakaki Shiraishi, Kaori Nishi, Yukio Nishimura, Takeshi Tsuji, Nobuyuki Nishi, and Hiroshi Sekiya pp 3880–3888 DOI: 10.1021/jp9804188

Superdiatomics and Picosprings:  Cage−Cage Vibrations in C120O, C120O2, and in Three Isomers of C130O Hans-Jürgen Eisler, Frank H. Hennrich, Eva Werner, Andreas Hertwig, Carsten Stoermer, and Manfred M. Kappes pp 3889–3897 DOI: 10.1021/jp980834s

Synthesis and Spectroscopic and Electrochemical Characterization of Di- and Tetrasubstituted C60 Derivatives Karl M. Kadish, Xiang Gao, Eric Van Caemelbecke, Takeomi Hirasaka, Tomoyoshi Suenobu, and Shunichi Fukuzumi pp 3898–3906 DOI: 10.1021/jp981060i

Kinematic Mass Model of Activated Bimolecular Reactions:  Reactions of Vibrationally Excited Reactants Marko Perdih, Ian W. M. Smith, and Adolf Miklavc pp 3907–3915 DOI: 10.1021/jp9724131

Density of States of One-Dimensional Hindered Internal Rotors and Separability of Rotational Degrees of Freedom Vadim D. Knyazev pp 3916–3922 DOI: 10.1021/jp9727005

Predicting Radical−Molecule Barrier Heights:  The Role of the Ionic Surface Neil M. Donahue, James S. Clarke, and James G. Anderson pp 3923–3933 DOI: 10.1021/jp980372i

Kinetics and Mechanism of the Reversible Dissociation of Ammonium Carbamate:  Involvement of Carbamic Acid B. R. Ramachandran, Arthur M. Halpern, and Eric D. Glendening pp 3934–3941 DOI: 10.1021/jp980376n Supporting Info

Multiphase Chemistry of N2O5, ClNO2, and BrNO2 Francis Schweitzer, Philippe Mirabel, and Christian George pp 3942–3952 DOI: 10.1021/jp980748s

Theoretical Study of SiC3+ Pilar Redondo, Ana Sagüillo, and Antonio Largo pp 3953–3958 DOI: 10.1021/jp972426e

A Detailed Theoretical Treatment of the Partial Oxidation of Methane to Syngas on Transition and Coinage Metal (M) Catalysts (M = Ni, Pd, Pt, Cu) Chak-Tong Au, Meng-Sheng Liao, and Ching-Fai Ng pp 3959–3969 DOI: 10.1021/jp9730205

A Theoretical Study of 31P and 95Mo NMR Chemical Shifts in M(CO)5PR3 (M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals Yosadara Ruiz-Morales and Tom Ziegler pp 3970–3976 DOI: 10.1021/jp973308u

Ab Initio Study of Nitromethane Deprotonation by (OH)-·nH2O Clusters Dario Bekšic, Juan Bertrán, and José M. LluchJames T. Hynes pp 3977–3984 DOI: 10.1021/jp973426h

Solvation Effects on Zwitterion Formation Nathan E. Hall and Brian J. Smith pp 3985–3990 DOI: 10.1021/jp980627s

Theoretical Study of Hydrolysis and Condensation of Silicon Alkoxides Satoshi Okumoto and Naokatsu FujitaShinichi Yamabe pp 3991–3998 DOI: 10.1021/jp980705b Supporting Info

3B1, ã 1A1, 1B1, and 1 Electronic States of Jeffrey C. Stephens, Yukio Yamaguchi, C. David Sherrill, and Henry F. Schaefer III pp 3999–4006 DOI: 10.1021/jp980779n

The Tropyl Cation (c-C7H7+) and the Tropyl Radical (c-C7H7) Edmond P. F. LeeTimothy G. Wright pp 4007–4013 DOI: 10.1021/jp980821e

Photodissociation of Dimethylmercury in Argon Matrixes by 193 and 248 nm Laser Irradiation Claudine Crépin, Nicole Legay-Sommaire, John G. McCaffrey, and André Tramer pp 4014–4020 DOI: 10.1021/jp9807975

Issue 23

Femtochemistry 97 Lund, Sweden August 31−September 4, 1997 p 4021 DOI: 10.1021/jp981950y

List of Participants pp 4022–4029 DOI: 10.1021/jp981353b

The Third Femtochemistry Conference:  An Introduction Villy Sundström p 4030 DOI: 10.1021/jp981169q

Femtosecond Real-Time Probing of Reactions. 23. Studies of Temporal, Velocity, Angular, and State Dynamics from Transition States to Final Products by Femtosecond-Resolved Mass Spectrometry Dongping Zhong and Ahmed H. Zewail pp 4031–4058 DOI: 10.1021/jp9805196

The Application of Femtosecond Time-Resolved Coherent Anti-Stokes Raman Scattering for the Investigation of Ground and Excited State Molecular Dynamics of Molecules in the Gas Phase M. Schmitt, G. Knopp, A. Materny, and W. Kiefer pp 4059–4065 DOI: 10.1021/jp972213p

Observation of Predissociated Excited States in Mixed Alkali Trimer Clusters Na2K and K2Na:  Time-Resolved Spectroscopy of Bound−Free Transitions Štefan Vajda, Soeren Rutz, Jens Heufelder, Porfirio Rosendo, Harald Ruppe, Patrick Wetzel, and Ludger Wöste pp 4066–4068 DOI: 10.1021/jp9802984

Ultrafast Dynamics of Small Clusters on the Time Scale of Nuclear Motion Michael Hartmann, Andreas Heidenreich, Jiří Pittner, Vlasta Bonaić-Koutecký, and Joshua Jortner pp 4069–4074 DOI: 10.1021/jp980309t

Molecular Dynamics Simulation of Coulomb Explosion Processes L. Poth and A. W. Castleman, Jr. pp 4075–4081 DOI: 10.1021/jp980311k

Solvation Ultrafast Dynamics of Reactions. 14. Molecular Dynamics and ab Initio Studies of Charge-Transfer Reactions of Iodine in Benzene Clusters Julius T. Su and Ahmed H. Zewail pp 4082–4099 DOI: 10.1021/jp980572u

Trajectory Study of Photodissociation Dynamics in the NaI(H2O) Cluster System Gilles H. Peslherbe, Branka M. Ladanyi, and James T. Hynes pp 4100–4110 DOI: 10.1021/jp9802533

Femtosecond Dynamics of Unimolecular and Unrestricted Bimolecular Reactions Una Marvet, Qingguo Zhang, and Marcos Dantus pp 4111–4117 DOI: 10.1021/jp9732975

Effect of Rotations and Shape Resonances on Photoassociation and Photoacceleration by Short Infrared Laser Pulses P. Backhaus, J. Manz, and B. Schmidt pp 4118–4128 DOI: 10.1021/jp9800057

Femtosecond Dynamics and Vibrational Coherence in Gas-Phase Ultraviolet Photodecomposition of Cr(CO)6 S. A. Trushin, W. Fuss, W. E. Schmid, and K. L. Kompa pp 4129–4137 DOI: 10.1021/jp973133o

Ultrafast Dynamics of Transition Metal Carbonyls:  Photodissociation of Cr(CO)6 and Cr(CO)6·(CH3OH)n Heteroclusters at 280 nm Michael Gutmann, Jörg M. Janello, Markus S. Dickebohm, Markus Grossekathöfer, and Jürgen Lindener-Roenneke pp 4138–4147 DOI: 10.1021/jp9803081

Femtosecond Two-Photon Laser Photoelectron Microscopy S. K. Sekatskii, S. V. Chekalin, A. L. Ivanov, Yu. A. Matveets, A. G. Stepanov, and V. S. Letokhov pp 4148–4153 DOI: 10.1021/jp973153q

Photoinduced Desorption of Molecules from Metal Surfaces Using Femtosecond Pulses: A Model Dynamical Study N. Chakrabarti, N. Sathyamurthy, and J. W. Gadzuk pp 4154–4157 DOI: 10.1021/jp980043q

Femtosecond Dynamics of Solvation:  Microscopic Friction and Coherent Motion in Dense Fluids J. S. Baskin, M. Chachisvilis, M. Gupta, and A. H. Zewail pp 4158–4171 DOI: 10.1021/jp9803384

Wave Packet Dynamics in Ultrafast Spectroscopy of the Hydrated Electron A. Kummrow, M. F. Emde, A. Baltuška, M. S. Pshenichnikov, and D. A. Wiersma pp 4172–4176 DOI: 10.1021/jp980254v

Transient Anisotropy and Fragment Rotational Excitation in the Femtosecond Photodissociation of Triiodide in Solution Thomas Kühne and Peter Vöhringer pp 4177–4185 DOI: 10.1021/jp973154i

Chemical Reactions in Liquids:  Photolysis of OClO in Water J. Thøgersen, C. L. Thomsen, J. Aa. Poulsen, and S. R. Keiding pp 4186–4191 DOI: 10.1021/jp980310s

Dynamics of Predissociation in the Condensed Phase:  Markovian Master Equation Irene Burghardt pp 4192–4206 DOI: 10.1021/jp980220n

Preferential Solvation in the Collisional Deactivation of Vibrationally Highly Excited Azulene in Supercritical Xenon/Ethane Mixtures D. Schwarzer, J. Troe, and M. Zerezke pp 4207–4212 DOI: 10.1021/jp9732266

Microscopic Origin of the Optical Kerr Effect Response of CS2−Pentane Binary Mixtures Thomas Steffen, Nicole A. C. M. Meinders, and Koos Duppen pp 4213–4221 DOI: 10.1021/jp973422c

Overtone Vibrational Dephasing of Chloroform Studied by Higher-Order Nonlinear Spectroscopy Keisuke Tominaga and Keitaro Yoshihara pp 4222–4228 DOI: 10.1021/jp973339p

Femtosecond Spectroscopic Study of Relaxation Processes of Three Amino-Substituted Coumarin Dyes in Methanol and Dimethyl Sulfoxide T. Gustavsson, L. Cassara, V. Gulbinas, G. Gurzadyan, J.-C. Mialocq, S. Pommeret, M. Sorgius, and P. van der Meulen pp 4229–4245 DOI: 10.1021/jp980282d

Nonadiabatic Electron Transfer:  Exact Analytical Expression of through-Conjugated-Bridge Effective Coupling and Its Asymptotics and Zeros Alexander Onipko and Yuriy Klymenko pp 4246–4255 DOI: 10.1021/jp9731359

Vibronic and Vibrational Coherence and Relaxation Dynamics in the TCNE−HMB Complex M. Hayashi, T.-S. Yang, J. Yu, A. Mebel, R. Chang, S. H. Lin, Igor V. Rubtsov, and K. Yoshihara pp 4256–4265 DOI: 10.1021/jp980234t

Theoretical Analysis of Ultrafast Fluorescence Depletion of Vibrational Relaxation of Dye Molecules in Solution Yong He, Yijia Xiong, Zhaohui Wang, Qihe Zhu, and Fanao Kong pp 4266–4270 DOI: 10.1021/jp9732569

Quasi-Coherent Molecular Vibrations with Energies above the Dissociation Threshold in the Ground Electronic State J. Manz, M. Oppel, and G. K. Paramonov pp 4271–4276 DOI: 10.1021/jp980213z

Real-Time Control of Electronic Motion:  Application to HD+ Michael Grønager and Niels E. Henriksen pp 4277–4283 DOI: 10.1021/jp973198r

Intrapulse Dynamical Effects in Multiphoton Processes:  Theoretical Analysis Jianshu Cao, Jianwei Che, and Kent R. Wilson pp 4284–4290 DOI: 10.1021/jp973097t

Simulation of Coherent Nonadiabatic Dynamics Using Classical Trajectories Arnaldo Donoso and Craig C. Martens pp 4291–4300 DOI: 10.1021/jp980219o

Optimal Control of Multiphoton Excitation:  A Black Box or a Flexible Toolkit? Ignacio R. Sola, Jesus Santamaria, and David J. Tannor pp 4301–4309 DOI: 10.1021/jp980281l

Laser Control of Atomic Motion inside Diatomic Molecules V. M. Akulin, V. A. Dubovitskii, A. M. Dykhne, and A. G. Rudavets pp 4310–4320 DOI: 10.1021/jp980689i

Survival of Molecular Reaction Control in a Bistable System in Condensed Phase Ignacio R. Solá, Raul Muñoz-Sanz, and Jesus Santamaria pp 4321–4327 DOI: 10.1021/jp973278v

Transient Hole Burning and Solvation Dynamics of Chlorophyll b Monomers in Various Solvent Environments Jari A. I. Oksanen, Peter Martinsson, Eva Åkesson, Paavo H. Hynninen, and Villy Sundström pp 4328–4336 DOI: 10.1021/jp980252a

Exciton Interactions and Femtosecond Relaxation in Chlorophyll a−Water and Chlorophyll a−Dioxane Aggregates J. Linnanto, V. M. Helenius, J. A. I. Oksanen, T. Peltola, J.-L. Garaud, and J. E. I. Korppi-Tommola pp 4337–4349 DOI: 10.1021/jp9728520

Ultrafast Pump−Probe Studies of Excited-State Charge-Transfer Dynamics in Blue Copper Proteins Lewis D. Book, David C. Arnett, Hanbo Hu, and Norbert F. Scherer pp 4350–4359 DOI: 10.1021/jp9802634

Time-Resolved Absorption Difference Spectroscopy of the LH-1 Antenna of Rhodopseudomonas viridis René Monshouwer, Andrius Baltuška, Frank van Mourik, and Rienk van Grondelle pp 4360–4371 DOI: 10.1021/jp980412i

Subpicosecond Pump−Supercontinuum Probe Spectroscopy of LH2 Photosynthetic Antenna Proteins at Low Temperature A. Freiberg, J. A. Jackson, S. Lin, and N. W. Woodbury pp 4372–4380 DOI: 10.1021/jp980028l

Ultrafast Exciton Motion in Photosynthetic Antenna Systems:  The FMO-Complex Th. Renger and V. May pp 4381–4391 DOI: 10.1021/jp9800665

Fast Energy Transfer and Exciton Dynamics in Chlorosomes of the Green Sulfur Bacterium Chlorobium tepidum Jakub Pšeník, Tomáš Polívka, Petr Němec, Juraj Dian, Jakub Kudrna, Petr Malý, and Jan Hála pp 4392–4398 DOI: 10.1021/jp973227y

Ultrashort Processes of Native Phytochrome:  Femtosecond Kinetics of the Far-Red-Absorbing Form Pfr M. Bischoff, G. Hermann, S. Rentsch, and D. Strehlow pp 4399–4404 DOI: 10.1021/jp973197z

Issue 24

Demystifying an Electrochemical Oscillator Manfred RudolphMagdalena Hromadova and Robert de Levie pp 4405–4410 DOI: 10.1021/jp981351r

Scanning Tunneling Microscopy of Ring-Shape Endohedral Metallofullerene (Nd@C82)6,12 Clusters Nian Lin, Houjin Huang, Shihe Yang, and Nelson Cue pp 4411–4413 DOI: 10.1021/jp980960w

Quantum Dissipative Dynamics:  A Numerically Exact Methodology Nancy Makri pp 4414–4427 DOI: 10.1021/jp980359y

Red Edge Photophysics of Ethanolic Rhodamine 101 and the Observation of Laser Cooling in the Condensed Phase J. L. Clark, P. F. Miller, and G. Rumbles pp 4428–4437 DOI: 10.1021/jp980589c

Absolute Reactive Cross Section for H Atom Formation in the Reaction of Translationally Energetic O(1D) Atoms with Methane Richard A. Brownsword, Matthias Hillenkamp, Patricia Schmiechen, and Hans-Robert VolppHari P. Upadhyaya pp 4438–4443 DOI: 10.1021/jp980652y

One-Electron Reduction of 3,3,6,6-Tetramethyl-3,4,6,7,9,10-hexahydro-(1,8)-(2H,5H)-acridinedione: A Pulse Radiolysis Study H. Mohan and J. P. MittalN. Srividya and P. Ramamurthy pp 4444–4449 DOI: 10.1021/jp9809989

Effect of Applied Hydrostatic Pressure on the Enantioselective Quenching of the Luminescence from rac-Tris(2,6-pyridinedicarboxylate)terbium(III) by Resolved Tris(1,10-phenanthroline)ruthenium(II) in Water and Methanol Christine L. Maupin, Stefan C. J. Meskers, Harry P. J. M. Dekkers, and James P. Riehl pp 4450–4455 DOI: 10.1021/jp9814855

Photophysical Properties of C60H18 and C60H36:  A Laser Flash Photolysis and Pulse Radiolysis Study Dipak K. Palit, Hari Mohan, and Jai P. Mittal pp 4456–4461 DOI: 10.1021/jp980190o

Electron Spin−Echo Envelope Modulation Spectrum of Azurin at X-Band M. van Gastel, J. W. A. Coremans, L. J. C. Jeuken, G. W. Canters, and E. J. J. Groenen pp 4462–4470 DOI: 10.1021/jp980584f

Intermolecular Vibrations of Phenol(H2O)2-5 and Phenol(D2O)2-5-d1 Studied by UV Double-Resonance Spectroscopy and ab Initio Theory Ch. Jacoby, W. Roth, M. Schmitt, Ch. Janzen, D. Spangenberg, and K. Kleinermanns pp 4471–4480 DOI: 10.1021/jp9806157

Structural Characterization of Aromatic−Aromatic Complexes by Rotational Coherence Spectroscopy Paul W. Joireman, Shane M. Ohline, and Peter M. Felker pp 4481–4494 DOI: 10.1021/jp9808678

Formation and Structures of Transition Metal−C60 Clusters Satoshi Nagao, Tsuyoshi Kurikawa, Ken Miyajima, Atsushi Nakajima, and Koji Kaya pp 4495–4500 DOI: 10.1021/jp981136a

Americium Organometallic Ions Produced by Laser Ablation of AmO2 in Polyimide John K. Gibson pp 4501–4508 DOI: 10.1021/jp981145j

Spectroscopy of Hydrothermal Reactions. 9. IR and Raman Spectroscopy of Hydrolysis and Self-Reaction of Cyanamide and Dicyandiamide at 130−270 °C and 275 bar A. J. Belsky and T. B. Brill pp 4509–4516 DOI: 10.1021/jp981296m

Calculation of Reactive Cross Sections and Microcanonical Rates from Kinetic and Thermochemical Data Jan P. Hessler pp 4517–4526 DOI: 10.1021/jp971416a

Reactivity of the Ozone−Ethane System Sidney Toby and Frina S. Toby pp 4527–4531 DOI: 10.1021/jp972737p Supporting Info

Synchronization of Chemical Systems Using External Forcing P. Parmananda and Yu Jiang pp 4532–4536 DOI: 10.1021/jp9801368

Two-Parameter Stochastic Resonance in a Model of the Photosensitive Belousov−Zhabotinsky Reaction in a Flow System Takashi Amemiya, Takao Ohmori, Masaru Nakaiwa, and Tomohiko Yamaguchi pp 4537–4542 DOI: 10.1021/jp980189p

Binding Energies of Proton-Bound Dimers of Imidazole and n-Acetylalanine Methyl Ester Obtained by Blackbody Infrared Radiative Dissociation Rebecca A. Jockusch and Evan R. Williams pp 4543–4550 DOI: 10.1021/jp980264w

Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes:  A Modified Group Additivity Scheme Chiung-Ju Chen, D. Wong, and Joseph W. Bozzelli pp 4551–4558 DOI: 10.1021/jp980447i

Early Events in Decatungstate Photocatalyzed Oxidations:  A Nanosecond Laser Transient Absorbance Reinvestigation Dean C. Duncan and Marye Anne Fox pp 4559–4567 DOI: 10.1021/jp980723t Supporting Info

Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4 Orlando Roberto-Neto, Elena L. Coitiño, and D. G. Truhlar pp 4568–4578 DOI: 10.1021/jp980759l

Kinetic Studies of OH Reactions with a Series of Ketones S. Le Calvé, D. Hitier, G. Le Bras, and A. Mellouki pp 4579–4584 DOI: 10.1021/jp980848y

Thermal Rate Constant for CN + H2/D2 → HCN/DCN + H/D Reaction from T = 293 to 380 K G. He, I. Tokue, and R. Glen Macdonald pp 4585–4591 DOI: 10.1021/jp980875o

A Diode Laser Study of the Product Branching Ratios of the CH + NO2 Reaction Kwang Taeg Rim and John F. Hershberger pp 4592–4595 DOI: 10.1021/jp981362k

Representation of Intermolecular Potential Functions by Neural Networks Helmut Gassner, Michael Probst, Albert Lauenstein, and Kersti Hermansson pp 4596–4605 DOI: 10.1021/jp972209d

Ab Initio Investigation of Gadolinium Complexes with Polyamino Carboxylate Ligands and Force Fields Parametrization of Metal−Ligand Interactions Ugo Cosentino, Giorgio Moro, Demetrio Pitea, and Alessandra VillaPier Carlo FantucciAlessandro Maiocchi and Fulvio Uggeri pp 4606–4614 DOI: 10.1021/jp973271d Supporting Info

Infrared Vibrational Intensities, Polar Tensors, and Core Electron Energies of the Group IV Hydrides and the Fluorosilanes Anselmo E. de Oliveira, Paulo H. Guadagnini, Rogério Custódio, and Roy E. Bruns pp 4615–4622 DOI: 10.1021/jp973437a

Conformational Behavior of α-Alanine. Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study S. G. Stepanian, I. D. Reva, E. D. Radchenko, and L. Adamowicz pp 4623–4629 DOI: 10.1021/jp973479z

Theoretical Investigations of Zintl Anions Analogous to Ozone F. HagelbergT. P. DasK. G. Weil pp 4630–4637 DOI: 10.1021/jp980004e

Ab Initio Study of SO2 + H2 O Elizabeth Bishenden and D. J. Donaldson pp 4638–4642 DOI: 10.1021/jp980160l

Molecular versus Dissociative Chemisorption of Nitric Oxide on Co2 and Co3 (Neutral and Cationic). A Density Functional Study Ana Martínez, Christine Jamorski, Gerardo Medina, and Dennis R. Salahub pp 4643–4651 DOI: 10.1021/jp980393c

Role of Cu+ Association on the Formamide → Formamidic Acid → (Aminohydroxy)carbene Isomerizations in the Gas Phase A. Luna, J.-P. Morizur, and J. TortajadaM. Alcamí, O. Mó, and M. Yáñez pp 4652–4659 DOI: 10.1021/jp980629c Supporting Info

Elementary Steps of Lithium Ion Transport in PEO via Quantum Mechanical Calculations Patrik Johansson, Jörgen Tegenfeldt, and Jan Lindgren pp 4660–4665 DOI: 10.1021/jp980638l

Potential Energy Surfaces for the Bis-Silylation of Ethylene Farhang Raaii and Mark S. Gordon pp 4666–4668 DOI: 10.1021/jp980751b

Protonizable Water Model for Quantum Dynamical Simulations S. R. Billeter and W. F. van Gunsteren pp 4669–4678 DOI: 10.1021/jp980774q

Azaborinines:  Structures, Vibrational Frequencies, and Polarizabilities Robert J. Doerksen and Ajit J. Thakkar pp 4679–4686 DOI: 10.1021/jp980778v Supporting Info

Theoretical Study of the NH2 + C2H2 Reaction L. V. Moskaleva and M. C. Lin pp 4687–4693 DOI: 10.1021/jp980823z

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study Grant D. Smith and Chakravarthy AyyagariRichard L. JaffeMatthew Pekny and Aaron Bernarbo pp 4694–4702 DOI: 10.1021/jp9808936

Proton Affinity of Dimethyl Sulfoxide and Relative Stabilities of C2H6OS Molecules and C2H7OS+ Ions. A Comparative G2(MP2) ab Initio and Density Functional Theory Study František Tureek pp 4703–4713 DOI: 10.1021/jp980940u Supporting Info

A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations Jiali Gao, Patricia Amara, Cristobal Alhambra, and Martin J. Field pp 4714–4721 DOI: 10.1021/jp9809890

Accurate Heats of Formation for SFn, SFn+, and SFn- for n = 1−6 Charles W. Bauschlicher, Jr.Alessandra Ricca pp 4722–4727 DOI: 10.1021/jp981084p Supporting Info

Effect of Ring Distortion on the Acid Hydrolysis of 2-Methylsulfanyloxane Brian J. Smith pp 4728–4733 DOI: 10.1021/jp981096a Supporting Info

Benzene/tert-Butyl Alcohol Interactions. 1. A Theoretical and Experimental Study Gustavo Larsen, Zohair K. Ismail, Bruno Herreros, and Rubén D. Parra pp 4734–4741 DOI: 10.1021/jp981091d

Does Unrestricted Møller−Plesset Perturbation Theory for Low Spin Converge When the System Has a Triplet Ground State? Andrzej A. Jarzcki and Ernest R. Davidson pp 4742–4746 DOI: 10.1021/jp981290x

Comment on “Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities” P. Fuentealba pp 4747–4748 DOI: 10.1021/jp980484+

Vibrational Overtone Spectroscopy of Cycloheptatriene-d6 at the Third and Fourth Overtone Regions A. V. Fedorov and D. L. Snavely p 4749 DOI: 10.1021/jp981043t

Theoretical and Experimental Study on the Bond Dissociation Energies of Al(Methane)+, Al(Acetylene)+, Al(Ethene)+, and Al(Ethane)+ Detlef Stöckigt, Joseph Schwarz, and Helmut Schwarz p 4750 DOI: 10.1021/jp9818986

Issue 25

Exothermic Triplet−Triplet Excitation Transfer in Solution under High Pressure Masami Okamoto pp 4751–4757 DOI: 10.1021/jp980806+

Matrix Photochemistry of Cycloheptatriene:  Site Effects Uri Samuni, Smadar Kahana, and Yehuda Haas pp 4758–4768 DOI: 10.1021/jp981100i

Radiationless Deactivation of the Second Excited Singlet State 1Σg+ of O2 in Solution Reinhard Schmidt and Marcus Bodesheim pp 4769–4774 DOI: 10.1021/jp981170p

S1−S0 Electronic Spectroscopy and ab Initio Calculations of cis-2-Methoxynaphthalene T. Troxler pp 4775–4787 DOI: 10.1021/jp980487m

Investigation of the N−H Stretching Vibrations of the Aniline−Pyrrole Binary Complex and Its Cation by Infrared Depletion Spectroscopy Koya Kawamata, Pradyot K. Chowdhury, Fumiyuki Ito, Ko-ichi Sugawara, and Taisuke Nakanaga pp 4788–4793 DOI: 10.1021/jp9811373

Reaction of ClONO2 with H2O and HCl in Sulfuric Acid and HNO3/H2SO4/H2O Mixtures David R. Hanson pp 4794–4807 DOI: 10.1021/jp972767s

Molecular and Atomic Dipole Moments in Heteronuclear and Homonuclear Diatomics. Density Functional Approach Peter Itskowitz and Max L. Berkowitz pp 4808–4812 DOI: 10.1021/jp9730151

Intermolecular H···H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes Galina Orlova and Steve Scheiner pp 4813–4818 DOI: 10.1021/jp980738r

Heterogeneous Kinetics of the Uptake of HOBr on Solid Alkali Metal Halides at Ambient Temperature M. Mochida, H. Akimoto, H. van den Bergh, and M. J. Rossi pp 4819–4828 DOI: 10.1021/jp980849q

Atmospheric Chemistry of 1,3,5-Trioxane:  UV Spectra of c-C3H5O3(•) and (c-C3H5O3)O2(•) Radicals, Kinetics of the Reactions of (c-C3H5O3)O2(•) Radicals with NO and NO2, and Atmospheric Fate of the Alkoxy Radical (c-C3H5O3)O(•) J. Platz, L. K. Christensen, J. Sehested, and O. J. NielsenT. J. WallingtonC. Sauer, Ian Barnes, and K. H. BeckerR. Vogt pp 4829–4838 DOI: 10.1021/jp9809540

Atmospheric Chemistry of HFE-7200 (C4F9OC2H5):  Reaction with OH Radicals and Fate of C4F9OCH2CH2O(•) and C4F9OCHO(•)CH3 Radicals L. K. Christensen, J. Sehested, O. J. Nielsen, and M. BildeT. J. WallingtonA. Guschin, L. T. Molina, and M. J. Molina pp 4839–4845 DOI: 10.1021/jp981128u

Infrared Frequency-Modulation Probing of Cl + C3H4 (Allene, Propyne) Reactions:  Kinetics of HCl Production from 292 to 850 K John T. Farrell and Craig A. Taatjes pp 4846–4856 DOI: 10.1021/jp981265r

Comparison of Various Quantum Chemistry Methods for the Computation of Equilibrium Constants Frédéric Bohr and Eric Henon pp 4857–4862 DOI: 10.1021/jp973329o

Matrix-Isolation FT−IR Studies and Theoretical Calculations of Hydrogen-Bonded Complexes of Molecules Modeling Adenine Tautomers. 1. H-Bonding of Benzimidazoles with H2O in Ar Matrices Kristien Schoone, Johan Smets, Linda Houben, Marlies K. Van Bael, Ludwik Adamowicz, and Guido Maes pp 4863–4877 DOI: 10.1021/jp980373a

Novel Kinetic Model for Heterogeneous Catalysis Based on Free Energy Dissipation via Intermediates Deduced by the Frequency Response Method Yusuke Yasuda and Yasuhiro Kuno pp 4878–4882 DOI: 10.1021/jp980710f

Density Functional and Complete Active Space Self-Consistent Field Investigations on the Structure and Electronic Properties of TiCx (x = 2−4) Clusters R. Sumathi and M. Hendrickx pp 4883–4889 DOI: 10.1021/jp980733u

Ionization, Energetics, and Geometry of the Phenol−S Complexes (S = H2O, CH3OH, and CH3OCH3) Alexa Courty, Michel Mons, Iliana Dimicoli, François Piuzzi, Valérie Brenner, and Philippe Millié pp 4890–4898 DOI: 10.1021/jp9809181

Dual-Level Direct Dynamics Calculations of the Reaction Rates for a Jahn−Teller Reaction:  Hydrogen Abstraction from CH4 or CD4 by O(3P) José C. Corchado, Joaquín Espinosa-García, Orlando Roberto-Neto, Yao-Yuan Chuang, and Donald G. Truhlar pp 4899–4910 DOI: 10.1021/jp980936i Supporting Info

Exchange−Correlation Energy Density from Virial Theorem Federico G. Cruz, Kin-Chung Lam, and Kieron Burke pp 4911–4917 DOI: 10.1021/jp980950v

Deprotonating Molecules and Free Radicals to Form Carbon-Centered Anions:  A G2 ab Initio Study of Molecular and Free Radical Acidity Paul M. Mayer and Leo Radom pp 4918–4924 DOI: 10.1021/jp981090l Supporting Info

Ab Initio Study of Nitrogen−Oxygen Clusters:  N2O3, N4O6, and N8O12 Stefano Evangelisti pp 4925–4929 DOI: 10.1021/jp981081c Supporting Info

High-Level ab Initio Molecular Orbital Calculations of Imine Formation Nathan E. Hall and Brian J. Smith pp 4930–4938 DOI: 10.1021/jp9810825 Supporting Info

Unstable Chloronitrile Oxide, ClCNO, and Its Stable Ring Dimer:  Generation, Spectroscopy, and Structure Tibor PasinszkiNicholas P. C. Westwood pp 4939–4947 DOI: 10.1021/jp981262e

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 p 4948 DOI: 10.1021/jp981638o

Issue 26

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study O. Castaño, R. Notario, R. Gomperts, J.-L. M. Abboud, R. Palmeiro, and J. L. Andrés pp 4949–4951 DOI: 10.1021/jp9814303

Helium Cluster Isolation Spectroscopy of Alkali Dimers in the Triplet Manifold J. Higgins, C. Callegari, J. Reho, F. Stienkemeier, W. E. Ernst, M. Gutowski, and G. Scoles pp 4952–4965 DOI: 10.1021/jp981115g

Spectroscopy and Photophysics of Tetraalkyldibenzoporphycenes Jacek Dobkowski, Victor Galievsky, Alexander Starukhin, Emanuel Vogel, and Jacek Waluk pp 4966–4971 DOI: 10.1021/jp973436i

Collisional Quenching of Hg2 (A ) Z. G. Figen, H. C. Tran, and J. G. Eden pp 4972–4975 DOI: 10.1021/jp9808734

Reactions of Photoexcited Aromatic Radical Cations with Polar Solvents Ilya A. Shkrob, Myran C. Sauer, Jr., An Dong Liu, Robert A. Crowell, and Alexander D. Trifunac pp 4976–4989 DOI: 10.1021/jp981065f

Single-Crystal Vibrational Spectrum of Phenakite, Be2SiO4, and Its Interpretation Using a Transferable Empirical Force Field Tullio PilatiCarlo Maria Gramaccioli and Federico PezzottaPaola Fermo and Silvia Bruni pp 4990–4996 DOI: 10.1021/jp980087z

Isomers of the Dimeric Fullerene C120O2 Andrei Gromov, Sergei Lebedkin, William E. Hull, and Wolfgang Krätschmer pp 4997–5005 DOI: 10.1021/jp980119i

Fluorescence of Antiaromatic Systems:  An Experimental and Theoretical Study of 1,3,5-Tri-tert-butylpentalene Anna Falchi, Cristina Gellini, and Pier Remigio SalviKlaus Hafner pp 5006–5012 DOI: 10.1021/jp980279u

Resonance Raman and Spectroelectrochemical Investigation of the Location of the Lowest Excited State in Mono- and Dinuclear Ruthenium(II) Complexes Containing Pyrazine Moieties Colin G. Coates, Tia E. Keyes, Helen P. Hughes, Pradeep M. Jayaweera, John J. McGarvey, and Johannes G. Vos pp 5013–5018 DOI: 10.1021/jp980737z

Matrix Infrared Spectra and Density Functional Calculations of Three Al, N, O Isomers Lester Andrews, Mingfei Zhou, and William D. Bare pp 5019–5026 DOI: 10.1021/jp980858z

Spontaneous Emission and Nonadiabatic Electron Transfer Rates in Condensed Phases Dmitry V. Matyushov and Branka M. Ladanyi pp 5027–5039 DOI: 10.1021/jp980352g

Semiclassical Calculations of Tunneling Splitting in Tropolone Yin Guo, Thomas D. Sewell, and Donald L. Thompson pp 5040–5048 DOI: 10.1021/jp980445y

Solvent Dependence of the Ultrafast S2−S1 Internal Conversion Rate of β-Carotene Alisdair N. Macpherson and Tomas Gillbro pp 5049–5058 DOI: 10.1021/jp980979z

Electrochemical Chaos Control in a Chemical Reaction:  Experiment and Simulation A. Guderian, A. F. Münster, M. Kraus, and F. W. Schneider pp 5059–5064 DOI: 10.1021/jp980997g

How Malonaldehyde Bonds Change during Proton Transfer X. Krokidis, V. Goncalves, A. Savin, and B. Silvi pp 5065–5073 DOI: 10.1021/jp9734282

Refinement and Parametrization of COSMO-RS Andreas Klamt, Volker Jonas, Thorsten Bürger, and John C. W. Lohrenz pp 5074–5085 DOI: 10.1021/jp980017s Supporting Info

Exocyclic Hydroxymethyl Rotational Conformers of β- and α-d-Glucopyranose in the Gas Phase and Aqueous Solution Brian D. Wladkowski, Sarah A. Chenoweth, Kendra E. Jones, and James W. Brown pp 5086–5092 DOI: 10.1021/jp980524+

Relocalization in Floppy Free Radicals:  Ab Initio Calculations of the C3H3O Isomers A. L. Cooksy pp 5093–5099 DOI: 10.1021/jp980566y Supporting Info

Sulfur Cluster Dianions V. Berghof, T. Sommerfeld, and L. S. Cederbaum pp 5100–5105 DOI: 10.1021/jp9808375

Structure and Vibrational Force Field of Methyldifluoroamine, CH3NF2. An Electron-Diffraction Investigation Augmented by Microwave and Infrared Spectroscopic Data and by Ab Initio Molecular Orbital Calculations Kolbjørn Hagen, Kenneth Hedberg, Earnest Obed John, Robert L. Kirchmeier, and Jeanne M. Shreeve pp 5106–5110 DOI: 10.1021/jp980971p Supporting Info

Density Functional Theory and Biomolecules:  A Study of Glycine, Alanine, and Their Oligopeptides R. Kaschner and D. Hohl pp 5111–5116 DOI: 10.1021/jp980975u

Ab Initio Investigation of Proton Transfer in Ammonia−Hydrogen Chloride and the Effect of Water Molecules in the Gas Phase Robert A. Cazar, Alan J. Jamka, and Fu-Ming Tao pp 5117–5123 DOI: 10.1021/jp9810872 Supporting Info

Base Properties of H2CO in the Excited 1n→π* State Janet E. Del BeneSteven R. Gwaltney and Rodney J. Bartlett pp 5124–5127 DOI: 10.1021/jp981093y

Theoretical ab Initio Calculation of Entropy, Heat Capacity, and Heat Content DeLos F. DeTar pp 5128–5141 DOI: 10.1021/jp981195o Supporting Info

Conformational Analysis (ab Initio HF/3-21G*) and Optical Properties of Symmetrically Disubstituted Terthiophenes Nicolas DiCésare, Michel Belletête, Claudio Marrano, Mario Leclerc, and Gilles Durocher pp 5142–5149 DOI: 10.1021/jp9812031

Chromophore-Specific Quenching of Ruthenium Trisbipyridine−Arene Bichromophores by Methyl Viologen Gerard J. Wilson, Anton Launikonis, Wolfgang H. F. Sasse, and Albert W.-H. Mau pp 5150–5156 DOI: 10.1021/jp973248s

Issue 27

Diffusion-Driven Front Instability in a Three-Dimensional Medium Ágota Tóth, Bernadett Veisz, and Dezső Horváth pp 5157–5159 DOI: 10.1021/jp980880s

Exchange Interaction in Radical−Triplet Pairs:  Evidences for CIDEP Generation by Level Crossings in Triplet−Doublet Interactions Yasuhiro Kobori, Keizo Takeda, Kazuhide Tsuji, Akio Kawai, and Kinichi Obi pp 5160–5170 DOI: 10.1021/jp980870r

Absolute Intensities of Nitric Acid Overtones D. J. DonaldsonJ. J. Orlando, S. Amann, and G. S. TyndallR. J. Proos and B. R. HenryV. Vaida pp 5171–5174 DOI: 10.1021/jp980811d

Existence of Negative Activation Energies in Simple Bimolecular Metathesis Reactions and Some Observations on Too-Fast Reactions Sidney W. Benson and Otto Dobis pp 5175–5181 DOI: 10.1021/jp972873u

Experimental and Computational Investigations of the Reaction of OH with CF3I and the Enthalpy of Formation of HOI R. J. Berry, Jessie Yuan, Ashutosh Misra, and Paul Marshall pp 5182–5188 DOI: 10.1021/jp980645+

Gas-Phase Chemistry of the Sulfur Hexafluoride Fragment Ions SFn+ (n = 0−5) and SFn2+ (n = 2, 4). Ab Initio Thermochemistry of Novel Reactions of S+• and SF+ Regina Sparrapan, Maria Anita Mendes, Isabel P. P. Ferreira, and Marcos N. EberlinCristiano Santos and José Carlos Nogueira pp 5189–5195 DOI: 10.1021/jp980876g

Determination of Rate Coefficients for Reactions of Formaldehyde Pyrolysis and Oxidation in the Gas Phase B. Eiteneer, C.-L. Yu, M. Goldenberg, and M. Frenklach pp 5196–5205 DOI: 10.1021/jp981184v

Effects of Electronic Structures on the Excited-State Intramolecular Proton Transfer of 1-Hydroxy-2-acetonaphthone and Related Compounds Seiji Tobita, Masataka Yamamoto, Noriko Kurahayashi, Rie Tsukagoshi, Yosuke Nakamura, and Haruo Shizuka pp 5206–5214 DOI: 10.1021/jp981368+ Supporting Info

Photoinduced Electron Transfer between C60/C70 and Zinc Tetraphenylporphyrin in Polar Solvents Tatsuya Nojiri, Akira Watanabe, and Osamu Ito pp 5215–5219 DOI: 10.1021/jp981446t

Photocyclization of Substituted Allyl Radicals and Properties of the Resulting Cyclopropyl Radicals V. A. Radzig, L. Yu. Ustynyuk, N. Yu. Osokina, V. I. Pergushov, and M. Ya. Mel'nikov pp 5220–5227 DOI: 10.1021/jp9710650

Ab Initio and Density Functional Investigation of Reactions of NO with XCO (X = H, F, Cl) Sudhir A. Kulkarni and Nobuaki Koga pp 5228–5235 DOI: 10.1021/jp972541p

Conformation and Solvent Dependence of the First Molecular Hyperpolarizability of Pyridinium-N-Phenoxide Betaine Dyes. Quantum Chemical Calculations Wojciech Bartkowiak and Józef Lipiński pp 5236–5240 DOI: 10.1021/jp980002u

Ab Initio Calculations of the Structure, Kinetics, and Infrared Laser Chemical Reaction Dynamics of Fluorooxirane Tae-Kyu Ha, Jörg Pochert, and Martin Quack pp 5241–5252 DOI: 10.1021/jp9801222 Supporting Info

Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols B. Safi, K. Choho, F. De Proft, and P. Geerlings pp 5253–5259 DOI: 10.1021/jp9802679

C60 Topological Isomers:  Other Carbon Allotropes Jan Cz. Dobrowolski and Aleksander P. Mazurek pp 5260–5262 DOI: 10.1021/jp980277+

Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF Miroslav Iliaš, Peter Furdík, and Miroslav Urban pp 5263–5268 DOI: 10.1021/jp9803283

Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four “Black Box” Methods Erik K. DalskovStephan P. A. Sauer pp 5269–5274 DOI: 10.1021/jp980436p

Concentration Effect on the Absorption and Emission Spectra of the 9-Oxa-2,3,4‘-methoxybenzobicyclo[4.3.0]non-1(6)-ene-7,8-dione:  Self-Associated Dimer and Excimer M. Dkaki, S. Ait-Lyazidi, and M. HaddadM. HnachC. Cazeau-DubrocaJ. P. Aycard pp 5275–5279 DOI: 10.1021/jp970151x

Density Functional Study of Ribose and Deoxyribose Chemical Shifts Annick P. DejaegereDavid A. Case pp 5280–5289 DOI: 10.1021/jp980926h

Probing the Limits of Resonance Stabilization. The Case of Linear Polyacenes Rafael Notario and José-Luis M. Abboud pp 5290–5297 DOI: 10.1021/jp9809383 Supporting Info

Molecular Structures and Vibrational Frequencies of Iron Carbonyls:  Fe(CO)5, Fe2(CO)9, and Fe3(CO)12 Jee Hwan Jang, Jung Goo Lee, and Hosull LeeYaoming Xie and Henry F. Schaefer III pp 5298–5304 DOI: 10.1021/jp981356o Supporting Info

On the Mechanism of the Spin-Nonconserving Chemical Reaction O(3P) + HCCH → CH2(ã1A1) + CO(X1Σ+). I. Feasibility David R. Yarkony pp 5305–5311 DOI: 10.1021/jp981568l

Issue 28

Photochemists' Festschrift Preface p 5313 DOI: 10.1021/jp982241n

Foreword pp 5314–5315 DOI: 10.1021/jp981269w

R. S. H. Liu pp 5316–5317 DOI: 10.1021/jp9822440

Douglas C. Neckers pp 5318–5319 DOI: 10.1021/jp982245s

Jack Saltiel pp 5320–5321 DOI: 10.1021/jp982246k

Nicholas J. Turro p 5322 DOI: 10.1021/jp982242f

Peter J. Wagner pp 5323–5324 DOI: 10.1021/jp982240v

David G. Whitten pp 5325–5326 DOI: 10.1021/jp9822438

Anomalous Dual Fluorescence of Benzanilide Frederick D. Lewis and Timothy M. Long pp 5327–5332 DOI: 10.1021/jp972259i

Photoelectrochemistry of a Substituted-Ru(bpy)32+-Labeled Polyimide and Nanocrystalline SnO2 Composite Formulated as a Thin-Film Electrode Weijin Li, Hiroyuki Osora, Luis Otero, Dean C. Duncan, and Marye Anne Fox pp 5333–5340 DOI: 10.1021/jp972757r

Excited-State Interactions in Pyrrolidinofullerenes K. George Thomas, V. Biju, and M. V. GeorgeDirk M. Guldi and Prashant V. Kamat pp 5341–5348 DOI: 10.1021/jp972756z

Nanosize Lipophilic Polyacrylate Particles and Their Photoinduced Flocculation in Hydrocarbon Solvents Zhaoqing Liu and Mitchell A. WinnikTze-Chi JaoJoachim Rösch pp 5349–5355 DOI: 10.1021/jp972540x

Simultaneous Photoinduced Color Formation and Photoinitiated Polymerization Yuji Kaneko and Douglas C. Neckers pp 5356–5363 DOI: 10.1021/jp972759b

Static and Dynamic Fluorescence from α,ω-Di(1-pyrenyl)alkanes in Polyethylene Films. Control of Probe Conformations and Information about Microstructure of the Media Oscar E. Zimerman and Richard G. Weiss pp 5364–5374 DOI: 10.1021/jp972758j

Photoinduced Electron-Transfer Reactions:  Highly Efficient Cleavage of C−N Bonds and Photogeneration of Tertiary Amines1 Ananda M. Sarker, Yuji Kaneko, Alexander V. Nikolaitchik, and D. C. Neckers pp 5375–5382 DOI: 10.1021/jp972855c

Cis−Trans Photoisomerization of the 1,6-Diphenyl-1,3,5-hexatrienes in the Triplet State. The Quantum Chain Mechanism and the Structure of the Triplet State Jack Saltiel, Shujun Wang, Dong-Hoon Ko, and David A. Gormin pp 5383–5392 DOI: 10.1021/jp972941c

Threshold Energies and Unimolecular Rate Constants for Elimination of HF from Chemically Activated CF3CH2CH3 and CF3CH2CF3:  Effect of CH3 and CF3 Substituents at the β-Carbon and Implications about the Transition State Heather A. Ferguson, John D. Ferguson, and Bert E. Holmes pp 5393–5397 DOI: 10.1021/jp972854k

Photoequilibrium in the Primary Steps of the Photoreceptors Phytochrome A and Photoactive Yellow Protein Thomas Gensch, Klaas J. Hellingwerf, Silvia E. Braslavsky, and Kurt Schaffner pp 5398–5405 DOI: 10.1021/jp972944p

Solvatochromic Effects on the Electron Exchange Chemiluminescence (CIEEL) of Spiroadamantyl-Substituted Dioxetanes and the Fluorescence of Relevant Oxyanions Waldemar Adam, Irena Bronstein, and Alexei V. Trofimov pp 5406–5414 DOI: 10.1021/jp973175c

Solid-State Photocyclization of 2,4,6-Triisopropyl-4‘-(methoxycarbonyl)benzophenone. Evidence for a Narrow Reaction Cavity and a Photoenol Diradical Intermediate Yoshikatsu Ito, Satoshi Yasui, Jun Yamauchi, Shigeru Ohba, and Gentaro Kano pp 5415–5420 DOI: 10.1021/jp973235e

Photochemistry of Aliphatic Thioketones in the Gas Phase1,2 Harry Morrison, Yuelie Lu, and Dean Carlson pp 5421–5432 DOI: 10.1021/jp973360q

An FT-EPR Investigation of the Anomalous CIDEP Observed in Photoinduced Reactions of Xanthone with Alcohols in the Presence of Hydrochloric Acid Keishi Ohara and Noboru HirotaDebora M. Martino and Hans van Willigen pp 5433–5439 DOI: 10.1021/jp973380s

Self-Assembly of Styrylthiophene Amphiphiles in Aqueous Dispersions and Interfacial Films:  Aggregate Structure, Assembly Properties, Photochemistry, and Photophysics Xuedong Song, Jerry Perlstein, and David G. Whitten pp 5440–5450 DOI: 10.1021/jp973421k

Solvent Dependence of the Hydrodynamical Volume of Dendrimers with a Rubicene Core S. De Backer, Y. Prinzie, W. Verheijen, M. Smet, K. Desmedt, W. Dehaen, and F. C. De Schryver pp 5451–5455 DOI: 10.1021/jp9734336

Concentration-Dependent Isotope Effects. The Photocyanation of Naphthalene Han Zuilhof, Frans A. van Gelderen, Jan Cornelisse, and Gerrit Lodder pp 5456–5464 DOI: 10.1021/jp9800259

Spectroscopic Investigation of Photoinduced Charge Separation and Recombination in Solid Polymers Guohong Zhang and J. Kerry Thomas pp 5465–5475 DOI: 10.1021/jp980030c

Mixed Fluorocarbon/Hydrocarbon Surfactant Vesicles as Carriers of Metalloproteins:  Scattering and Magnetic Resonance Experiments Giacomo Martini, Sandra Ristori, and Simona Rossi pp 5476–5480 DOI: 10.1021/jp9800315

Photoactivities of the Red-Shifted Azulenic Bacteriorhodopsin Analogues James R. Bell, Rajeev S. Muthyala, Randy W. Larsen, Maqsudul Alam, and Robert S. H. Liu pp 5481–5483 DOI: 10.1021/jp980045a

Electron Transfer on Insulator Surfaces:  Exciplex Emission and the Role of Electron Diffusion in Determining Radical Deactivation Rates David R. Worrall, Siân L. Williams, and Francis Wilkinson pp 5484–5490 DOI: 10.1021/jp980044i

Effect of Solvents on the Photoenolization of o-Methylanthrone at Low Temperatures. Evidence for H-Atom Tunneling from Nonequilibrating Triplets Alla Gamarnik, Brent A. Johnson, and Miguel A. Garcia-Garibay pp 5491–5498 DOI: 10.1021/jp980060f

Biomimetic Models of the Photosynthetic Reaction Center Based on Ruthenium−Polypyridine Complexes Marlene Kropf, Dietmar van Loyen, Oliver Schwarz, and Heinz Dürr pp 5499–5505 DOI: 10.1021/jp9800620

Studies of the Base-Dependent Binding of Cu(T4) to DNA Hairpins (H2T4 = meso-Tetrakis(4-(N-methylpyridiumyl))porphyrin) Michèle K. Eggleston, Denise K. Crites, and David R. McMillin pp 5506–5511 DOI: 10.1021/jp980059g

Contrasting Photoinduced Electron-Transfer Properties of Two Closely Related, Rigidly Linked Porphyrin−Quinone Dyads John P. Sumida, Paul A. Liddell, Su Lin, Alisdair N. Macpherson, Gilbert R. Seely, Ana L. Moore, Thomas A. Moore, and Devens Gust pp 5512–5519 DOI: 10.1021/jp980068p

Photophysical and Nonlinear Optical Properties of [60]Fullerene Derivatives Ya-Ping Sun, Glenn E. Lawson, Jason E. Riggs, Bin Ma, Naixing Wang, and Dwella K. Moton pp 5520–5528 DOI: 10.1021/jp9801121

Use of Modern Electron Transfer Theories To Determine Electronic Coupling Matrix Elements in Intramolecular Systems Krishna Kumar, Igor V. Kurnikov, David N. Beratan, David H. Waldeck, and Matthew B. Zimmt pp 5529–5541 DOI: 10.1021/jp980113t Supporting Info

New Evidence against Hydroxyl Radicals as Reactive Intermediates in the Thermal and Photochemically Enhanced Fenton Reactions Stefan H. Bossmann, Esther Oliveros, Sabine Göb, Silvia Siegwart, Elizabeth P. Dahlen, Leon Payawan, Jr., Matthias Straub, Michael Wörner, and André M. Braun pp 5542–5550 DOI: 10.1021/jp980129j

Vacuum-UV (172 nm) Actinometry. The Quantum Yield of the Photolysis of Water Gernot Heit, Annette Neuner, Pierre-Yves Saugy, and André M. Braun pp 5551–5561 DOI: 10.1021/jp980130i

Supramolecular Assemblies of Metal Complexes:  Light-Induced Electron Transfer in the Galleries of α-Zirconium Phosphate C. V. Kumar, Zeena J. Williams, and Rebecca S. Turner pp 5562–5568 DOI: 10.1021/jp9801323

Negative Enthalpies of Activation and Isokinetic Relationships in the Electron Transfer Quenching Reaction of Pd−Tetraphenylporphyrin by Aromatic Nitro Compounds and Quinones Evgeni I. Kapinus and Hermann Rau pp 5569–5576 DOI: 10.1021/jp980171e

Intramolecular Energy Transfer to trans-Stilbene Kirk S. Schanze, Lucian A. Lucia, Megan Cooper, Keith A. Walters, Hai-Feng Ji, and Osvaldo Sabina pp 5577–5584 DOI: 10.1021/jp980203y

Photoionization and Photosensitized Electron-Transfer Reactions of Psoralens and Coumarins1 Paul D. Wood and Linda J. Johnston pp 5585–5591 DOI: 10.1021/jp9802026

Experimental and Theoretical Investigations into the Addition of Cations, Radicals, and Radical Cations to Nitriles H. J. P. de Lijser and Donald R. Arnold pp 5592–5598 DOI: 10.1021/jp980204q

Folding of Deoxymyoglobin Triggered by Electron Transfer Pernilla Wittung-Stafshede, Bo G. Malmström, Jay R. Winkler, and Harry B. Gray pp 5599–5601 DOI: 10.1021/jp9802228

19F NMR and UV−Vis Absorption Spectroscopic Studies of Fluorinated Octopus Rhodopsin and Its Photoproducts Tatsuo Iwasa, Leticia U. Colmenares, Kiyomi Hirata, Yuko Arime, Masashi Nakagawa, Satoshi Kikkawa, Hiroyuki Takashima, Atsuko Nosaka, Akira Naito, Hazime Saitô, Robert S. H. Liu, and Motoyuki Tsuda pp 5602–5610 DOI: 10.1021/jp9802477

Effects of High Magnetic Field on the Lifetime of Chain-Linked Triplet Biradicals Composed of Xanthone Ketyl and Xanthenyl Radicals Yoshifumi Tanimoto, Hiroaki Tanaka, Yoshihisa Fujiwara, and Masao Fujiwara pp 5611–5615 DOI: 10.1021/jp980261j

Meta−Ortho Effect in Organic Photochemistry:  Mechanistic and Exploratory Organic Photochemistry1,2 Howard E. Zimmerman pp 5616–5621 DOI: 10.1021/jp9803182

Nanocomposite Photonic Polymers. 1. Third-Order Nonlinear Optical Properties of Capped Cadmium Sulfide Nanocrystals in an Ordered Polydiacetylene Host Robert E. SchwerzelKevin B. Spahr, John P. Kurmer, and Van E. WoodJerry A. Jenkins pp 5622–5626 DOI: 10.1021/jp9803440

Activation Conditions Play a Key Role in the Activity of Zeolite CaY:  NMR and Product Studies of Brønsted Acidity Hsien-Ming Kao, Clare P. Grey, Kasi Pitchumani, P. H. Lakshminarasimhan, and V. Ramamurthy pp 5627–5638 DOI: 10.1021/jp980385w

Complexation of Naphthylethanols with β-Cyclodextrin T. C. Barros, K. Stefaniak, J. F. Holzwarth, and C. Bohne pp 5639–5651 DOI: 10.1021/jp9803844 Supporting Info

Interfacial Carriers Dynamics of CdS Nanoparticles S. Logunov, T. Green, S. Marguet, and M. A. El-Sayed pp 5652–5658 DOI: 10.1021/jp980387g

Photophysical and Photochemical Investigation of a Dodecafluorosubphthalocyanine Derivative Rachael A. Kipp, Jerald A. Simon, Matthew Beggs, Harry E. Ensley, and Russell H. Schmehl pp 5659–5664 DOI: 10.1021/jp980383b

Variable Electronic Coupling through Hydrocarbon Spacers Bridging Metal−Carbon Triple Bonds David S. Frohnapfel, Brian E. Woodworth, H. Holden Thorp, and Joseph L. Templeton pp 5665–5669 DOI: 10.1021/jp980382j

Intramolecular Charge Transfer in Dual Fluorescent 4-(Dialkylamino)benzonitriles. Reaction Efficiency Enhancement by Increasing the Size of the Amino and Benzonitrile Subunits by Alkyl Substituents Yurii V. Il'ichev, Wolfgang Kühnle, and Klaas A. Zachariasse pp 5670–5680 DOI: 10.1021/jp980426o

Spin−Orbit Coupling in Biradicals. 2.1 Ab Initio Methodology and Application to 1,1-Biradicals:  Carbene and Silylene Zdeněk Havlas, John W. Downing, and Josef Michl pp 5681–5692 DOI: 10.1021/jp9804603

Chemistry of the Superoxide Radical (O2-) in Seawater:  Reactions with Inorganic Copper Complexes Oliver C. Zafiriou, Bettina M. Voelker, and David L. Sedlak pp 5693–5700 DOI: 10.1021/jp980709g Supporting Info

Detailed Investigations of the Pump−Probe Spectroscopy of the Equilibrated Solvated Electron in Alcohols Carlos Silva, Peter K. Walhout, Philip J. Reid, and Paul F. Barbara pp 5701–5707 DOI: 10.1021/jp980861i

Solution Photoreactivity of Phenanthrenequinone Diimine Complexes of Rhodium and Correlations with DNA Photocleavage and Photooxidation Claudia Turro, Daniel B. Hall, Wei Chen, Han Zuilhof, Jacqueline K. Barton, and Nicholas J. Turro pp 5708–5715 DOI: 10.1021/jp981013q

Photoreaction of Valerophenone in Aqueous Solution R. G. Zepp, M. M. Gumz, W. L. Miller, and H. Gao pp 5716–5723 DOI: 10.1021/jp981130l

Flash Photolysis of 1,3-Dichloro-1,3-diphenylpropane in Polar Solvents:  Generation of a Stabilized γ-Chloropropyl Cation, Subsequent Formation of a Propenyl Cation, and Nucleophilic Trapping of Both Cations Miguel Angel Miranda, Julia Pérez-Prieto, Enrique Font-Sanchis, Klára Kónya, and J. C. Scaiano pp 5724–5727 DOI: 10.1021/jp9814449

Bimolecular Electron Transfer Quenching of Neutral *Ru(phen)2bps by 4,4‘-Diheptyl Viologen in Water and Bound to SDS Micelles James W. Hackett II and Claudia Turro pp 5728–5733 DOI: 10.1021/jp9814451

Issue 29

Condensed-Phase Products in Heterogeneous Reactions:  N2O5, ClONO2, and HNO3 Reacting on Ice Films at 185 K Mark A. Zondlo, Stephen B. Barone, and Margaret A. Tolbert pp 5735–5748 DOI: 10.1021/jp980131a

Reduction of Ru(bpy)2(AB)2+ (bpy = 2,2‘-bipyridine, AB = 2,2‘:3‘,2‘‘:6‘‘,2‘‘‘-quaterpyridine) in Aqueous Solution. A Pulse Radiolysis Study Fiorella Casalboni, Quinto G. Mulazzani, Rosemary L. Cleary, and Michael D. Ward pp 5749–5753 DOI: 10.1021/jp981220q Supporting Info

Two Channels of Electron Transfer Observed for the Reaction of n-Butyl Chloride Parent Radical Cations with Naphthols and Hydroxybiphenyls H. Mohan, R. Hermann, S. Naumov, J. P. Mittal, and O. Brede pp 5754–5762 DOI: 10.1021/jp9808431

Theoretical and Experimental Study on the Time−Dipole Correlation Function of 2-(Acetyloxy)ethyl-2-(2-naphthyl) Acetate (ANA) P. Saez-Torres, E. Saiz, R. Díaz-Calleja, J. Guzmán, and E. Riande pp 5763–5768 DOI: 10.1021/jp980973+

Time-Resolved and Pulsed EPR Studies on the Lowest Excited Triplet State of 1,4-Diphenylbutadiyne Yasutomo Nagano, Tadaaki Ikoma, Kimio Akiyama, and Shozo Tero-Kubota pp 5769–5774 DOI: 10.1021/jp9812740

Purely Mechanical Solvation Dynamics in Supercooled Liquids:  The S0 ← T1 (0−0) Transition of Naphthalene Hauke Wendt and Ranko Richert pp 5775–5781 DOI: 10.1021/jp981613p

High-Frequency Vibrations of the Simplest Benzylic Amide [2]Catenane Marianna Fanti, Charles-André Fustin, David A. Leigh, Aden Murphy, Petra Rudolf, Roland Caudano, Roberto Zamboni, and Francesco Zerbetto pp 5782–5788 DOI: 10.1021/jp973275i

Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy S. Coussan, Y. Bouteiller, and J. P. PerchardW. Q. Zheng pp 5789–5793 DOI: 10.1021/jp9805961

Application of Optical Nuclear Polarization Enhanced 13C NMR G. Buntkowsky, W. Hoffmann, Teobald Kupka, Grazyna Pasterna, Maria Jaworska, and H.-M. Vieth pp 5794–5801 DOI: 10.1021/jp980718p

Resonance-Enhanced Optical Nonlinearities in Azothiophenes John O. Morley, Memdoh Naji, Michael G. Hutchings, and Nigel Hall pp 5802–5808 DOI: 10.1021/jp9810769

Photoinduced Solvent Ligation to Nickel(II) Octaethylporphyrin Probed by Picosecond Time-Resolved Resonance Raman Spectroscopy Yuki Uesugi, Yasuhisa Mizutani, and Teizo Kitagawa pp 5809–5815 DOI: 10.1021/jp981277c

A Theoretical Study of C2H3ONa Yi-Gui Wang, Chang-Jun Sun, and Cong-Hao Deng pp 5816–5821 DOI: 10.1021/jp971806x

Steady-State and Time-Resolved Studies on Photoinduced Interaction of Phenothiazine and 10-Methylphenothiazine with Chloroalkanes Sukhendu Nath, Haridas Pal, Dipak K. Palit, Avinash V. Sapre, and Jai P. Mittal pp 5822–5830 DOI: 10.1021/jp9726145

XeNO3+:  A Gaseous Cation Characterized by a Remarkably Strong Xe−O Bond Fernando Bernardi, Fulvio Cacace, Giulia de Petris, Federico Pepi, and Ivan Rossi pp 5831–5836 DOI: 10.1021/jp980781e

Kinetics and Mechanism of the Reactions of Superoxochromium(III) Ion with Biological Thiols Joaquin F. Perez-Benito and Conchita Arias pp 5837–5845 DOI: 10.1021/jp9809336 Supporting Info

Gas-Phase Pyrolysis of 1,3,3-Trinitroazetidine:  Shock Tube Kinetics Yi-Xue Zhang and S. H. Bauer pp 5846–5856 DOI: 10.1021/jp980931l

Ab Initio and RRKM Studies of the Reactions of C, CH, and 1CH2 with Acetylene Renee Guadagnini and George C. SchatzStephen P. Walch pp 5857–5866 DOI: 10.1021/jp9811070 Supporting Info

Low-Pressure Study of the Reactions of Br Atoms with Alkenes. 1. Reaction with Propene Yuri Bedjanian, Gilles Poulet, and Georges Le Bras pp 5867–5875 DOI: 10.1021/jp9811023

Isomerization of Cyclopropanecarbonitrile. Quantum Chemical and Model Calculations Faina Dubnikova and Assa Lifshitz pp 5876–5885 DOI: 10.1021/jp9811528

Spectroscopy of Hydrothermal Reactions. 10. Evidence of Wall Effects in Decarboxylation Kinetics of 1.00 m HCO2X (X = H, Na) at 280−330 °C and 275 bar P. G. Maiella and T. B. Brill pp 5886–5891 DOI: 10.1021/jp981165l

A Dynamic Enzymatic Switch Ursula Kummer and Gerold Baier pp 5892–5897 DOI: 10.1021/jp981236g

Product Branching Ratios of the HCO + NO2 Reaction Kwang Taeg Rim and John F. Hershberger pp 5898–5902 DOI: 10.1021/jp981311n

Formation of C3H6 from the Reaction C3H7 + O2 between 450 and 550 K E. W. Kaiser pp 5903–5906 DOI: 10.1021/jp981774t

Flavonols and Crown-Flavonols as Metal Cation Chelators. The Different Nature of Ba2+ and Mg2+ Complexes A. D. Roshal, A. V. Grigorovich, and A. O. DoroshenkoV. G. PivovarenkoA. P. Demchenko pp 5907–5914 DOI: 10.1021/jp972519w

Ab Initio Study of the Basic Hydrolysis of the Pyrazolidinone Ring Miguel Coll, Juan Frau, Francisco Muñoz, and Josefa Donoso pp 5915–5922 DOI: 10.1021/jp972625y

Spin−Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4:  A Quantitative Study and a Qualitative Analysis David Danovich, Christel M. Marian, Thomas Neuheuser, Sigrid D. Peyerimhoff, and Sason Shaik pp 5923–5936 DOI: 10.1021/jp980391s

SWARM-MD:  Searching Conformational Space by Cooperative Molecular Dynamics Thomas Huber and Wilfred F. van Gunsteren pp 5937–5943 DOI: 10.1021/jp9806258

Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine Wilfried Langenaeker, Frank De Proft, and Paul Geerlings pp 5944–5950 DOI: 10.1021/jp9807064

Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) Metal Cations Jiří Šponer, Jaroslav V. Burda, Michal Sabat, Jerzy Leszczynski, and Pavel Hobza pp 5951–5957 DOI: 10.1021/jp980769m Supporting Info

Theoretical Estimation of the Activation Energy for the Reaction HO• + H2O → H2O + •OH:  Importance of Tunneling Michael R. Hand, Christopher F. Rodriquez, and Ian H. WilliamsGabriel G. Balint-Kurti pp 5958–5966 DOI: 10.1021/jp980838x

Hardness and Chemical Potential Profiles for Some Open-Shell HAB → HBA Type Reactions. Ab Initio and Density Functional Study Tapas Kar and Steve ScheinerA. B. Sannigrahi pp 5967–5973 DOI: 10.1021/jp9809888

Master Equation Approach to Fluctuations in a Model Excitable Spatially Extended Chemical System B. Nowakowski and A. L. Kawczyński pp 5974–5981 DOI: 10.1021/jp981103v

Bonding Investigation of the Ground and Low-Lying States of the Titanium Boride Cation, TiB+ Apostolos Kalemos and Aristides Mavridis pp 5982–5992 DOI: 10.1021/jp981088u

Quantum Chemical Approach to Redox Reactions Including Potential Dependence:  Application to a Model for Hydrogen Evolution from Diamond Alfred B. Anderson and Dae Bok Kang pp 5993–5996 DOI: 10.1021/jp9810926

Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H2O)n, n = 2−4 Martin Schütz, Guntram Rauhut, and Hans-Joachim Werner pp 5997–6003 DOI: 10.1021/jp981168y

Structural and Thermodynamic Properties of Diyttrium Carbides Y2Cn (n = 2−8):  A Theoretical Study S. Roszak and K. Balasubramanian pp 6004–6009 DOI: 10.1021/jp9811833

Theoretical Study of the Interaction between Thymine and Water. Protonation and Deprotonation Enthalpies and Comparison with Uracil Asit K. Chandra, Minh Tho Nguyen, and Thérèse Zeegers-Huyskens pp 6010–6016 DOI: 10.1021/jp981259v

Conformational Analysis of the Sodium/12-Crown-4 Complex:  Photoionization and ab Initio Molecular Orbital Studies T.-S. Yeh and T.-M. Su pp 6017–6024 DOI: 10.1021/jp981524c Supporting Info

Gas-Phase Reactivity of (C5H5Mg)+ Complexes:  An Experimental and Theoretical Study J. Berthelot, A. Luna, and J. Tortajada pp 6025–6034 DOI: 10.1021/jp981562w Supporting Info

Semiquantum Expressions for Electronically Nonadiabatic Electron Ejection Rates Jack Simons pp 6035–6042 DOI: 10.1021/jp981663u

Behavior of Electron Density Functions in Molecular Interactions John Bentley pp 6043–6051 DOI: 10.1021/jp981760n

Comment on “Marcus Inverted Region in the Photoinduced Electron Transfer Reactions of Ruthenium(II)−Polypyridine Complexes with Phenolate Ions” Cang Li and Morton Z. Hoffman pp 6052–6053 DOI: 10.1021/jp980363+

Comment on “Inverse Kinetic Isotope Effect in the Reaction of Atomic Chlorine with C2H4 and C2D4” E. W. Kaiser and T. J. Wallington pp 6054–6055 DOI: 10.1021/jp980578j

Reply to Comment on “Inverse Kinetic Isotope Effect in the Reaction of Atomic Chlorine with C2H4 and C2D4” J. Stutz, M. J. Ezell, and B. J. Finlayson-Pitts p 6056 DOI: 10.1021/jp981033s

Issue 30

Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation Reaction A. I. Voronin, J. M. C. Marques, and A. J. C. Varandas pp 6057–6062 DOI: 10.1021/jp9805860

One-Color Molecular Photodissociation and Detection of Hydrogen Atoms Robert Quandt, Xuebin Wang, Zhiyuan Min, Hong Lae Kim, and Richard Bersohn pp 6063–6067 DOI: 10.1021/jp9808779

Vibrational Predissociation of p-Difluorobenzene·Ar Studied by Mass-Analyzed Threshold Ionization Spectroscopy Gerhard Lembach and Bernhard Brutschy pp 6068–6081 DOI: 10.1021/jp981004h

Raman Study of Sulfuric Acid at Low Temperatures Koichi Tomikawa and Hitoshi Kanno pp 6082–6088 DOI: 10.1021/jp980904v

Molecular Shot Noise, Burst Size Distribution, and Single-Molecule Detection in Fluid Flow:  Effects of Multiple Occupancy Jörg Enderlein, David L. Robbins, W. Patrick Ambrose, and Richard A. Keller pp 6089–6094 DOI: 10.1021/jp9708299

Deuterium Isotope Effects on the CH Stretching Overtone Spectrum of Toluene-α-d1 Henrik G. KjaergaardDavid M. Turnbull and Bryan R. Henry pp 6095–6100 DOI: 10.1021/jp981411t

Metal-to-Ligand Charge Transfer in the Gas-Phase Cluster Limit Thomas G. Spence, Brett T. Trotter, Thomas D. Burns, and Lynmarie A. Posey pp 6101–6106 DOI: 10.1021/jp982335x

Mechanism of the Heterogeneous Reaction of Hydrogen Chloride with Chlorine Nitrate and Hypochlorous Acid on Water Ice Andrew B. HornJohn R. Sodeau, Tristan B. Roddis, and Neil A. Williams pp 6107–6120 DOI: 10.1021/jp973083n

Mechanisms of Oxidation of 1,2,5-Trimethylpyrrole:  Kinetic, Spectroscopic, and Electrochemical Studies Bruce Beaver and Yun TengPhilippe Guiriec and Philippe HapiotP. Neta pp 6121–6128 DOI: 10.1021/jp9808328

Genetic Algorithms for Structural Cluster Optimization Matthew D. Wolf and Uzi Landman pp 6129–6137 DOI: 10.1021/jp9814597

Pitfalls for the Frozen-Core Approximation:  Gaussian-2 Calculations on the Sodium Cation Affinities of Diatomic Fluorides Simon Petrie pp 6138–6151 DOI: 10.1021/jp9802432

Ab Initio Investigation of the Methylimidazole−Indole Complexes as Models of the Histidine−Tryptophan Pair Giuliano Alagona and Caterina GhioSusanna Monti pp 6152–6160 DOI: 10.1021/jp980327a

Tautomerism and Proton Transfer in 6-Selenoguanine:  A Post Hartree−Fock Level ab Initio SCF-MO Investigation Divi Venkateswarlu and Jerzy Leszczynski pp 6161–6166 DOI: 10.1021/jp980573m

The Specific Solvation Effects on the Structures and Properties of Adenine−Uracil Complexes:  A Theoretical ab Initio Study Nurbosyn U. Zhanpeisov and Jerzy Leszczynski pp 6167–6172 DOI: 10.1021/jp9806260

A Theoretical Ab Initio Approach to the S−S Bond Breaking Process in Hydrogen Disulfide and in Its Radical Anion Rois Benassi and Ferdinando Taddei pp 6173–6180 DOI: 10.1021/jp980927+

Density Functional Approach to Regiochemistry, Activation Energy, and Hardness Profile in 1,3-Dipolar Cycloadditions Asit K. Chandra and Minh Tho Nguyen pp 6181–6185 DOI: 10.1021/jp980949w

Ab Initio Study of the 1,3-butadienyl Radical Isomers C. L. Parker and A. L. Cooksy pp 6186–6190 DOI: 10.1021/jp980970x Supporting Info

Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals:  an Ab Initio Study Stephen J. Paddison and Eugene Tschuikow-Roux pp 6191–6199 DOI: 10.1021/jp9817628

Issue 31

Water Clusters:  Fascinating Hydrogen-Bonding Networks, Solvation Shell Structures, and Proton Motion Hai-Ping Cheng pp 6201–6204 DOI: 10.1021/jp981433f

Electron Attachment Energies of the DNA Bases K. Aflatooni, G. A. Gallup, and P. D. Burrow pp 6205–6207 DOI: 10.1021/jp980865n

Trajectory Studies of SN2 Nucleophilic Substitution. 6. Translational Activation of the Cl- + CH3Cl Reaction David J. Mann and William L. Hase pp 6208–6214 DOI: 10.1021/jp9813591

Solvation Dynamics of Chromophores in Polyethers R. Argaman and D. Huppert pp 6215–6219 DOI: 10.1021/jp980570+

Generation of NNBN via Photolysis of B(N3)3 in Low-Temperature Argon Matrices:  IR Spectra and ab Initio Calculations Ismail A. Al-Jihad, Bing Liu, Christopher J. Linnen, and Julanna V. Gilbert pp 6220–6226 DOI: 10.1021/jp9812684

Structure of 1-Naphthol−Water Clusters Studied by IR Dip Spectroscopy and Ab Initio Molecular Orbital Calculations Ruriko Yoshino, Kenro Hashimoto, Takuichiro Omi, Shun-ichi Ishiuchi, and Masaaki Fujii pp 6227–6233 DOI: 10.1021/jp9815006

Vibrational Overtone Spectroscopy of Cycloheptatriene Chromium Tricarbonyl, Benzene Chromium Tricarbonyl, and Corresponding Hydrocarbon Ligands A. V. Fedorov and D. L. Snavely pp 6234–6238 DOI: 10.1021/jp9816770

Temperature Dependence of the NCl(a1Δ) + I (2P3/2) Reaction from 300 to 482 K Thomas L. Henshaw, Samuel D. Herrera, and L. A. (Vern) Schlie pp 6239–6246 DOI: 10.1021/jp972760a

Rate Constant for the Reaction of O(3P) with IO at T = 298 K Walter A. Payne, R. Peyton ThornJr., Fred L. Nesbitt, and Louis J. Stief pp 6247–6250 DOI: 10.1021/jp9811530

Measurements of Thermal Rate Constants and Theoretical Calculations for the N(2D, 2P) + C2H2 and C2D2 Reactions Toshiyuki Takayanagi and Yuzuru KurosakiKazuaki Misawa, Madoka Sugiura, Yasuhide Kobayashi, Kei Sato, and Shigeru Tsunashima pp 6251–6258 DOI: 10.1021/jp9811631

Reactions of Oxide Radical Ion (·O-) with Pyrimidine and Purine Derivatives Marcella Ioele and Chryssostomos ChatgilialogluQuinto G. Mulazzani pp 6259–6265 DOI: 10.1021/jp981408+ Supporting Info

Dynamics Study of the Reaction Ar + HCN → Ar + H + CN S. P. J. Rodrigues and A. J. C. Varandas pp 6266–6273 DOI: 10.1021/jp981466v

Chemical Kinetics of the Azide Radical:  Rate Constants for Reactions with Cl, NO, NO2, O2, CO, CO2, Cl2, and C3H6 Kevin B. Hewett and D. W. Setser pp 6274–6281 DOI: 10.1021/jp981739m

Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge T. de los Arcos, C. Domingo, V. J. Herrero, M. M. Sanz, A. Schulz, and I. Tanarro pp 6282–6291 DOI: 10.1021/jp981749n

1,3-Dipolar Cycloaddition Reactions:  A DFT and HSAB Principle Theoretical Model Francisco MéndezJoaquín TamarizPaul Geerlings pp 6292–6296 DOI: 10.1021/jp973016t

Density Functional Study of Excited Charge Transfer State Formation in 4-(N,N-Dimethylamino)benzonitrile Andreas B. J. Parusel and Gottfried KöhlerStefan Grimme pp 6297–6306 DOI: 10.1021/jp9800867

Structure and Stability of Palladium−Carbon Cations Douglas L. Strout, Thomas F. Miller III, and Michael B. Hall pp 6307–6310 DOI: 10.1021/jp980640c

Incorporating Protein Environments in Density Functional Theory:  A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase Jian Li, Melanie R. Nelson, Chun Y. Peng, Donald Bashford, and Louis Noodleman pp 6311–6324 DOI: 10.1021/jp980753w Supporting Info

Potential Energy Surface and Vibrational−Rotational Energy Levels of Hydrogen Peroxide Jacek KoputStuart CarterNicholas C. Handy pp 6325–6330 DOI: 10.1021/jp9812583

Radical Anions of Mono- and Bis-fulleropyrrolidines:  An EPR Study Marina Brustolon, Alfonso Zoleo, Giancarlo Agostini, and Michele Maggini pp 6331–6339 DOI: 10.1021/jp981385z

Reactions between Mn (M = Nb, Mo and n = 1, 2, 3, and 4) and N2. A Density Functional Study Attila Bérces, Steven A. Mitchell, and Marek Z. Zgierski pp 6340–6347 DOI: 10.1021/jp981452p Supporting Info

Ab Initio Molecular Orbital Study of the Unified Mechanism and Pathways for Gas−Carbon Reactions Ning Chen and Ralph T. Yang pp 6348–6356 DOI: 10.1021/jp981518g

Modeling Proton-Bound Methanol, Ammonia, and Amine Complexes of 12-Crown-4-Ether and Dimethoxyethane (“Glyme”) Using Density Functional Theory Dora Adötoledo, Viktorya Aviyente, Jan M. L. Martin, and Chava Lifshitz pp 6357–6365 DOI: 10.1021/jp981724o Supporting Info

Electron Localization in Molecules and Solids:  The Meaning of ELF Jeremy K. Burdett and Thomas A. McCormick pp 6366–6372 DOI: 10.1021/jp9820774

Molecular Orbital Study of H2 and CH4 Activation on Small Metal Clusters. 2. Pd3 and Pt3 Qiang Cui, Djamaladdin G. Musaev, and Keiji Morokuma pp 6373–6384 DOI: 10.1021/jp982273a

Issue 32

Larger than Expected Free Ion Yields from the Photoexcited trans-Stilbene/Fumaronitrile CT Complex in a Variety of Solvents Bret R. Findley, Sergei N. Smirnov, and Charles L. Braun pp 6385–6389 DOI: 10.1021/jp980720g

Metal and Multimetal Complexes with Polyaromatic Hydrocarbons:  Formation and Photodissociation of Fex−(Coronene)y Cations J. W. Buchanan, J. E. Reddic, G. A. Grieves, and M. A. Duncan pp 6390–6394 DOI: 10.1021/jp981513j

Chemical Dynamics of the OH and OD Radical Reactions with H2S, CH3SCH3, and CH3SH Studied by Infrared Chemiluminescence N. I. ButkovskayaD. W. Setser pp 6395–6405 DOI: 10.1021/jp980256f

Polystyrene Cyclization Using Pyrene Excimer Formation. Effect of Geminate Pairs in Good Solvents A. T. Reis e Sousa, E. M. S. Castanheira, A. Fedorov, and J. M. G. Martinho pp 6406–6411 DOI: 10.1021/jp973258t

Unimolecular Reaction Dynamics of CH3COCl and FCH2COCl:  An Infrared Chemiluminescence and ab Initio Study A. Srivatsava and E. ArunanG. Manke II and D. W. SetserR. Sumathi pp 6412–6420 DOI: 10.1021/jp980415v

Supersonic Jet Studies on the Photophysics of 4-Dimethylaminobenzonitrile (DMABN) and Related Compounds:  on the Origin of the Anomalous Fluorescence of DMABN Clusters in a Supersonic Jet Uwe Lommatzsch, Armin Gerlach, Christoph Lahmann, and Bernhard Brutschy pp 6421–6435 DOI: 10.1021/jp9810264

Photodissociation of Jet-Cooled Excimer in Molecular Clusters of 1-Cyanonaphthalene and Its Deuterated Compound Yae Kumamoto, Teiko Nakatani, Kunihiro Tokumura, and Michiya Itoh pp 6436–6440 DOI: 10.1021/jp981363c

Butyl Cations and Their Gas-Phase Dissociation Chemistry:  Uniting Experiments with Theory Christiane Aubry and John L. Holmes pp 6441–6447 DOI: 10.1021/jp9815311

Spectroscopically Determined Force Fields for Macromolecules. 2. Saturated Hydrocarbon Chains Kim Palmo, Noemi G. Mirkin, and Samuel Krimm pp 6448–6456 DOI: 10.1021/jp981105f

Rayleigh Scattering of Laser and Synchrotron Radiation from Pulsed Free Jets of Arn and (N2O)n Clusters Andrew M. Bush, Andrew J. Bell, and Jeremy G. FreyJ.-M. Mestdagh pp 6457–6463 DOI: 10.1021/jp9814810

Gas-Phase Reactivity of Ethyl Cations:  Protonation and Alkylation of N-Methylpyrrole and Thiophene G. Angelini, R. Bucci, G. Laguzzi, and C. SicilianoA. L. Segre pp 6464–6469 DOI: 10.1021/jp980899v

Investigation of the Equilibrium N2O4 2NO2 by Electron Diffraction:  Molecular Structures and Effective Temperature and Pressure of the Expanding Gas with Implications for Studies of Other Dimer−Monomer Equilibria Quang Shen and Kenneth Hedberg pp 6470–6476 DOI: 10.1021/jp981297e Supporting Info

Temperature- and Frequency-Dependent Optical Constants for Nitric Acid Dihydrate from Aerosol Spectroscopy R. F. Niedziela and R. E. MillerD. R. Worsnop pp 6477–6484 DOI: 10.1021/jp981299z

Radius-Dependent Inhibition and Activation of Chemical Oscillations in Small Droplets Oliver Steinbock and Stefan C. Müller pp 6485–6490 DOI: 10.1021/jp981421u

Electrolyte Transistors:  Ionic Reaction−Diffusion Systems with Amplifying Properties László Hegedus, Norbert Kirschner, Mária Wittmann, and Zoltán Noszticzius pp 6491–6497 DOI: 10.1021/jp981488h

Critical Slowing Down of Chemical Reactions in Liquid Mixtures James K. Baird and John C. Clunie pp 6498–6502 DOI: 10.1021/jp982105i

Remote Substituent Effects on the Reactivity of 9-Aryl- and 9,10-Diarylanthracene Radical Cations with Anions and Amines1 Mark S. WorkentinVernon D. ParkerTracy L. Morkin and Danial D. M. Wayner pp 6503–6512 DOI: 10.1021/jp982094t

Triplet State Z/E-Photoisomerizations of Polyenes:  A Comparison of ab Initio and Density Functional Methods Maria Brink, Helene Jonson, and Carl-Henrik Ottosson pp 6513–6524 DOI: 10.1021/jp973384x Supporting Info

Reinterpretation of the Spectra of Hydrated Co++:  An ab Initio Study Hillary S. R. Gilson and Morris Krauss pp 6525–6532 DOI: 10.1021/jp980163y

Study of the Hydrates of H2SO4 Using Density Functional Theory Alan R. Bandy and James C. Ianni pp 6533–6539 DOI: 10.1021/jp980270s

Solids Modeled by Ab-Initio Crystal Field Methods. Part 17. Study of the Structure and Vibrational Spectrum of Urea in the Gas Phase and in Its P21m Crystal Phase B. Rousseau and C. Van AlsenoyR. Keuleers and H. O. Desseyn pp 6540–6548 DOI: 10.1021/jp981008m

Inversion Processes in Phosphines and Their Radical Cations:  When Is a Pseudo-Jahn−Teller Effect Operative? Steven Creve and Minh Tho Nguyen pp 6549–6557 DOI: 10.1021/jp981083x Supporting Info

Exciplex Dipole Moments:  Cyanoanthracene Acceptors and Methyl-Substituted Benzene Donors Steven E. Mylon, Sergei N. Smirnov, and Charles L. Braun pp 6558–6564 DOI: 10.1021/jp981637w

Oxygen Abstraction from N2O with Ground-State Transition Metal Atoms:  Density Functional Study on the Mechanism of the Reactions of Sc, Ti, and V + N2O András Stirling pp 6565–6570 DOI: 10.1021/jp981151f

Rotation/Inversion Study of the Amino Group in Ethylamine Daniel Zeroka, James O. Jensen, and Alan C. Samuels pp 6571–6579 DOI: 10.1021/jp982031a

Issue 33

Charge Separation Effects on the Rate of Nonradiative Relaxation Processes in Quantum Dots−Quantum Well Heteronanostructures R. B. Little, C. Burda, S. Link, S. Logunov, and M. A. El-Sayed pp 6581–6584 DOI: 10.1021/jp9822687

Significant Quenching of the Photoinduced Charge Separated State of Aminophenyl(phenyl)acetylene and N,N-Dimethylaminophenyl(phenyl)acetylene in Protic Solvents Yoshinori Hirata and Tadashi OkadaTateo Nomoto pp 6585–6589 DOI: 10.1021/jp980991r

Quantum Effects in the Threshold Photoionization and Energetics of the Benzene−H2O and Benzene−D2O Complexes:  Experiment and Simulation Alexa Courty, Michel Mons, Iliana Dimicoli, François Piuzzi, Marie-Pierre Gaigeot, Valérie Brenner, Patrick de Pujo, and Philippe Millié pp 6590–6600 DOI: 10.1021/jp980761c

Quantitative Identification of Different Single Molecules by Selective Time-Resolved Confocal Fluorescence Spectroscopy Joachim R. Fries, Leif Brand, Christian Eggeling, Malte Köllner, and Claus A. M. Seidel pp 6601–6613 DOI: 10.1021/jp980965t

Spin versus Boson Baths in Nonlinear Spectroscopy Y. Zhao, V. Chernyak, and S. Mukamel pp 6614–6634 DOI: 10.1021/jp981799s

FT-IR Investigation of OH···N O-···H+N Hydrogen Bonds with Large Proton Polarizability in Phosphinic Acid + N-Base Systems in the Middle and Far Infrared Region Roland Langner and Georg Zundel pp 6635–6642 DOI: 10.1021/jp9810973

Matrix Isolation Fourier Transform Infrared and Ab Initio Studies of the 193-nm-Induced Photodecomposition of Formamide J. Lundell, M. Krajewska, and M. Räsänen pp 6643–6650 DOI: 10.1021/jp9810724

Laser Flash Photolysis Studies of Radical−Radical Reaction Kinetics:  The HO2 + BrO Reaction J. M. Cronkhite, R. E. Stickel, J. M. Nicovich, and P. H. Wine pp 6651–6658 DOI: 10.1021/jp981456u

Multiquantum Vibrational Deactivation of N2+(v) by Collisions with N2 and O2 at Thermal Energies Shuji Kato, Veronica M. Bierbaum, and Stephen R. Leone pp 6659–6667 DOI: 10.1021/jp981679k

Ab Initio MCSCF Study on Electronically Excited Singlet States of Fulvalene Systems:  Energy Component Analysis of the Pseudo-Jahn−Teller Effect Azumao ToyotaShiro Koseki pp 6668–6675 DOI: 10.1021/jp980567q

Theoretical Study of the Conformational Isomerism of 2,4,6-Substituted 1,3,5-Trimethoxycalix[6]arenes Willem P. van Hoorn, Frank C. J. M. van Veggel, and David N. Reinhoudt pp 6676–6681 DOI: 10.1021/jp981201g

Mechanism of Addition of Fluoromethyl Radicals to Fluoroethylenes Jacek Korchowiec and Tadafumi Uchimaru pp 6682–6689 DOI: 10.1021/jp9816824

Role of Intramolecular Hydrogen Bonds in the Intermolecular Hydrogen Bonding of Carbohydrates F. Javier Luque and José María LópezManuela López de la Paz and Cristina VicentModesto Orozco pp 6690–6696 DOI: 10.1021/jp981690k

C−H and C−NO2 Dissociation Energies in Some Azines and Nitroazines Peter Politzer, Jane S. Murray, and Monica C. Concha pp 6697–6701 DOI: 10.1021/jp9817675

A Density Functional Study of the Equilibrium Structure, Vibrational Spectrum, and Heat of Formation of Br2O3 Sujata Guha and Joseph S. Francisco pp 6702–6705 DOI: 10.1021/jp9819184

Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF Gerrit Schüürmann, Maurizio Cossi, Vincenzo Barone, and Jacopo Tomasi pp 6706–6712 DOI: 10.1021/jp981922f

Issue 34

Ice Triboluminescence Terence I. Quickenden and Brendan J. SelbyColin G. Freeman pp 6713–6715 DOI: 10.1021/jp981657y

Ultrafast Twisting Dynamics of Photoexcited Auramine in Solution P. Changenet, H. Zhang, M. J. van der Meer, and M. GlasbeekP. Plaza and M. M. Martin pp 6716–6721 DOI: 10.1021/jp9808835

Molecular Modeling of the Tributyl Phosphate Complex of Europium Nitrate in the Clay Hectorite Cynthia J. HartzellRandall T. CyganKathryn L. Nagy pp 6722–6729 DOI: 10.1021/jp981089m

An ab Initio Three-Dimensional Torsion−Torsion−Bending Analysis of the Far Infrared Spectra of Dimethylamine M. L. SenentY. G. SmeyersD. C. Moule pp 6730–6736 DOI: 10.1021/jp973145+

EPR and ENDOR Studies of X-Irradiated Single Crystals of Deoxycytidine 5‘-Phosphate Monohydrate at 10 and 77 K David M. CloseEli O. Hole and Einar SagstuenWilliam H. Nelson pp 6737–6744 DOI: 10.1021/jp981610c

A Complete Structure of trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy Norman C. Craig, Rebecca A. Appleman, Helen E. Barnes, Emilio Morales, and Jason A. SmithStefan Klee, Michael Lock, and Georg C. Mellau pp 6745–6752 DOI: 10.1021/jp981740l Supporting Info

In Situ Radiolysis Steady-State ESR Study of Carboxyalkyl Radical Trapping by 5,5-Dimethyl-1-pyrroline-N-oxide:  Spin Adduct Structure and Stability Hitoshi Taniguchi and Keith P. Madden pp 6753–6759 DOI: 10.1021/jp9818939

Investigations of Reactions of Selected Azaarenes with Radicals in Water. 1. Hydroxyl and Sulfate Radicals Toralf Beitz, Wolfgang Bechmann, and Rolf Mitzner pp 6760–6765 DOI: 10.1021/jp980654i

Investigations of Reactions of Selected Azaarenes with Radicals in Water. 2. Chlorine and Bromine Radicals Toralf Beitz, Wolfgang Bechmann, and Rolf Mitzner pp 6766–6771 DOI: 10.1021/jp980655a

Kinetics of the Gas-Phase Addition of the Ethyl Radical and the tert-Butyl Radical to NO Herbert Dilger, Martina Stolmár, Ulrich Himmer, and Emil RodunerIvan D. Reid pp 6772–6777 DOI: 10.1021/jp981101a

The Ethene−Ozone Reaction in the Gas Phase Peter Neeb, Osamu Horie, and Geert K. Moortgat pp 6778–6785 DOI: 10.1021/jp981264z

New and Surprising Experimental Results from the Oxidation of Sulfinic and Sulfonic Acids Sergei V. MakarovClaudius Mundoma, John H. Penn, Serge A. Svarovsky, and Reuben H. Simoyi pp 6786–6792 DOI: 10.1021/jp981713v

Adsorption of Water on Alkali Halide Surfaces Studied by Scanning Polarization Force Microscopy M. Luna, F. Rieutord, N. A. Melman, Q. Dai, and M. Salmeron pp 6793–6800 DOI: 10.1021/jp9820875

Potential Energy Surfaces for Mo + CO and W + CO Hang Tan, Muzhen Liao, Dingguo Dai, and K. Balasubramanian pp 6801–6806 DOI: 10.1021/jp980593o

Numerical Coupled Liouville Approach:  Dependence of Polarizability on Field Intensity and the Size of Linear Molecular Aggregates Masayoshi Nakano and Kizashi Yamaguchi pp 6807–6811 DOI: 10.1021/jp9806314

A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods Carlo Adamo and Pascale Maldivi pp 6812–6820 DOI: 10.1021/jp980840o

Do Picrate Anions Attract Each Other in Solution? Molecular Dynamics Simulations in Water and in Acetonitrile Solutions L. Troxler, J. M. Harrowfield, and G. Wipff pp 6821–6830 DOI: 10.1021/jp980945r

A Theoretical Study of the H2 Elimination from C2H5+ E. del Río, R. López, and T. L. Sordo pp 6831–6834 DOI: 10.1021/jp981094q

Structural Predictions for the C116 Molecule Y. Achiba, P. W. Fowler, D. Mitchell, and F. Zerbetto pp 6835–6841 DOI: 10.1021/jp981453h

Vibrational Absorption and Circular Dichroism of Mono- and Dimethyl Derivatives of 6,8-Dioxabicyclo[3.2.1]octane C. S. Ashvar, F. J. Devlin, P. J. Stephens, K. L. Bak, T. Eggimann, and H. Wieser pp 6842–6857 DOI: 10.1021/jp981602w

Geometries and Binding Energies of Rg·NO+ Cationic Complexes (Rg = He, Ne, Ar, Kr, and Xe) Edmond P. F. LeePavel SoldánTimothy G. Wright pp 6858–6864 DOI: 10.1021/jp981696+

Theoretical Investigations of the Gas-Phase Dimers (CH4, HX), X = F, Cl, Br Asit K. Chandra and Minh Tho Nguyen pp 6865–6870 DOI: 10.1021/jp981814t

Molecular Modeling Studies on the Structure and Electronic Properties of Bis(Thiophosphorylamines) and Their Zinc Complexes John O. Morley and Michael H. Charlton pp 6871–6876 DOI: 10.1021/jp9819238

Molecular Structure of the AlO2 Dimer, Al2O4 Edet F. Archibong and Alain St-Amant pp 6877–6882 DOI: 10.1021/jp981966o

Issue 35

1H NMR Monitoring of Water Behavior during the Bray−Liebhafsky Oscillatory Reaction Dragomir Stanisavljev, Nebojša Begović, Zoran Žujović, Dušan Vuelić, and Goran Baić pp 6883–6886 DOI: 10.1021/jp980803x

Influence of Heavy Water on the Bray−Liebhafsky Oscillating Reaction Dragomir Stanisavljev, Nebojša Begović, and Vladana Vukojević pp 6887–6891 DOI: 10.1021/jp9808025

The 1,4-Cyclohexanedione−Bromate−Acid Oscillatory System. 3. Detailed Mechanism István Szalai and Endre Körös pp 6892–6897 DOI: 10.1021/jp9818737

Photochemistry and Photophysics of 1-Azaxanthone in Organic Solvents J. C. Scaiano, Dean Weldon, Claudette N. Pliva, and Lydia J. Martínez pp 6898–6903 DOI: 10.1021/jp972481n

The Rovibrational Spectrum and Structure of the Weakly Bound CO2−CS2 Complex C. C. Dutton, D. A. Dows, R. Eikey, S. Evans, and R. A. Beaudet pp 6904–6909 DOI: 10.1021/jp980874w

Nuclear Motions of an Inclusion Complex of Calix[4]arene B. Paci, M. S. Deleuze, R. Caciuffo, J. Tomkinson, F. Ugozzoli, and F. Zerbetto pp 6910–6915 DOI: 10.1021/jp9813037

How is the Fluoride Ion Bound to O2, N2, and CO Molecules? Kenzo Hiraoka, Masayuki Nasu, Jun Katsuragawa, and Teruaki SugiyamaEdgar W. IgnacioShinichi Yamabe pp 6916–6920 DOI: 10.1021/jp9812637

Uracil Dimer:  Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies Martin Kratochvíl, Ola Engkvist, Jiří Šponer, Pavel Jungwirth, and Pavel Hobza pp 6921–6926 DOI: 10.1021/jp9816418

Chemical Bubble Dynamics and Quantitative Sonochemistry A. J. Colussi, Linda K. Weavers, and Michael R. Hoffmann pp 6927–6934 DOI: 10.1021/jp980930t

Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2 W. Wang, R. González-Jonte, and A. J. C. Varandas pp 6935–6941 DOI: 10.1021/jp9814956

Elimination of Ethylene from Metastable Isomeric Silylenium Ions in the Gas Phase:  Experiment and Theory Belinda B. Willard and Susan T. Graul pp 6942–6949 DOI: 10.1021/jp981548j Supporting Info

Performance of Density Functional Theory on the Potential-Energy Surface of the H + OCS System Betsy M. Rice, Sharmila V. Pai, and Cary F. Chabalowski pp 6950–6956 DOI: 10.1021/jp981671a Supporting Info

Detailed Investigation of the Femtosecond Pump−Probe Spectroscopy of the Hydrated Electron Kazushige Yokoyama, Carlos Silva, Dong Hee Son, Peter K. Walhout, and Paul F. Barbara pp 6957–6966 DOI: 10.1021/jp981809p

Ab Initio Molecular Orbital Study of TiH2O and TiH3OH Takako KudoMark S. Gordon pp 6967–6972 DOI: 10.1021/jp9818176

A Theoretical and Experimental Study of the CN + NO Association Reaction Stephen J. KlippensteinD. L. Yang, T. Yu, S. Kristyan, and M. C. LinS. H. Robertson pp 6973–6980 DOI: 10.1021/jp981946m

Investigation of the CH3CN−CO2 Potential Energy Surface Using Symmetry-Adapted Perturbation Theory Hayes L. Williams, Betsy M. Rice, and Cary F. Chabalowski pp 6981–6992 DOI: 10.1021/jp980935q Supporting Info

Comparative ab Initio Treatment (Hartree−Fock, Density Functional Theory, MP2, and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde in the Gas Phase1 Albeiro A. Restrepo-Cossio, Carlos A. Gonzalez, and Frank Marí pp 6993–7000 DOI: 10.1021/jp981085h

Hydrogen Bonding in Molecules with More Than One Proton Acceptor Site:  HOF, HNO, H2NF, and H2NOH Nancy J. S. Peters pp 7001–7005 DOI: 10.1021/jp981522s

Aluminum(III) Interactions with the Acidic Amino Acid Chains Jose M. Mercero, Joseph E. Fowler, and Jesus M. Ugalde pp 7006–7012 DOI: 10.1021/jp981146b Supporting Info

Solvation Effects on Kinetics of Methylene Chloride Reactions in Sub- and Supercritical Water:  Theory, Experiment, and Ab Initio Calculations P. A. Marrone, T. A. Arias, W. A. Peters, and J. W. Tester pp 7013–7028 DOI: 10.1021/jp981257a

Crossover to an Even-Parity Lowest Excited Singlet in Large Oligorylenes:  A Theoretical Study Stoyan Karabunarliev, Martin Baumgarten, and Klaus Müllen pp 7029–7034 DOI: 10.1021/jp981473j

Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept R. K. Roy, F. de Proft, and P. Geerlings pp 7035–7040 DOI: 10.1021/jp9815661

Lengthening of the Covalent X−H Bond in Heteronuclear Hydrogen Bonds Quantified from Organic and Organometallic Neutron Crystal Structures Thomas Steiner pp 7041–7052 DOI: 10.1021/jp981604g

Heats of Formation of Simple Boron Compounds David Feller and David A. DixonKirk A. Peterson pp 7053–7059 DOI: 10.1021/jp981734p

Structure and Conformational Composition of Chloromethyl Chloroformate:  An Electron-Diffraction and ab Initio Molecular Orbital Investigation Kolbjørn HagenVictor Naumov pp 7060–7064 DOI: 10.1021/jp981744q

A Direct Ab Initio Dynamics Study on the Finite Temperature Effects on the Hyperfine Coupling Constant of a Weakly Bonded Complex Hiroto Tachikawa pp 7065–7069 DOI: 10.1021/jp981733x

Comparative G2(MP2) Study of H3NBX3 and H3PBX3 (X = H, F, and Cl) Donor−Acceptor Complexes Hafid Anane and Abderrahim BoutalibIgnacio Nebot-Gil and Francisco Tomás pp 7070–7073 DOI: 10.1021/jp981963b

Thermochemistry of CH3CN, CH3NC, and Their Cyclic Isomers and Related Radicals, Cations, and Anions:  Some Curious Discrepancies between Theory and Experiment Paul M. Mayer, Mark S. Taylor, Ming Wah Wong, and Leo Radom pp 7074–7080 DOI: 10.1021/jp982272i

Reduction Potentials of Naphthoxyl and Pyridoxyl Radicals in Aqueous Solutions Tomi Nath Das and P. Neta pp 7081–7085 DOI: 10.1021/jp981930w

Comment on “Heats of Formation of Alkyl Fluorides” Derek W. Smith pp 7086–7087 DOI: 10.1021/jp981528h

Issue 36

An Interesting Isotope Effect in the Raman Excitation Profile for HI N. Chakrabarti and N. Sathyamurthy pp 7089–7092 DOI: 10.1021/jp982104q

Polarized NEXAFS Spectroscopic Studies of Poly(butylene terephthalate), Poly(ethylene terephthalate), and Their Model Compounds Toshihiro Okajima and Kazuyoshi TeramotoRyuichi Mitsumoto, Hiroshi Oji, Yasushi Yamamoto, Ikuko Mori, Hisao Ishii, Yukio Ouchi, and Kazuhiko Seki pp 7093–7099 DOI: 10.1021/jp981164t

Properties of Diazocarbene [CNN] and the Diazomethyl Radical [HCNN] via Ion Chemistry and Spectroscopy Eileen P. Clifford, Paul G. Wenthold, W. Carl Lineberger, George A. Petersson, Katherine M. Broadus, Steven R. Kass, Shuji Kato, Charles H. DePuy, Veronica M. Bierbaum, and G. Barney Ellison pp 7100–7112 DOI: 10.1021/jp9802735

Microscopic and Stochastic Simulations of Oscillations in a Simple Model of Chemical System A. L. Kawczyński, J. Gorecki, and B. Nowakowski pp 7113–7122 DOI: 10.1021/jp9807118

Relative Stability of Multiple Stationary States Related to Fluctuations Nancy Fisher Hansen and John Ross pp 7123–7126 DOI: 10.1021/jp9815715

Ab Initio Calculation of Proton−Hydrocarbon Scattering Cross Sections Robert J. Buenker, Yan Li, and Gerhard HirschMineo Kimura pp 7127–7136 DOI: 10.1021/jp981086+

Intermolecular Interactions in p-Chlorobenzoic Acid Dimers Dage Sundholm, Markku R. Sundberg, and Rolf Uggla pp 7137–7142 DOI: 10.1021/jp9813589

Bond Dissociation Energies and Heats of Formation for Fluorinated Ethers:  E143A (CH3OCF3), E134 (CHF2OCHF2), and E125 (CF3OCHF2) D. A. Good and J. S. Francisco pp 7143–7148 DOI: 10.1021/jp981494d

Comparative Theoretical Study on Charge-Transfer Fluorescence Probes:  6-Propanoyl-2-(N,N-dimethylamino)naphthalene and Derivatives Andreas B. J. Parusel, Wiesław Nowak, Stefan Grimme, and Gottfried Köhler pp 7149–7156 DOI: 10.1021/jp981540+

Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine R. Berger, C. Fischer, and M. Klessinger pp 7157–7167 DOI: 10.1021/jp981597w

Splitting of Cyclobutane-Type Uracil Dimer Cation Radicals. Hartree−Fock, MP2, and Density Functional Studies Janusz Rak, Alexander A. Voityuk, and Notker Rösch pp 7168–7175 DOI: 10.1021/jp981665e

On the Physical Meaning of Bond Indices from the Population Analysis of Higher Order Densities Roberto C. BochicchioRobert PonecLuis Lain and Alicia Torre pp 7176–7180 DOI: 10.1021/jp981816d

Intermolecular Proton Transfer between Two Methylamine Molecules with an External Electric Field in the Gas Phase Jian Yin and Michael E. Green pp 7181–7190 DOI: 10.1021/jp982091g

Bond Alternation and Aromatic Character in Cyclic Polyenes:  Assessment of Theoretical Methods for Computing the Structures and Energies of Bismethano[14]annulenes Maja Nendel, K. N. Houk, L. M. Tolbert, Emanuel Vogel, Haijun Jiao, and Paul von Ragué Schleyer pp 7191–7198 DOI: 10.1021/jp9820976

Carbon-13 Chemical Shielding Parameters in Liquid Hexafluorobenzene Determined by NMR Relaxation Measurements F. Guenneau, P. Mutzenhardt, X. Assfeld, and D. Canet pp 7199–7205 DOI: 10.1021/jp9826975

Issue 37

Vibrational Lifetime Shortening in a Hydrogen-Bonded Dimer Monitored by Transient Hole Burning in the Infrared R. Laenen and K. Simeonidis pp 7207–7210 DOI: 10.1021/jp981012y

Indole−H2O in the Gas Phase. Structures, Barriers to Internal Motion, and S1 ← S0 Transition Moment Orientation. Solvent Reorganization in the Electronically Excited State Timothy M. Korter and David W. PrattJochen Küpper pp 7211–7216 DOI: 10.1021/jp982456x

Production of Vibrationally Excited CN(B2Σ+) via Superexcited Ion-Pair State of Triatomic Alkali-Metal Cyanides by Ar(3P2,0) Impact Hisato Yasumatsu, Kaoru Suzuki, and Tamotsu Kondow pp 7217–7221 DOI: 10.1021/jp981295u

Molecular Crystal Structures and Nonlinear Optical Properties in the Series of Dicyanovinylbenzene and Its Derivatives Mikhail Yu. Antipin, Tatiana V. Timofeeva, Ronald D. Clark, Vladimir N. Nesterov, Mohan Sanghadasa, Thomas A. Barr, Benjamin Penn, Leonard Romero, and Melvin Romero pp 7222–7232 DOI: 10.1021/jp9806765 Supporting Info

Electronic Band Systems of SF2 Radicals Observed by Resonance-Enhanced Multiphoton Ionization Quanxin Li, Jinian Shu, Qun Zhang, Shuqin Yu, Limin Zhang, Congxiang Chen, and Xingxiao Ma pp 7233–7240 DOI: 10.1021/jp981769p

Librational Control of Photochemical Reactions in Small Clusters Pavel Jungwirth, Petra Žďánská, and Burkhard Schmidt pp 7241–7244 DOI: 10.1021/jp982135l

Matrix Isolation Spectroscopic Study of the 1:1 Complexes of TiF4 with NH3 and (CH3)3N Bruce S. Ault pp 7245–7249 DOI: 10.1021/jp982152a

Master Equation and Molecular Dynamics Simulations of Excitability in a Model Chemical System B. Nowakowski, J. Gorecki, and A. L. Kawczyński pp 7250–7256 DOI: 10.1021/jp980839p

Kinetics of NCl(a1Δ and b1Σ+) Generation:  The Cl + N3 Rate Constant, the NCl(a1Δ) Product Branching Fraction, and Quenching of NCl(a1Δ) by F and Cl Atoms G. C. Manke II and D. W. Setser pp 7257–7266 DOI: 10.1021/jp981603o

Kinetics and Mechanism of the Reaction between Thiosulfate and Chlorine Dioxide Attila K. Horváth and István Nagypál pp 7267–7272 DOI: 10.1021/jp981714n

CHF2Cl and CH3CF2Cl Detection by Coherent Anti-Stokes Raman Scattering and Photoacoustic Raman Spectroscopy A. Melchior, I. Bar, and S. Rosenwaks pp 7273–7276 DOI: 10.1021/jp982311q

Multiple Solutions of Coupled Cluster Equations:  An Application to Molecular Auger Spectra A. Mitra, U. S. Mahapatra, D. Majumder, and D. Sinha pp 7277–7285 DOI: 10.1021/jp972116w

Ab Initio Calculations and Internal Rotor:  Contribution for Thermodynamic Properties S°298 and Cp(T)'s (300 < T/K < 1500):  Group Additivity for Fluoroethanes Takahiro Yamada, Tsan H. Lay, and Joseph W. Bozzelli pp 7286–7293 DOI: 10.1021/jp980951n

van der Waals Complexes of Water with Oxygen and Nitrogen:  Infrared Spectra and Atmospheric Implications Igor M. SvishchevRussell J. Boyd pp 7294–7296 DOI: 10.1021/jp981166d

Distributed-Gauge Calculations of Current Density Maps, Magnetizabilities, and Shieldings for a Series of Neutral and Dianionic Fused Tetracycles:  Pyracylene (C14H8), Acepleiadylene (C16H10), and Dipleiadiene (C18H12) Patrick W. Fowler and Erich SteinerBeniamino Cadioli and Riccardo Zanasi pp 7297–7302 DOI: 10.1021/jp981231j

Methane Activation by Naked Rh+ Atoms. A Theoretical Study Joakim Westerberg and Margareta R. A. Blomberg pp 7303–7307 DOI: 10.1021/jp981291p

Density Functional Study on the Structures and Energies of the Ti2C3 Cluster Raman Sumathi and Marc Hendrickx pp 7308–7313 DOI: 10.1021/jp981474b

A Bond Path:  A Universal Indicator of Bonded Interactions R. F. W. Bader pp 7314–7323 DOI: 10.1021/jp981794v

Toward Organic Superbases:  The Electronic Structure and the Absolute Proton Affinity of Quinodiimines and Some Related Compounds Z. B. Maksić and B. Kovaević pp 7324–7328 DOI: 10.1021/jp981821h

Manifestation of Chaotic Nuclear Dynamics of Highly Excited Polyatomic Molecules in Time-Resolved Electron Diffraction Data A. A. IschenkoL. Schäfer and J. D. Ewbank pp 7329–7332 DOI: 10.1021/jp9820931

Issue 38

Formation of Sodium Hydroxyde in Multiple Sodium−Water Cluster Collisions U. Buck and C. Steinbach pp 7333–7336 DOI: 10.1021/jp982357j

Lifetime, Reduction Potential and Base-Induced Fragmentation of the Veratryl Alcohol Radical Cation in Aqueous Solution. Pulse Radiolysis Studies on a Ligninase “Mediator” Massimo Bietti, Enrico Baciocchi, and Steen Steenken pp 7337–7342 DOI: 10.1021/jp9812482 Supporting Info

Chaotic and Periodic Potential Oscillations in Formaldehyde Oxidation Hiroshi Okamoto, Naoki Tanaka, and Masayoshi Naito pp 7343–7352 DOI: 10.1021/jp981292h

Intermittencies and Related Phenomena in the Oxidation of Formaldehyde at a Constant Current Hiroshi Okamoto, Naoki Tanaka, and Masayoshi Naito pp 7353–7361 DOI: 10.1021/jp981293+

Direct Investigation of the Dynamics of Charge Recombination Following the Fluorescence Quenching of 9,10-Dicyanoanthracene by Various Electron Donors in Acetonitrile Eric Vauthey, Claudia Högemann, and Xavier Allonas pp 7362–7369 DOI: 10.1021/jp981367h

Interactions between the Excited States of Ruthenium(II)−Diimine Complexes and Phenols in Aqueous Solution Cang Li, Morton Z. Hoffman, Christine Pizzocaro, Gilles Mailhot, and Michèle Bolte pp 7370–7374 DOI: 10.1021/jp9814101 Supporting Info

C6H5Br+• → C6H5+ + Br• Occurs via Orbiting Transition State Sang-Hyun Lim, Joong Chul Choe, and Myung Soo Kim pp 7375–7381 DOI: 10.1021/jp981458e

The Relaxation Dynamics and Short-Time Optical Response of a Multimode Open System Lowell W. UngarJeffrey A. Cina pp 7382–7392 DOI: 10.1021/jp981600b

Subpicosecond Transient Absorption of Donor−Acceptor Biphenyls. Intramolecular Control of the Excited State Charge Transfer Processes by a Weak Electronic Coupling Michael Maus, Wolfgang Rettig, Gediminas Jonusauskas, René Lapouyade, and Claude Rullière pp 7393–7405 DOI: 10.1021/jp981768x

Pump/Probe Spectroscopy of NaI in Rare Gas Environments:  A Statistical Description H. Dietz and V. Engel pp 7406–7413 DOI: 10.1021/jp981890w

Formation of Metastable Triplet Acetylene from the Ã(1Au) State Near the Dissociation Threshold Yang Shi and Toshinori Suzuki pp 7414–7419 DOI: 10.1021/jp982275v

Charge-Transfer Quenching of Singlet Oxygen O2(1Δg) by Amines and Aromatic Hydrocarbons Alexander P. Darmanyan and William S. JenksPierre Jardon pp 7420–7426 DOI: 10.1021/jp982326o

Ternary Complexes of 4H-1-Benzopyran-4-thione with β-Cyclodextrin and Alcohols. Dramatic Effect of Complex Formation on Fluorescence and Phosphorescence Intensity Marek Milewski, Włodzimierz Augustyniak, and Andrzej Maciejewski pp 7427–7434 DOI: 10.1021/jp981695h

Molecular Structure Determination by EXAFS of [Y(NCS)6]3- Units in Solid State and in Solution. A Comparison with Density Functional Theory Calculations Sofía Díaz-Moreno, José M. Martínez, Adela Muñoz-Páez, Hideto Sakane, and Iwao Watanabe pp 7435–7441 DOI: 10.1021/jp982125k Supporting Info

Mechanism for the Sensitized Luminescence of a Lanthanide Ion Macrocycle Appended to a Cyclodextrin Christina M. Rudzinski, Daniel S. Engebretson, Wanda K. Hartmann, and Daniel G. Nocera pp 7442–7446 DOI: 10.1021/jp9807569

Photochemical Reactions between C60 and Aromatic Thiols. Protonation of C60 via Photoinduced Electron Transfer Maksudul M. Alam, Masahiro Sato, Akira Watanabe, Takeshi Akasaka, and Osamu Ito pp 7447–7451 DOI: 10.1021/jp9814404

Reactions of Laser-Ablated Chromium Atoms with Nitric Oxide:  Infrared Spectra of NCrO, Cr−(η1-NO)X (x = 1, 2, 3, 4), and Cr-η2-NO in Solid Argon Mingfei Zhou and Lester Andrews pp 7452–7461 DOI: 10.1021/jp981780p

Kinetic Isotope Effects in H and D Abstraction Reactions from Alcohols by D Atoms in Aqueous Solution Annett M. Lossack and Emil RodunerDavid M. Bartels pp 7462–7469 DOI: 10.1021/jp981936l

Reactivity of BrNO2 and ClNO2 with Solid Alkali Salt Substrates François Caloz, Sabine Seisel, Frederick F. Fenter, and Michel J. Rossi pp 7470–7479 DOI: 10.1021/jp982000f

Pyrolysis of Furan at Low Pressures:  Vibrational Relaxation, Unimolecular Dissociation, and Incubation Times D. Fulle, A. Dib, and J. H. KieferQ. Zhang, J. Yao, and R. D. Kern pp 7480–7486 DOI: 10.1021/jp9823042

Optical Nonlinearities and Molecular Kinetics of Hypocrellin A Xiaoming Shang, Guilan Zhang, Yunqi Liu, Guoqing Tang, and Wenju Chen pp 7487–7497 DOI: 10.1021/jp980902a

A Density Functional Theory Study of the Interactions of H2O with H−ZSM-5, Cu−ZSM-5, and Co−ZSM-5 Mark J. Rice, Arup K. Chakraborty, and Alexis T. Bell pp 7498–7504 DOI: 10.1021/jp981108s

Ab Initio Molecular Orbital Study on Molecular and Hydration Structures of Ectoine Katsuhiro Suenobu and Masataka NagaokaTokio YamabeShinichi Nagata pp 7505–7511 DOI: 10.1021/jp9812942

Dissociation Dynamics of n-Propylbenzene Molecular Ion Wan Goo Hwang, Jeong Hee Moon, Joong Chul Choe, and Myung Soo Kim pp 7512–7518 DOI: 10.1021/jp981346n

Ab Initio Calculations of the Vibrational and Electronic Spectra of Diketopiperazine Jonathan D. Hirst and B. Joakim Persson pp 7519–7524 DOI: 10.1021/jp982423h

d → d Spectrum and High-Spin/Low-Spin Competition in d6 Octahedral Coordination Compounds:  ab Initio Study of Potential Energy Curves Hélène Bolvin pp 7525–7534 DOI: 10.1021/jp982759r

Stable vs Metastable HOOO. An Experimental Solution for an Evergreen Theoretical Dilemma Maurizio Speranza pp 7535–7536 DOI: 10.1021/jp981786e

Issue 39

What Does “Through-Bond Coupling” Mean? Observations on Simple Donor−Acceptor Systems Ariel V. Macatangay, John F. Endicott, and Xiaoqing Song pp 7537–7540 DOI: 10.1021/jp981876j

Photoseparation of Ion Radicals following Exciplex Formation and Spin Conversion A. I. BurshteinE. Krissinel pp 7541–7548 DOI: 10.1021/jp981386r

Excitation Effects on the Quantum Dynamics of Two-Dimensional Photoinduced Nonadiabatic Processes John M. Jean pp 7549–7557 DOI: 10.1021/jp981553n

Near-Field Scanning Optical Microscopy Studies of Electric-Field-Induced Molecular Reorientation Dynamics Erwen Mei and Daniel A. Higgins pp 7558–7563 DOI: 10.1021/jp981633r

Classifying the Photophysical Dynamics of Single- and Multiple-Chromophoric Molecules by Single Molecule Spectroscopy Wai-Tak Yip, Dehong Hu, Ji Yu, David A. Vanden Bout, and Paul F. Barbara pp 7564–7575 DOI: 10.1021/jp981808x

Simulations of the Iodine Interphase Transport Effect on the Oscillating Bray−Liebhafsky Reaction Ivan Valent, L'ubica Adamkov, and Peter Ševík pp 7576–7579 DOI: 10.1021/jp982323b

Photoinduced Intramolecular n−π* Electron Transfer in Aminofullerene Derivatives Ya-Ping Sun, Bin Ma, and Christopher E. Bunker pp 7580–7590 DOI: 10.1021/jp982591+

Reorientational Dynamics of Cyclohexadienyl Radicals in High-Silica ZSM-5 Emil Roduner, Martina Stolmár, and Herbert DilgerIvan D. Reid pp 7591–7597 DOI: 10.1021/jp982691f

Electronic Spectra of Jet-Cooled Anthracene Dimer:  Evidence of Two Isomers in the Electronic Ground State Tomohiro Matsuoka, Kentaro Kosugi, Kazuyuki Hino, Masaharu Nishiguchi, Kazuhiko Ohashi, Nobuyuki Nishi, and Hiroshi Sekiya pp 7598–7602 DOI: 10.1021/jp9815309

High Overtones of C−H Stretching Vibrations in Isoxazole, Thiazole, and Related Methyl and Dimethyl Derivatives Giuseppe Sbrana and Maurizio Muniz-Miranda pp 7603–7608 DOI: 10.1021/jp981926k

Supercritical Fluid Tuning of Reactions Rates:  the Cis−Trans Isomerization of 4-4‘-Disubstituted Azobenzenes Angela K. Dillow, James S. Brown, Charles L. Liotta, and Charles A. Eckert pp 7609–7617 DOI: 10.1021/jp981634j

Nitric Acid Uptake and Decomposition on Black Carbon (Soot) Surfaces:  Its Implications for the Upper Troposphere and Lower Stratosphere Wonyong Choi and Ming-Taun Leu pp 7618–7630 DOI: 10.1021/jp981647x

Kinetics of the Heterogeneous Reaction of HNO3 with NaCl:  Effect of Water Vapor Julia A. Davies and R. Anthony Cox pp 7631–7642 DOI: 10.1021/jp982134t

Photochemical Studies of Hydrogen Peroxide in Solid Rare Gases:  Formation of the HOH···O(3P) Complex Susanna Pehkonen, Mika Pettersson, Jan Lundell, Leonid Khriachtchev, and Markku Räsänen pp 7643–7648 DOI: 10.1021/jp982111e

Size-Dependent Belousov−Zhabotinsky Oscillation in Small Beads Kenichi Yoshikawa, Ryoichi Aihara, and Konstantin Agladze pp 7649–7652 DOI: 10.1021/jp982136d

Thermal Rate Constant and Branching Ratio for CN + HD → HCN/DCN + D/H from T = 293 to 375 K G. He, I. Tokue, Lawrence B. Harding, and R. Glen Macdonald pp 7653–7661 DOI: 10.1021/jp982391y

Substituent Effect on Stereospecificity and Energy of Concert of the Retro-Diels−Alder Reaction of Isopropylidenenorbornene Jing Tian and K. N. HoukF. G. Klärner pp 7662–7667 DOI: 10.1021/jp9823953

Rate Constants for CF3 + H2 → CF3H + H and CF3H + H → CF3 + H2 Reactions in the Temperature Range 1100−1600 K J. Hranisavljevic and J. V. Michael pp 7668–7673 DOI: 10.1021/jp982432q

Gas-Phase Thermochemistry of Polyhalide Anions Katrina Emilia Nizzi, Cynthia Ann Pommerening, and Lee S. Sunderlin pp 7674–7679 DOI: 10.1021/jp9824508

Photofragmentation of OClO(Ã2A2 ν1ν2ν3) → Cl(2PJ) + O2 R. F. Delmdahl, S. Ullrich, and K.-H. Gericke pp 7680–7685 DOI: 10.1021/jp972111z

Atomic Charges of the Water Molecule and the Water Dimer Per-Olof Åstrand, Kenneth Ruud, Kurt V. Mikkelsen, and Trygve Helgaker pp 7686–7691 DOI: 10.1021/jp980574e

NMR at Cryogenic Temperatures:  A 13C NMR Study of Ferrocene Anita M. Orendt, Julio C. Facelli, Yi Jin Jiang, and David M. Grant pp 7692–7697 DOI: 10.1021/jp981079l

Enumeration of the Conformers of Unbranched Aliphatic Alkanes Gyula Tasi, Fujio Mizukami, István Pálinkó, József Csontos, Werner Győrffy, Padmakumar Nair, Kazuyuki Maeda, Makoto Toba, Shu-ichi Niwa, Yoshimichi Kiyozumi, and Imre Kiricsi pp 7698–7703 DOI: 10.1021/jp981866i

Dihydrogen Bonding in Main Group Elements:  An ab Initio Study Sudhir A. Kulkarni pp 7704–7711 DOI: 10.1021/jp9817630

Two Valence Bond State Model for Molecular Nonlinear Optical Properties. Nonequilibrium Solvation Formulation Ward H. Thompson, Mireille Blanchard-Desce, and James T. Hynes pp 7712–7722 DOI: 10.1021/jp981916j

Comment on the Validity of the Atom Monopole−Dipole Interaction Model for Optical Activity Jon Applequist pp 7723–7724 DOI: 10.1021/jp982448g

The Meta−Ortho Effect in Organic Photochemistry; Mechanistic and Exploratory Organic Photochemistry H. E. Zimmerman p 7725 DOI: 10.1021/jp9833505

Issue 40

Sorption-Induced Diffusion-Selective Separation of Hydrocarbon Isomers Using Silicalite R. Krishna, B. Smit, and T. J. H. Vlugt pp 7727–7730 DOI: 10.1021/jp982438f

Analysis of the Reorientational Motion of C60 in Toluene-d8:  Effects of Solute−Solvent Interactions on Rotational Times in Various Solvents Xueqin Shang, Mervat H. Issa, and A. A. Rodriguez pp 7731–7734 DOI: 10.1021/jp981381u

Magnetic Field Effects on the Emission from the B State of Gaseous Halogen and Interhalogen Molecules Takamichi KobayashiSaburo Nagakura pp 7735–7739 DOI: 10.1021/jp982446w

Femtosecond Ultraviolet−Visible Fluorescence Study of the Excited-State Proton-Transfer Reaction of 7-Azaindole Dimer Satoshi Takeuchi and Tahei Tahara pp 7740–7753 DOI: 10.1021/jp982522v

Dual Fluorescence and Multiple Charge Transfer Nature in Derivatives of N-Pyrrolobenzonitrile Claudia Cornelissen-Gude and Wolfgang Rettig pp 7754–7760 DOI: 10.1021/jp981306j

Direct Characterization of Hexamethyl(Dewar Benzene) Radical Cation by Electronic Absorption Spectroscopy Andrzej Marcinek pp 7761–7764 DOI: 10.1021/jp9815560

Raman Spectra of Phenylacetylene in Acetonitrile and Methylcyclohexane at Low Temperatures. 2. Structural Order and Vibrational Relaxation in Frozen Matrices at 77 K H. Abramczyk, G. Waliszewska, and M. Koodziejski pp 7765–7771 DOI: 10.1021/jp9818840

Observation of Magic Numbers within NO/NH3 Mixed Cluster Ions Dong Nam Shin, Robert L. DeLeon, and James F. Garvey pp 7772–7778 DOI: 10.1021/jp982373g

Influence of Sequential Solvation on Metal-to-Ligand Charge Transfer in Bis(2,2‘,2‘‘-terpyridyl)iron(II) Clustered with Dimethyl Sulfoxide Thomas G. Spence, Brett T. Trotter, and Lynmarie A. Posey pp 7779–7786 DOI: 10.1021/jp982468i

The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data Michael D. Tissandier, Kenneth A. Cowen, Wan Yong Feng, Ellen Gundlach, Michael H. Cohen, Alan D. Earhart, and James V. CoeThomas R. Tuttle, Jr. pp 7787–7794 DOI: 10.1021/jp982638r

Ultrafast Reactivity of IR-Excited Electron in Aqueous Ionic Solutions Y. Gauduel, M. Sander, and H. Gelabert pp 7795–7803 DOI: 10.1021/jp980804p

Flow-Tube Investigation of the High-Temperature Reaction between BCl3 and NH3 Anthony H. McDaniel and Mark D. Allendorf pp 7804–7812 DOI: 10.1021/jp981846g

Bistability without Hysteresis in Chemical Reaction Systems:  The Case of Nonconnected Branches of Coexisting Steady States Gianluca M. Guidi and Albert Goldbeter pp 7813–7820 DOI: 10.1021/jp982394a

Trimethylaluminum Dimer Structure and Its Monomer Radical Cation:  A Density Functional Study Dorothée Berthomieu, Yannick Bacquet, Luca Pedocchi, and Annick Goursot pp 7821–7827 DOI: 10.1021/jp980148t

Thermochemistry of Aluminum Halides:  A Theoretical Appraisal Simon Petrie pp 7828–7834 DOI: 10.1021/jp981156c

Proton Affinities of Dicyanogen Isomers:  Is There a Preferred Site of Protonation for CNCN? Simon Petrie pp 7835–7840 DOI: 10.1021/jp9815210

Structure of Aqueous Sodium Aluminate Solutions:  A Solution X-ray Diffraction Study Tamás RadnaiPeter M. May, Glenn T. Hefter, and Pál Sipos pp 7841–7850 DOI: 10.1021/jp981244x

In Situ Scanning Tunneling Microscopy of a Redox Molecule as a Vibrationally Coherent Electronic Three-Level Process Esben P. Friis, Yurij I. Kharkats, Aleksander M. Kuznetsov, and Jens Ulstrup pp 7851–7859 DOI: 10.1021/jp9817325

Ab Initio Calculations on CO2 Binding to Carbonyl Groups Michael R. Nelson and Raymond F. Borkman pp 7860–7863 DOI: 10.1021/jp981824u

The Internal Rotation of Hydrogen Thioperoxide:  Energy, Chemical Potential, and Hardness Profiles Gloria I. Cárdenas-JirónJorge Ricardo LetelierAlejandro Toro-Labbé pp 7864–7871 DOI: 10.1021/jp981841j

A Systematic Failing of Current Density Functionals:  Overestimation of Two-Center Three-Electron Bonding Energies Benoît Braïda and Philippe C. HibertyAndreas Savin pp 7872–7877 DOI: 10.1021/jp982441z

Comment on the “Magnetic Field Effects on Exciplex Luminescence in Water−Tetrahydrofuran and Water−Dioxane Mixtures” N. Kh. Petrov pp 7878–7879 DOI: 10.1021/jp980544b

Reply to Comment on “Magnetic Field Effects on Exciplex Luminescence in Water−Tetrahydro- furan and Water−Dioxane Mixtures” P. K. Bera, D. Nath, and Mihir Chowdhury p 7880 DOI: 10.1021/jp980976m

Issue 41

Selective Excitation of ICN Achieved via Brute Force Orientation Karen J. Franks, Hongzhi Li, Rebecca J. Hanson, and Wei Kong pp 7881–7884 DOI: 10.1021/jp982584l

Molecular Theories and Simulation of Ions and Polar Molecules in Water Gerhard Hummer, Lawrence R. Pratt, and Angel E. García pp 7885–7895 DOI: 10.1021/jp982195r

Femtosecond Dynamics of “TICT” State Formation in Small Clusters:  The Dimethylaminobenzomethyl Ester−Acetonitrile System G. Grégoire, I. Dimicoli, and M. MonsC. Dedonder-Lardeux, C. Jouvet, S. Martrenchard, and D. Solgadi pp 7896–7902 DOI: 10.1021/jp9818378

Photophysical and Dynamic NMR Studies on 4-Amino-7-nitrobenz-2-oxa-1, 3-diazole Derivatives:  Elucidation of the Nonradiative Deactivation Pathway Satyen Saha and Anunay Samanta pp 7903–7912 DOI: 10.1021/jp982154v

Behavior of Chromium Oxide on MgO or MgF2 Dong Hyun Cho, Sung Dae Yim, Gi Hun Cha, Jae Sung Lee, Young Gul Kim, Jong Shik Chung, and In-Sik Nam pp 7913–7918 DOI: 10.1021/jp981927c

Structures of the Clusters Produced by Laser Desorption of Fullerenes:  [2+2] Cycloadducts of Preshrunk Cages Alexandre A. Shvartsburg, Lisa A. Pederson, Robert R. Hudgins, George C. Schatz, and Martin F. Jarrold pp 7919–7923 DOI: 10.1021/jp982069n

Laser-Induced Fluorescence of Methyl Substituted Vinoxy Radicals and Reactions of Oxygen Atoms with Olefins Nobuaki Washida, Satoshi Inomata, and Masashi Furubayashi pp 7924–7930 DOI: 10.1021/jp9822586

Salt Effects on the Kinetics of the Proton-Transfer Reactions in the 3,5-Dinitrohydroxybenzoic Acid/Ammonia System Antonio Sánchez, Antonio García-Santana, and Manuel Galán pp 7931–7937 DOI: 10.1021/jp981275s

Exceptionally Fast Intermolecular Hydrogen Abstraction by 4,4‘-Bipyridine from Alcohols:  Picosecond Time-Resolved Raman Analysis C. Didierjean and G. BuntinxO. Poizat pp 7938–7944 DOI: 10.1021/jp9816869

Reversible Pair Substitution in CIDNP:  The Radical Cation of Methionine Martin Goez and Jaroslaw Rozwadowski pp 7945–7953 DOI: 10.1021/jp981791i

Decomposition of NOx with Low-Temperature Plasmas at Atmospheric Pressure:  Neat and in the Presence of Oxidants, Reductants, Water, and Carbon Dioxide Jian Luo, Steven L. Suib, Manuel Marquez, Yuji Hayashi, and Hiroshige Matsumoto pp 7954–7963 DOI: 10.1021/jp982013t

Atmospheric Chemistry of the Phenoxy Radical, C6H5O(•):  UV Spectrum and Kinetics of Its Reaction with NO, NO2, and O2 J. Platz and O. J. NielsenT. J. Wallington, J. C. Ball, M. D. Hurley, A. M. Straccia, and W. F. SchneiderJ. Sehested pp 7964–7974 DOI: 10.1021/jp982221l

Solvent Effect on the Rate of β-Scission of the tert-Butoxyl Radical Yuri P. Tsentalovich, Leonid V. Kulik, Nina P. Gritsan, and Alexandra V. Yurkovskaya pp 7975–7980 DOI: 10.1021/jp9822236

Imperfect Mixing and Dead-Zone Effects in Nonlinear Dynamics:  Law of Mass Action Revisited A. K. Dutt and Avijit Datta pp 7981–7983 DOI: 10.1021/jp982629i

Solvent Effects on the π* ← n Transition of Acetone in Various Solvents:  Direct Reaction Field Calculations Ferdinand C. Grozema and Piet Th. van Duijnen pp 7984–7989 DOI: 10.1021/jp980557p

Theoretical Study of the Molecular Properties of Cerium Trihalides and Tetrahalides CeXn (n = 3, 4; X = F, Cl) Giuseppe Lanza and Ignazio L. Fragalà pp 7990–7995 DOI: 10.1021/jp9810062

Protonation of S4, S6, and S8 Sulfur Cycles. A Quantitative Study J.-L. M. Abboud, M. Esseffar, M. Herreros, O. Mó, M. T. Molina, R. Notario, and M. Yáñez pp 7996–8003 DOI: 10.1021/jp981155k

Electron Pair (De)Coupling in Aniline Radical Cation and Its Implications for Organic “Mixed Valence” Systems Padeleimon KarafiloglouJean-Pierre Launay pp 8004–8012 DOI: 10.1021/jp9814754

A Theoretical Study of the CH2N System:  Reactions in both Lowest Lying Doublet and Quartet States Raman Sumathi and Minh Tho Nguyen pp 8013–8020 DOI: 10.1021/jp981542u

Ab Initio MO Study of the Cationic States of 1,3,5-Triazine and Hexahydro-1,3,5-triazine Takeshi Saito, Akihiro Ito, and Kazuyoshi Tanaka pp 8021–8026 DOI: 10.1021/jp9816014

Is a Transition State Planar or Nonplanar in Oxidative Additions of C−H, Si−H, C−C, and Si−C σ-Bonds to Pt(PH3)2? A Theoretical Study Shigeyoshi Sakaki, Nobuteru Mizoe, Yasuo Musashi, Bishajit Biswas, and Manabu Sugimoto pp 8027–8036 DOI: 10.1021/jp981899y

UV-Photoelectron, Electron Transmission, and Dissociative Electron Attachment Spectroscopies of Acetone Oximes Maurizio Dal Colle and Giuseppe DistefanoAlberto ModelliDerek Jones and Maurizio GuerraPaulo R. Olivato and Douglas da Silva Ribeiro pp 8037–8043 DOI: 10.1021/jp9819240

Atomization Energies of SO and SO2:  Basis Set Extrapolation Revisited Charles W. Bauschlicher, Jr.Alessandra Ricca pp 8044–8050 DOI: 10.1021/jp9819691

Chemical Shifts of the [N]Phenylenes and Related Compounds Jerome M. Schulman and Raymond L. DischHaijun Jiao and Paul von Ragué Schleyer pp 8051–8055 DOI: 10.1021/jp982271q

Vibrational Spectroscopic and ab Initio Studies on Conformations of the Chemical Species in a Reaction of Aqueous 2-(N,N-Dimethylamino)ethanol Solutions with Carbon Dioxide. Importance of Strong NH+···O Hydrogen Bonding Keiichi Ohno, Hisashi Matsumoto, Hiroshi Yoshida, and Hiroatsu MatsuuraToru IwakiTaiichiro Suda pp 8056–8062 DOI: 10.1021/jp982562z

Monte Carlo Simulation of Error Propagation in the Determination of Binding Constants from Rectangular Hyperbolae. 1. Ligand Concentration Range and Binding Constant Michael T. Bowser and David D. Y. Chen pp 8063–8071 DOI: 10.1021/jp9819947

Issue 42

On the Construction of Diabatic Bases Using Molecular Properties. Rigorous Results in the Vicinity of a Conical Intersection David R. Yarkony pp 8073–8077 DOI: 10.1021/jp982819t

Intrinsic Enhancement Factors of the Spin−Orbit Coupling Mechanism Polarization in the Duroquinone−N,N-Dimethylaniline Derivative Systems Shinya Sasaki, Yasuhiro Kobori, Kimio Akiyama, and Shozo Tero-Kubota pp 8078–8083 DOI: 10.1021/jp982076b

Brute Force Orientation and Alignment of Pyridazine Probed by Resonantly Enhanced Multiphoton Ionization Hongzhi Li, Karen J. Franks, Rebecca J. Hanson, and Wei Kong pp 8084–8090 DOI: 10.1021/jp981327d

Rotational Spectrum and Structure of the (OCS)2−CO2 Trimer Sean A. Peebles and Robert L. Kuczkowski pp 8091–8096 DOI: 10.1021/jp982540c Supporting Info

The Hydrogen Bond between Water and Aromatic Bases of Biological Interest:  Rotational Spectrum of Pyridazine−Water Walther Caminati, Paolo Moreschini, and Paolo G. Favero pp 8097–8100 DOI: 10.1021/jp9827328

Application of a General Rule to Induced Circular Dichroism of Naphthalene Derivatives Complexed with Cyclodextrins Masato Kodaka pp 8101–8103 DOI: 10.1021/jp983286r

Microcanonical Transition State Theory Rate Coefficients from Thermal Rate Constants via Inverse Laplace Transformation Prasana K. Venkatesh, Robert W. Carr, Morrel H. Cohen, and Anthony M. Dean pp 8104–8115 DOI: 10.1021/jp9813443

Laboratory and Theoretical Study of the Oxy Radicals in the OH- and Cl-Initiated Oxidation of Ethene John J. Orlando and Geoffrey S. TyndallMerete BildeCorinne FerronatoTimothy J. WallingtonLuc Vereecken and Jozef Peeters pp 8116–8123 DOI: 10.1021/jp981937d

Product Branching Ratios of the CH + NO Reaction A. Bergeat, T. Calvo, N. Daugey, J.-C. Loison, and G. Dorthe pp 8124–8130 DOI: 10.1021/jp9820929

Sequential Two (Blue) Photon Absorption by NO2 in the Presence of H2 as a Source of OH in Pulsed Photolysis Kinetic Studies:  Rate Constants for Reaction of OH with CH3NH2, (CH3)2NH, (CH3)3N, and C2H5NH2 at 295 K S. A. Carl and J. N. Crowley pp 8131–8141 DOI: 10.1021/jp9821937

A pH-Regulated Chemical Oscillator:  The Homogeneous System of Hydrogen Peroxide−Sulfite−Carbonate−Sulfuric Acid in a CSTR1 Glen A. FrerichsRichard C. Thompson pp 8142–8149 DOI: 10.1021/jp983070p

Theoretical Studies on the CH3CO + Cl Reaction:  Hydrogen Abstraction versus CO Displacement Raman Sumathi and Minh Tho Nguyen pp 8150–8156 DOI: 10.1021/jp981312f Supporting Info

Matrix-Isolation FT-IR Studies and ab Initio Calculations of Hydrogen-Bonded Complexes of Molecules Modeling Cytosine or Isocytosine Tautomers. 6. Experimental Observation of a Water-Induced Tautomeric Shift for 2-Hydroxypyrimidine and 5-Bromo-2-hydroxypyrimidine Johan Smets, Alain Destexhe, Ludwik Adamowicz, and Guido Maes pp 8157–8168 DOI: 10.1021/jp981815l Supporting Info

Importance of Different Multipole Interactions in Fast Reactions at Low Temperature Xiaofeng Tan, Feng Dong, and Xuechu Li pp 8169–8173 DOI: 10.1021/jp9819137

Density Functional Theory Calculations on Hydrogen-Bonded Tropolone−(H2O)2 Clusters Otilia Mó and Manuel Yáñez pp 8174–8181 DOI: 10.1021/jp981900t

Modeling of the Exchange Repulsion Energy Steve Brdarski and Gunnar Karlström pp 8182–8192 DOI: 10.1021/jp9819893

Vibrational Energy Redistribution in Polyatomic Liquids:  Ultrafast IR−Raman Spectroscopy of Acetonitrile John C. Deàk, Lawrence K. Iwaki, and Dana D. Dlott pp 8193–8201 DOI: 10.1021/jp9822743

Origin of the Transition State on the Free Energy Surface:  Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution Masataka Nagaoka and Naoto Okuyama-YoshidaTokio Yamabe pp 8202–8208 DOI: 10.1021/jp982534g

Heats of Formation of CF2, FCO, and CF2O David A. Dixon and David Feller pp 8209–8216 DOI: 10.1021/jp982655g

Issue 43

Anomalous Dielectric Relaxation of Aqueous Protein Solutions Nilashis NandiBiman Bagchi pp 8217–8221 DOI: 10.1021/jp983327j Supporting Info

Experimental and Theoretical Study of the XYO (X, Y = Cl, Br) Light-Induced Interconversion in Argon Matrix P. ChaquinM. E. AlikhaniM. Bahou, L. Schriver-Mazzuoli, and A. Schriver pp 8222–8229 DOI: 10.1021/jp980952f

Excited-State Proton Transfer from 4-Hydroxy-1-naphthalenesulfonate to Urea M. Than Htun, A. Suwaiyan, A. Baig, and Uwe K. A. Klein pp 8230–8235 DOI: 10.1021/jp981709j

Dividing Blobs, Chemical Flowers, and Patterned Islands in a Reaction−Diffusion System P. W. Davies, P. Blanchedeau, E. Dulos, and P. De Kepper pp 8236–8244 DOI: 10.1021/jp982034n

Hindered Rotation around a C−•PH Bond: A Single-Crystal EPR Study of the Diphenyldibenzobarrelenephosphinyl Radical Marcin Brynda, Théo Berclaz, Michel Geoffroy, and Geetha RamakrishnanGérald Bernardinelli pp 8245–8250 DOI: 10.1021/jp9816519 Supporting Info

Reactions of Laser-Ablated Niobium and Tantalum Atoms with Oxygen Molecules:  Infrared Spectra of Niobium and Tantalum Oxide Molecules, Anions, and Cations Mingfei Zhou and Lester Andrews pp 8251–8260 DOI: 10.1021/jp982212c

Dissociative Multiple Ionization following Valence, Br(3d), and Si(2p) Inner Shell Photoexcitation of SiBr4 in the Range of 30−133 eV Bong Hyun Boo, Zhaoyang Liu, Sang Yeon Lee, and Inosuke Koyano pp 8261–8267 DOI: 10.1021/jp982313a

Nuclear Dynamics of Benzene···(Ar)n Clusters Jaroslav Vacek and Pavel HobzaJoshua Jortner pp 8268–8278 DOI: 10.1021/jp971943u

Reactions of Laser-Ablated Molybdenum and Tungsten Atoms with Dioxygen. Resolved Infrared Spectra of Natural Molybdenum and Tungsten Isotopic Oxides in Argon Matrices William D. Bare, Philip F. Souter, and Lester Andrews pp 8279–8286 DOI: 10.1021/jp9826266

Infrared Photodissociation Spectra of Acrylonitrile Cluster Ions Masahiko Ichihashi, Yasuhiro Sadanaga, and Tamotsu Kondow pp 8287–8292 DOI: 10.1021/jp982663x

Gas-Phase Chemistry of Vanadium Oxide Cluster Cations. 1. Reactions with C2F6 and CH3CF3 R. C. Bell, K. A. Zemski, and A. W. Castleman Jr. pp 8293–8299 DOI: 10.1021/jp9827330

Isotopic Infrared Absorption Study of C5-, C7-, and C9- Carbon Cluster Anions in Ar Matrices Jan Szczepanski, Robert Hodyss, and Martin Vala pp 8300–8304 DOI: 10.1021/jp982963e

Ion−Molecule Chemistry of BF3 in Clusters:  Mass Spectrometric and ab Initio Computational Study of BnF3n-1+ David A. Hales, Pamela A. Haile, Michael P. Barker, and Heather L. Hunt pp 8305–8311 DOI: 10.1021/jp983226l

Electron Transfer in Symmetric Complexes:  Displaced Oscillators and [Fe(CN)6Pt(NH3)4Fe(CN)6]4- Spectra Margaret H. Hennessy, Ying Wu, Andrew B. Bocarsly, and Zoltán G. Soos pp 8312–8319 DOI: 10.1021/jp981181i

Aspects of Intervalence Charge Transfer in Cyanide-Bridged Systems:  Modulated Electric Field Assessment of Distances, Polarizability Changes, and Anticipated First Hyperpolarizability Characteristics Fredrick W. Vance, Laba Karki, James K. Reigle, Joseph T. Hupp, and Mark A. Ratner pp 8320–8324 DOI: 10.1021/jp981352j

Emission and Fluorescence Spectroscopy To Examine Shock-Induced Decomposition in Nitromethane Yuri A. Gruzdkov and Yogendra M. Gupta pp 8325–8332 DOI: 10.1021/jp981588n

Kinetic Investigation of the Reaction Sr(1S) + O2 + He in the Temperature Range from 303 to 968 K C. Vinckier and J. Helaers pp 8333–8338 DOI: 10.1021/jp981998b

Kinetic Studies on the Reactions of CF3 with O(3P) and H Atoms at High Temperatures Kazuo Takahashi, Yoshinobu Sekiuji, Yasuyuki Yamamori, and Tadaaki InomataKeiichi Yokoyama pp 8339–8348 DOI: 10.1021/jp9819994

Study of the OH- + CH2F2 Reaction by Selected Ion Flow Tube Experiments and ab Initio Calculations E. P. F. Lee, J. M. Dyke, and C. A. Mayhew pp 8349–8354 DOI: 10.1021/jp982224y

Amplitude Control of Chemical Waves in Catalytic Membranes. Asymmetric Wave Propagation between Zones Loaded with Different Catalyst Concentrations András Volford, Zoltán Noszticzius, Valentin Krinsky, Christophe Dupont, Attila Lázár, and Horst-Dieter Försterling pp 8355–8361 DOI: 10.1021/jp9824609

H2 Elimination Products from Neutral Zr + Alkene Reactions in the Gas Phase Ye Wen, Meredith Porembski, Tricia A. Ferrett, and James C. Weisshaar pp 8362–8368 DOI: 10.1021/jp9825617

Degenerate Lithium−Hydrogen Exchange Reactions:  An Alternative Mechanism for Metalation of CH4 in Gas Phase and Tetrahydrofuran Solution Elena L. CoitiñoEnio Ciuffarin, Franca M. Floris, and Jacopo Tomasi pp 8369–8376 DOI: 10.1021/jp981463i Supporting Info

Environmental Effects on Anion Polarizability:  Variation with Lattice Parameter and Coordination Number Patrick Jemmer and Patrick W. FowlerMark Wilson and Paul A. Madden pp 8377–8385 DOI: 10.1021/jp982029j

A Transferable Intermolecular Potential for Nitramine Crystals Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson pp 8386–8392 DOI: 10.1021/jp9820525 Supporting Info

Theoretical and Spectroscopic Study of Gaseous Monohydrogenated Toluene and 4-Methylpyridine Christine Lapouge and Dominique Cavagnat pp 8393–8403 DOI: 10.1021/jp9821230

On the Validity of the McConnell-I Model of Ferromagnetic Interactions:  The [2.2]Paracyclophane Example Mercè Deumal, Juan J. Novoa, Michael J. Bearpark, Paolo Celani, Massimo Olivucci, and Michael A. Robb pp 8404–8412 DOI: 10.1021/jp982252g Supporting Info

Vibrational Analysis of a Strongly Correlated System, Pentamethine Streptocyanine Dye, Based on Observed Infrared and Raman Spectra and Density Functional Calculations Kazuhiko Furuya and Yoshio InagakiHajime ToriiYukio FurukawaMitsuo Tasumi pp 8413–8421 DOI: 10.1021/jp9823502

Raman Intensities Induced by Electrostatic Intermolecular Interaction and Related Nonlinear Optical Properties of a Conjugated π-Electron System:  A Theoretical Study Hajime ToriiKazuhiko FuruyaMitsuo Tasumi pp 8422–8425 DOI: 10.1021/jp982351u

Ab Initio Hartree−Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer So Hirata and Suehiro Iwata pp 8426–8436 DOI: 10.1021/jp982383h

Comment on “IR Matrix Spectroscopy of Pentachlorocyclopentadienyl Cation C5Cl5+” H. Vanik, I. Novak, andD. Kid-emet pp 8437–8438 DOI: 10.1021/jp982597z

Issue 44

SIDNEY W. BENSON FESTSCHRIFT David M. Golden pp 8439–8441 DOI: 10.1021/jp9832488

Colleagues p 8442 DOI: 10.1021/jp983250z

Publications pp 8443–8456 DOI: 10.1021/jp9832490

XH42+ Dications and Search for XH43+ Trications (X = N, P, and As) Golam Rasul, G. K. Surya Prakash, and George A. Olah pp 8457–8459 DOI: 10.1021/jp980981q

Calculation of Standard Transformed Entropies of Formation of Biochemical Reactants and Group Contributions at Specified pH Robert A. Alberty pp 8460–8466 DOI: 10.1021/jp981003p

Influence of Bystander Substituents on the Rates of 1,2-H and 1,2-Ph Shifts in Singlet and Triplet Carbenes Amy E. Keating, Miguel A. Garcia-Garibay, and K. N. Houk pp 8467–8476 DOI: 10.1021/jp981135i

State-to-State Inelastic Scattering from S1 Glyoxal with the Rare Gas Series:  Uniform Rotational vs Changing Vibrational Channel Competition Samuel M. Clegg, Andrew B. Burrill, and Charles S. Parmenter pp 8477–8485 DOI: 10.1021/jp981138v

Kinetics and Mechanism of the Heterogeneous Decomposition of Nitric Oxide on Metal Oxides in the Presence of Hydrocarbons A. J. Colussi and V. T. Amorebieta pp 8486–8492 DOI: 10.1021/jp9812987

Kinetics of Silylene Insertion into N−H Bonds and the Mechanism and Kinetics of the Pyrolysis of Dimethylsilylamine H. E. O'Neal, M. A. Ring, J. G. Martin, and M. T. Navio pp 8493–8497 DOI: 10.1021/jp981436s

Kinetics and Mechanism of the Reaction of •NH2 with O2 in Aqueous Solutions B. Laszlo, Z. B. Alfassi, P. Neta, and R. E. Huie pp 8498–8504 DOI: 10.1021/jp981529+

Vibrational Deactivation of Highly Excited Hexafluorobenzene Jason R. Gascooke, Zeyad T. Alwahabi, Keith D. King, and Warren D. Lawrance pp 8505–8509 DOI: 10.1021/jp981620d

Rate Constants and Kinetic Isotope Effects in the Reactions of Atomic Chlorine with n-Butane and Simple Alkenes at Room Temperature J. Stutz, M. J. Ezell, A. A. Ezell, and B. J. Finlayson-Pitts pp 8510–8519 DOI: 10.1021/jp981659i

Refractive Indices of the Optically Nonlinear Organic Crystal (S)-3-Methyl-5-nitro-N-(1-phenylethyl)-2-pyridinamine S. Lochran, R. T. Bailey, F. R. Cruickshank, D. Pugh, J. N. Sherwood, and G. S. SimpsonJ. D. Wallis and P. J. Langley pp 8520–8525 DOI: 10.1021/jp981698u

Application of the Canonical Flexible Transition State Theory to CH3, CF3, and CCl3 Recombination Reactions Michèle Pesa, Michael J. Pilling, and Struan H. RobertsonDavid M. Wardlaw pp 8526–8536 DOI: 10.1021/jp981700h

Characterization of Smith's Nitrene and 1-Phenyl-3-(α-cyano)benzylidenetriazene with Theoretical, NMR, and Flash Photolytic Methods Richard E. Brown and G. David Mendenhall pp 8537–8540 DOI: 10.1021/jp981718s

Analytical Rate Expression for Association Reactions with Classical Rocking Motions:  Application to CH3 Recombination Philip D. Pacey pp 8541–8547 DOI: 10.1021/jp9817170

Role of the Model Dependent Translational Volume Scale in the Classical Theory of Nucleation H. ReissW. K. KegelJ. L. Katz pp 8548–8555 DOI: 10.1021/jp981771g

Reaction of O(3P) with ClONO2:  Rate Coefficients and Yield of NO3 Product Leah Goldfarb, Matthew H. Harwood, James B. Burkholder, and A. R. Ravishankara pp 8556–8563 DOI: 10.1021/jp9819386

Direct Gas-Phase Kinetic Studies of Silylene Addition Reactions:  SiH2 + C3H6, SiH2 + i-C4H8, and SiMe2 + C2H4. The Effects of Methyl Substitution on Strain Energies in Siliranes N. Al-Rubaiey, I. W. Carpenter, and R. WalshR. BecerraM. S. Gordon pp 8564–8572 DOI: 10.1021/jp981957f

IRAS Studies of NO2, N2O3, and N2O4 Adsorbed on Au(111) Surfaces and Reactions with Coadsorbed H2O Jiang Wang and Bruce E. Koel pp 8573–8579 DOI: 10.1021/jp982061d

Experiments and Simulation of Transport and Separation of Gas Mixtures in Carbon Molecular Sieve Membranes Mehran G. Sedigh, William J. Onstot, Lifang Xu, Wildon L. Peng, Theodore T. Tsotsis, and Muhammad Sahimi pp 8580–8589 DOI: 10.1021/jp982075j

Binding between Ground-State Aluminum Ions and Small Molecules: Al+·(H2/CH4/C2H2/C2H4/C2H6)n. Can Al+ Insert into H2? Paul R. Kemper, John Bushnell, and Michael T. BowersGregory I. Gellene pp 8590–8597 DOI: 10.1021/jp982090o

OH(OD) + CO: Measurements and an Optimized RRKM Fit D. M. Golden, G. P. Smith, and A. B. McEwenC.-L. Yu, B. Eiteneer, and M. FrenklachG. L. Vaghjiani and A. R. RavishankaraF. P. Tully pp 8598–8606 DOI: 10.1021/jp982110m Supporting Info

Thermodynamic Properties of Diatomic Molecules and Axial Hydrogen Rotors James C. Keck pp 8607–8613 DOI: 10.1021/jp982179u

Pyrolysis and Oxidation of Phenol K. Brezinsky, M. Pecullan, and I. Glassman pp 8614–8619 DOI: 10.1021/jp982177+

Kinetic Study for the Reactions of Chlorine Atoms with a Series of Hydrofluoroethers Kyriakos G. Kambanis, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 8620–8625 DOI: 10.1021/jp982277f

Kinetics of the Gas-Phase Reaction of BrNO2 with NO R. Bröske and F. Zabel pp 8626–8631 DOI: 10.1021/jp982812b

Issue 45

Photoelectron Spectroscopy of Doubly Charged Anions:  Intramolecular Coulomb Repulsion and Solvent Stabilization Chuan-Fan Ding, Xue-Bin Wang, and Lai-Sheng Wang pp 8633–8636 DOI: 10.1021/jp982698x

Exploring Insertion Reaction Dynamics:  A Case Study of S(1D) + D2 → SD + D Shih-Huang Lee and Kopin Liu pp 8637–8640 DOI: 10.1021/jp983220w

Pressure and Temperature Effects on the Hydrogen-Bond Structures of Liquid and Supercritical Fluid Methanol Shi Bai and Clement R. Yonker pp 8641–8647 DOI: 10.1021/jp981302e

Dynamics of the Ionization Processes of Benzene−H2O Clusters:  A Direct ab Initio Dynamics Study Hiroto Tachikawa and Manabu Igarashi pp 8648–8656 DOI: 10.1021/jp981464a

Molecular Mechanism for the Radiationless Deactivation of the Intramolecular Charge-Transfer Excited Singlet State of Aminofluorenones through Hydrogen Bonds with Alcohols Tomoyuki Yatsuhashi, Yuka Nakajima, Tetsuya Shimada, Hiroshi Tachibana, and Haruo Inoue pp 8657–8663 DOI: 10.1021/jp981975x

Photochemical Redox Reactions of Inner-Sphere Copper(II)-Dicarboxylate Complexes:  Effects of the Dicarboxylate Ligand Structure on Copper(I) Quantum Yields Lizhong Sun, Chien-Hou Wu, and Bruce C. Faust pp 8664–8672 DOI: 10.1021/jp982045g Supporting Info

Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics−Molecular Mechanics Simulations Iñaki Tuñón and Estanislao SillaClaude Millot, Marilia T. C. Martins-Costa, and Manuel F. Ruiz-López pp 8673–8678 DOI: 10.1021/jp982162b

Singlet−Singlet, Triplet−Triplet, and “Optically-Controlled” Energy Transfer in Polychromophores. Preliminary Models for a Molecular Scale Shift Register W. G. McGimpsey, W. N. Samaniego, L. Chen, and F. Wang pp 8679–8689 DOI: 10.1021/jp9821782

Effect of Ligand Deuteration on the Decay of Eu3+(5D0) in Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III) Todd C. Schwendemann, Paul S. May, and Mary T. BerryYuqing Hou and Cal Y. Meyers pp 8690–8694 DOI: 10.1021/jp982180t

Rotational State Resolved Differential Cross Sections for the Reaction F + D2 → DF + D at Collision Energies 140−240 meV M. Faubel, B. Martínez−Haya, L. Y. Rusin, U. Tappe, and J. P. ToenniesF. J. Aoiz and L. Bañares pp 8695–8707 DOI: 10.1021/jp982488k

Classical Trajectory Study of the Cis−Trans Isomerization and F−O Dissociation of FONO Angeles Peña-Gallego, Emilio Martínez-Núñez, and Saulo A. Vázquez pp 8708–8715 DOI: 10.1021/jp982532w

Photoinduced Electron Transfer from N,N-Dimethylaniline to Pyrrolidinofullerenes (C60(C3H6N)R):  Emphasized Substituent Effects with Solvent Polarity Change Chuping Luo, Mamoru Fujitsuka, Chun-Hui Huang, and Osamu Ito pp 8716–8721 DOI: 10.1021/jp982524f

Molecular Dynamics Investigation of the Nucleation Barrier and Prefactor in the Freezing of (NaCl)108 Clusters Lawrence S. Bartell and Jinfan Huang pp 8722–8726 DOI: 10.1021/jp982589i

Methyl Internal Rotation of Photoexcited Chlorotoluene Molecules Hiroshi Kojima, Kosaku Sakeda, Tadashi Suzuki, and Teijiro Ichimura pp 8727–8733 DOI: 10.1021/jp9814350

Raman Spectroscopic Studies of THF Clathrate Hydrate C. A. Tulk, D. D. Klug, and J. A. Ripmeester pp 8734–8739 DOI: 10.1021/jp981497q

Fast Time-Resolved Magnetic Optical Rotatory Dispersion Measurements. 1. Mueller Analysis of Optical and Photoselection-Induced Artifacts Raymond M. Esquerra, Robert A. Goldbeck, Daniel B. Kim-Shapiro, and David. S. Kliger pp 8740–8748 DOI: 10.1021/jp981693x

Fast Time-Resolved Magnetic Optical Rotatory Dispersion Measurements. 2. Confirmation of Mueller Analysis and Application to Myoglobin Ligand Photolysis Raymond M. Esquerra, Robert A. Goldbeck, Daniel B. Kim-Shapiro, and David. S. Kliger pp 8749–8758 DOI: 10.1021/jp981694p

Photochemical Insertion Reaction of Hg in SiH4/SiD4 in Low-Temperature N2, Ar, and Kr Matrixes. Formation of Radicals in Kr N. Legay-Sommaire and F. Legay pp 8759–8765 DOI: 10.1021/jp9821533

NMR Chemical Shifts. 1. The Role of Relative Atomic Orbital Phase in Determining the Sign of the Paramagnetic Terms:  ClF, CH3F, CH3NH3+, FNH3+, and HCCF Kenneth B. Wiberg, Jack D. Hammer, Kurt W. Zilm, James R. Cheeseman, and Todd A. Keith pp 8766–8773 DOI: 10.1021/jp982214x Supporting Info

An Experimental Study of the Gas-Phase Bond Energies and Structures of [c-C4H8Sc-SC4H8]+, [c-C5H10Sc-SC4H8]+, and [c-C5H10Sc-SC5H10]+ and of Reactions of [c-C4H8S]+ and [c-C5H10S]+ Andreas J. Illies pp 8774–8778 DOI: 10.1021/jp982197b

Alkali Metal Oxides, Peroxides, and Superoxides:  A Multinuclear MAS NMR Study Thomas R. Krawietz, David K. Murray, and James F. Haw pp 8779–8785 DOI: 10.1021/jp9823190

Conformational Dependence of Intramolecular Vibrational Energy Redistribution in the Ethylenic=CH2 Stretch Fundamental of Allyl Fluoride David A. McWhorter and Brooks H. Pate pp 8786–8794 DOI: 10.1021/jp982609g

Elucidating Intramolecular Vibrational Coupling Mechanisms by Microwave Spectroscopy of Single Vibrationally Mixed Quantum States:  Coriolis and Conformer Interactions in Allyl Fluoride David A. McWhorter and Brooks H. Pate pp 8795–8803 DOI: 10.1021/jp982610f

Gas-Phase Reactions of Nickel and Nickel-Rich Oxide Cluster Anions with Nitric Oxide. 2. The Addition of Nitric Oxide, Oxidation of Nickel Clusters, and the Formation of Nitrogen Oxide Anions W. D. Vann, R. L. Wagner, and A. W. Castleman, Jr. pp 8804–8811 DOI: 10.1021/jp982673y

Volume Change Associated with Large Photoinduced Dipole Formation in a Rigid Donor−Acceptor Compound:  New Approach to Optoacoustic Volume Determination Bas Wegewijs, Michael N. Paddon-Row, and Silvia E. Braslavsky pp 8812–8818 DOI: 10.1021/jp982751h

Application of the Modified Additivity Rule to the Calculation of Electron-Impact Ionization Cross Sections of Complex Molecules H. Deutsch, K. Becker, R. Basner, M. Schmidt, and T. D. Märk pp 8819–8826 DOI: 10.1021/jp9827577

Photodissociation of I2-(OCS)n Cluster Ions:  Structural Implications S. Nandi, A. Sanov, N. Delaney, J. Faeder, R. Parson, and W. C. Lineberger pp 8827–8835 DOI: 10.1021/jp982794y Supporting Info

Infrared Laser Spectrum and Structure of Phosphoryl Chloride (ClPO) Formed at Ambient Temperature in the Gas Phase I. S. Bell, P. A. Hamilton, and P. B. Davies pp 8836–8840 DOI: 10.1021/jp983124v

Laser-Assisted Reactivity of Triethylgallium or Trimethylgallium with Ammonia in Constrained Pulsed Nozzle Expansions Alexander Demchuk, John Porter, and Brent Koplitz pp 8841–8846 DOI: 10.1021/jp983131j

Rapid Evaporative Cooling Suppresses Fragmentation in Mass Spectrometry:  Synthesis of “Unprotonated” Water Cluster Ions Rienk T. Jongma, Yuhui Huang, Shiming Shi, and Alec M. Wodtke pp 8847–8854 DOI: 10.1021/jp983366v

Assessing the Contribution of the Lowest Triplet State to the Near-UV Absorption Spectrum of HOCl Rhett James Barnes and Amitabha SinhaHope A. Michelsen pp 8855–8859 DOI: 10.1021/jp9835869

Temperatures of the Maximum Reaction Rate and Their Relation to the Equilibrium Temperatures Erik Sauar and Erik Ydstie pp 8860–8864 DOI: 10.1021/jp9801469

Temperature Dependence of Radiative Association Rates Victor Ryzhov, Yu-Chuan Yang, Stephen J. Klippenstein, and Robert C. Dunbar pp 8865–8870 DOI: 10.1021/jp9814092

Experimental and Theoretical Studies of the Proton-Hopping Reaction of 7-Hydroxyquinoline in Viscous Hydroxylic Media I. García-Ochoa, P. B. Bisht, F. Sánchez, E. Martinez-Atáz, L. Santos, H. B. Tripathi, and A. Douhal pp 8871–8880 DOI: 10.1021/jp981489+

Rate Constants and Product Branching Fractions for the Reactions of H3O+ and NO+ with C2−C12 Alkanes Susan T. Arnold, A. A. Viggiano, and Robert A. Morris pp 8881–8887 DOI: 10.1021/jp9815457

High-Pressure Sonoelectrochemistry in Aqueous Solution: Soft Cavitation under CO2 Darío L. Goldfarb, Horacio R. Corti, Frank Marken, and Richard G. Compton pp 8888–8893 DOI: 10.1021/jp9815964

Femtosecond Double Proton-Transfer Dynamics in [2,2‘-Bipyridyl]-3,3‘-diol in Sol−Gel Glasses P. Prosposito, D. Marks, H. Zhang, and M. Glasbeek pp 8894–8902 DOI: 10.1021/jp981830q

Determination of the Hydroxy Nitrate Yields from the Reaction of C2−C6 Alkenes with OH in the Presence of NO Jason M. O'Brien, Eva Czuba, Donald R. Hastie, Joseph. S. Francisco, and Paul B. Shepson pp 8903–8908 DOI: 10.1021/jp982320z

Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface Revisited H. Szichman, M. Baer, and A. J. C. Varandas pp 8909–8912 DOI: 10.1021/jp982436v

Kinetics and Mechanism of the Reactions of 2,3-Butadione with F and Cl Atoms, UV Absorption Spectra of CH3C(O)C(O)CH2· and CH3C(O)C(O)CH2O2· Radicals, and Atmospheric Fate of CH3C(O)C(O)CH2O· Radicals L. K. Christensen, J. Sehested, and O. J. NielsenT. J. Wallington, A. Guschin, and M. D. Hurley pp 8913–8923 DOI: 10.1021/jp982431y

A New Optical Technique to Study Aerosol Phase Transitions:  The Nucleation of Ice from H2SO4 Aerosols Thomas Koop, Huey P. Ng, Luisa T. Molina, and Mario J. Molina pp 8924–8931 DOI: 10.1021/jp9828078

Thermochemistry and Kinetics of the Reaction of 1-Methylallyl Radicals with Molecular Oxygen Vadim D. Knyazev and Irene R. Slagle pp 8932–8940 DOI: 10.1021/jp982923a Supporting Info

Density Functional Investigation of Various States of the Molecules TcC, TcC2, ScC2, and YC2 P. Jackson, G. E. Gadd, D. W. Mackey, H. van der Wall, and G. D. Willett pp 8941–8945 DOI: 10.1021/jp980315p

Binding of Na+, Mg+, and Al+ to the π Faces of Naphthalene and Indole:  Ab Initio Mapping Study Robert C. Dunbar pp 8946–8952 DOI: 10.1021/jp981371t

Modern Molecular Mechanics and ab Initio Calculations on Benzylic and Cyclic Delocalized Cations Bernd Reindl, Timothy Clark, and Paul v. R. Schleyer pp 8953–8963 DOI: 10.1021/jp981406p Supporting Info

Ab Initio Study of Energetics of X−H···π (X = N, O, and C) Interactions Involving a Heteroaromatic Ring Uttamkumar Samanta, Pinak Chakrabarti, and Jayaraman Chandrasekhar pp 8964–8969 DOI: 10.1021/jp981501y Supporting Info

Polarizabilities of the First Excited (a1Δg) and Ground (X3 ) States of Molecular Oxygen Tina D. Poulsen and Peter R. OgilbyKurt V. Mikkelsen pp 8970–8973 DOI: 10.1021/jp981925s

Density Functional Studies of the n·aσ Charge-Transfer Complex between Sulfur Dioxide and Chlorine Monofluoride America Garcia, Jose M. Elorza, and Jesus M. Ugalde pp 8974–8978 DOI: 10.1021/jp981988a

Electronic Spectra of Phenylcyclopropane and Cumene Cation Radicals:  Interplay of Experiment and Theory J. P. Dinnocenzo, M. Merchán, B. O. Roos, S. Shaik, and H. Zuilhof pp 8979–8987 DOI: 10.1021/jp9820673

Sharing Analysis of the Behavior of Electrons in Some Simple Molecules Robert L. Fulton and Pablo Perhacs pp 8988–9000 DOI: 10.1021/jp982121f

Sharing of Electrons in Molecules:  Characterization of Hydrogen Bonds Robert L. Fulton and Pablo Perhacs pp 9001–9020 DOI: 10.1021/jp9821228

Nitrile N-Selenide (RC=C=Se) Neutrals and Radical Cations by Selenation of Nitriles and Isonitriles:  Tandem Mass Spectrometry and ab Initio Studies Pascal Gerbaux, Robert Flammang, Eva H. Mørkved, Ming Wah Wong, and Curt Wentrup pp 9021–9030 DOI: 10.1021/jp9824454

Systematic Errors in ab Initio Bond Dissociation Energies Karl K. Irikura pp 9031–9039 DOI: 10.1021/jp9825359 Supporting Info

Spectroscopy and Thermodynamics of NaO+(X3Σ-):  Relevance to Atmospheric Chemistry Pavel Soldán, Edmond P. F. Lee, and Timothy G. Wright pp 9040–9046 DOI: 10.1021/jp982750p

Electronic States of In3Sb2, In2Sb3, and Their Positive Ions Ping Yi Feng and K. Balasubramanian pp 9047–9055 DOI: 10.1021/jp982730n

Computational Investigations of Iodine Oxides Ashutosh Misra and Paul Marshall pp 9056–9060 DOI: 10.1021/jp982708u

Reactions of Laser-Ablated Niobium, Tantalum, and Rhenium Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations of the Metal Nitride and Dinitride Molecules Mingfei Zhou and Lester Andrews pp 9061–9071 DOI: 10.1021/jp982814w

Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of the Didehydronaphthalenes Robert R. Squires and Christopher J. Cramer pp 9072–9081 DOI: 10.1021/jp983449b Supporting Info

Interpretation of Reaction and Activation Volumes in Solution Reinhard Schmidt pp 9082–9086 DOI: 10.1021/jp982276n

Diffusion of Disubstituted Aromatic Compounds in Ethanol T. C. Chan, Nong Chen, and J. G. Lu pp 9087–9090 DOI: 10.1021/jp982615c

Radical Generation upon γ-Irradiation of Two Amorphous and Two Crystalline Forms of Water at 77 K Janusz Bednarek, Andrzej Plonka, Andreas Hallbrucker, and Erwin Mayer pp 9091–9094 DOI: 10.1021/jp9826571

Photooxidation of a Conjugated Diene by an Exciplex Mechanism:  Amplification via Radical Chain Reactions in the Perylene Diimide-Photosensitized Oxidation of α-Terpinene Liaohai Chen, Lucian A. Lucia, E. R. Gaillard, and David G. WhittenH. IcilS. Icli pp 9095–9098 DOI: 10.1021/jp983346t

Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion Joseph Ivanic and Klaus Ruedenberg pp 9099–9100 DOI: 10.1021/jp9833350

Issue 46

Independent Determination of Supercollision Energy Loss Magnitudes and Rates in Highly Vibrationally Excited Pyrazine with Evib = 36000−41000 cm-1 Mark C. Wall, Andrew S. Lemoff, and Amy S. Mullin pp 9101–9105 DOI: 10.1021/jp9819801

Electronic Absorption Spectra of BC, BC-, BC2, and B in Neon Matrices Muriel Wyss, Michel Grutter, and John P. Maier pp 9106–9108 DOI: 10.1021/jp9830530

Fluorescence Blinking and Photobleaching of Single Terrylenediimide Molecules Studied with a Confocal Microscope W. Göhde, Jr., U. C. Fischer, and H. FuchsJ. Tittel, Th. Basché, and Ch. BräuchleA. Herrmann and K. Müllen pp 9109–9116 DOI: 10.1021/jp981897d

Resolution Enhancement and Band Assignments for the First Overtone of OH Stretching Modes of Butanols by Two-Dimensional Near-Infrared Correlation Spectroscopy. 2. Thermal Dynamics of Hydrogen Bonding in n- and tert-Butyl Alcohol in the Pure Liquid States Mirosław A. CzarneckiHisashi Maeda and Yukihiro OzakiMasao SuzukiMakio Iwahashi pp 9117–9123 DOI: 10.1021/jp9823704

Molecular Beam Infrared Spectrum of Nitromethane in the Region of the First C−H Stretching Overtone M. Halonen and L. HalonenA. Callegari and K. K. Lehmann pp 9124–9128 DOI: 10.1021/jp982372o

Photoelectron Spectroscopy and Electronic Structure of ScOn- (n = 1−4) and YOn- (n = 1−5):  Strong Electron Correlation Effects in ScO-and YO- Hongbin Wu and Lai-Sheng Wang pp 9129–9135 DOI: 10.1021/jp982588q

Convective Chemical Fronts in the 1,4-Cyclohexanedione−Bromate−Sulfuric Acid−Ferroin System Andrea Komlósi, István Péter Nagy, and György BazsaJohn A. Pojman pp 9136–9141 DOI: 10.1021/jp981557s

Photochemistry of Methylglyoxal in the Vapor Phase Stephan Koch and Geert K. Moortgat pp 9142–9153 DOI: 10.1021/jp981915r

Droplet Dynamics Changes in Electrostatic Sprays of Methanol−Water Mixtures Zohra Olumee, John H. Callahan, and Akos Vertes pp 9154–9160 DOI: 10.1021/jp982027z

Photoisomerization of a Capped Azobenzene in Solution Probed by Ultrafast Time-Resolved Electronic Absorption Spectroscopy Igor K. Lednev, Tian-Qing Ye, Laurence C. Abbott, Ronald E. Hester, and John N. Moore pp 9161–9166 DOI: 10.1021/jp982368c

Nonharmonic Degrees of Freedom:  Densities of States and Thermodynamic Functions Vadim D. KnyazevWing Tsang pp 9167–9176 DOI: 10.1021/jp982418d

Pulsed Sonochemistry Catherine Dekerckheer, Kristin Bartik, Jean-Paul Lecomte, and Jacques Reisse pp 9177–9182 DOI: 10.1021/jp982489c

Gas-Phase Basicities of Acid Anhydrides G. BouchouxJ.-F. Gal and P. C. MariaJ. E. Szulejko and T. B. McMahonJ. Tortajada and A. LunaM. Yàñez and O. Mó pp 9183–9192 DOI: 10.1021/jp982877e

Direct Measurement of Surface Residence Times:  Nitryl Chloride and Chlorine Nitrate on Alkali Halides at Room Temperature Thomas G. Koch and Michel J. Rossi pp 9193–9201 DOI: 10.1021/jp982539d

Pyrolysis and Isomerization of Quadricyclane, Norbornadiene, and Toluene Zhi Li and Scott L. Anderson pp 9202–9212 DOI: 10.1021/jp9829905

Fluorescence of Pyrenyl and Carbazolyl Derivatives in Liquid Solution and Solid Film Brooke M. Conger, Dimitris Katsis, John C. Mastrangelo, and Shaw H. Chen pp 9213–9218 DOI: 10.1021/jp983020k

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 1. Reaction of Methanol with Fluorine Atoms Jerzy T. Jodkowski, Marie-Thérèse Rayez, and Jean-Claude RayezTibor Bérces and Sándor Dóbé pp 9219–9229 DOI: 10.1021/jp980845l Supporting Info

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 2. Reaction of Methanol with Chlorine and Bromine Atoms Jerzy T. Jodkowski, Marie-Thérèse Rayez, and Jean-Claude RayezTibor Bérces and Sándor Dóbé pp 9230–9243 DOI: 10.1021/jp980846d Supporting Info

On the Topology of the Electron Charge Density at the Bond Critical Point of the Electron-Pair Bond Luis Rincón and Rafael Almeida pp 9244–9254 DOI: 10.1021/jp981523k

Complete Basis Set ab Initio Study of the CH Insertion Reaction with Water, Ammonia, and Hydrogen Fluoride Branko S. Jursic pp 9255–9260 DOI: 10.1021/jp981587v

Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation Xin Huai Zhang and Yuan Ping FengZi Jie Hou pp 9261–9266 DOI: 10.1021/jp981674n

Ab Initio Calculations of the Reactions of Hydrogen with Methanol:  A Comparison of the Role of Bond Distortions and Pauli Repulsions on the Intrinsic Barriers for Chemical Reactions Paul Blowers, Laura Ford, and Rich Masel pp 9267–9277 DOI: 10.1021/jp982056+ Supporting Info

Charge-Transfer Complexes between Dihalogen Compounds and Electron Donors Ibon Alkorta, Isabel Rozas, and José Elguero pp 9278–9285 DOI: 10.1021/jp982251o

Ab Initio Studies on Cyanoacetylene Oligomers:  Rings and Chains versus Stacked Clusters Alfred Karpfen pp 9286–9296 DOI: 10.1021/jp982558n

The C4H6•+ Potential Energy Surface. 2. The Reaction of Ethylene Radical Cation with Acetylene Vojtěch Hrouda, Petr Čársky, Marek Ingr, and Zdenek ChvalG. Narahari Sastry and Thomas Bally pp 9297–9307 DOI: 10.1021/jp982590h Supporting Info

Charge-Transfer Quenching of Singlet Oxygen O2(1Δg) by Amines and Aromatic Hydrocarbons Alexander P. Darmanyan, William S. Jenks, and Pierre Jardon p 9308 DOI: 10.1021/jp983710o

The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster Ion Solvation Data Michael D. Tissandier, Kenneth A. Cowen, Wan Yong Feng, Ellen Gundlach, Michael H. Cohen, Alan D. Earhart, Thomas R. Tuttle, Jr., and James V. Coe p 9308 DOI: 10.1021/jp983807a

Issue 47

Raphael David Levine   pp 9309–9311 DOI: 10.1021/jp982472u

Collaborators p 9312 DOI: 10.1021/jp982477r

List of Publications pp 9313–9326 DOI: 10.1021/jp982476z

State-Selective Angular and Velocity Distributions of Associatively Desorbing CuF Molecules Determined by CCD Imaging X. Li, Th. Wach, J. Wanner, and K. L. Kompa pp 9327–9333 DOI: 10.1021/jp980794s

Electronic Relaxation and Ground-State Dynamics of 1,3-Cyclohexadiene and cis-Hexatriene in Ethanol Stefan Lochbrunner, Werner Fuss, Wolfram E. Schmid, and Karl-Ludwig Kompa pp 9334–9344 DOI: 10.1021/jp9809179

Vibrational Predissociation Rates and Final State Distributions for He−ICl and He−I2 Using a Computationally Simple Method Jeonghee Seong and Hosung SunMark A. Ratner and George C. SchatzR. B. Gerber pp 9345–9352 DOI: 10.1021/jp9812132

Transition Spectra in the Vibrational Quasicontinuum of Polyatomic Molecules:  Raman Spectra of Highly Excited SF6 Molecules A. L. Malinovsky, I. Yu. Petrova, E. A. Ryabov, A. A. Makarov, and V. S. Letokhov pp 9353–9359 DOI: 10.1021/jp981232b

Semigroup Representations, Site Couplings, and Relaxation in Quantum Systems William B. Davis, Michael R. Wasielewski, Ronnie Kosloff, and Mark A. Ratner pp 9360–9366 DOI: 10.1021/jp9813544

Multilevel Vibrational−Vibrational (V−V) Energy Transfer from CO(v) to O2 and CO2 Baoshan Wang and Yueshu GuFanao Kong pp 9367–9371 DOI: 10.1021/jp9813793

“Direct” Calculation of Thermal Rate Constants for the F + H2 → HF + F Reaction Haobin Wang, Ward H. Thompson, and William H. Miller pp 9372–9379 DOI: 10.1021/jp981461y

Energy Dissipation in Nonlinear Systems Coupled to a Bath:  On the Use of Perturbative Maps Eran Rabani and B. J. Berne pp 9380–9389 DOI: 10.1021/jp9814653

Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms E. Bodo, S. Kumar, and F. A. GianturcoA. Famulari, M. Raimondi, and M. Sironi pp 9390–9398 DOI: 10.1021/jp981462q

Symplectic Integration of Classical Trajectories:  A Case Study Ch. Schlier and A. Seiter pp 9399–9404 DOI: 10.1021/jp981664m

Theoretical Evidence for Delocalized Inequivalent Core Holes N. V. Dobrodey and L. S. CederbaumF. Tarantelli pp 9405–9409 DOI: 10.1021/jp9816622

Reactive Scattering from Brute Force Oriented Molecules:  K + IR → KI + R (R = i-C3H7 and t-C4H9) H. J. Loesch and J. Möller pp 9410–9419 DOI: 10.1021/jp9818129

Cluster Impact Chemistry Wolfgang Christen and Uzi Even pp 9420–9426 DOI: 10.1021/jp981874z

Analytic and Algebraic Evaluation of Franck−Condon Overlap Integrals F. Iachello and M. Ibrahim pp 9427–9432 DOI: 10.1021/jp981911m

Stimulated Emission Pumping Spectra and Intramolecular Vibrational Dynamics of DFCO(S0) from 9000 to 20 000 cm-1 Jason C. Crane, Hakhyun Nam, Horst Clauberg, Harry P. Beal, Ilia J. Kalinovski, Richard G. Shu, and C. Bradley Moore pp 9433–9444 DOI: 10.1021/jp981917b

Quantum Reaction Dynamics of Heavy−Light−Heavy Systems:  Reduction of the Number of Potential Curves and Transitions at Avoided Crossings Katsuyuki Nobusada, Oleg I. Tolstikhin, and Hiroki Nakamura pp 9445–9453 DOI: 10.1021/jp981920v

Secular Dynamics in Intramolecular Vibrational Energy Redistribution and Secular Increase of Relative Entropy Kiyohiko Someda and Sotaro Fuchigami pp 9454–9463 DOI: 10.1021/jp981919w

Comparison of Complex Potentials:  Absorption Width and Robustness† J. P. Palao and J. G. Muga pp 9464–9469 DOI: 10.1021/jp981943+

Track Membrane Mediated Electrostatic Introduction of Cluster Ions into TOF Mass Spectrometer Alexander A. Balakin, Vladimir V. Gridin, and Israel Schechter pp 9470–9475 DOI: 10.1021/jp981942h

Channel Interference in Optical Collisions of Cold Atom Beams Vladimir A. Yurovsky and Abraham Ben-Reuven pp 9476–9481 DOI: 10.1021/jp9819902

Laser-Induced Fluorescence Studies of Excited Sr Reactions. 1. Sr(3P1) + HF J. M. Teule, J. Mes, J. Bulthuis, M. H. M. Janssen, and S. Stolte pp 9482–9488 DOI: 10.1021/jp981993e

A New Application of the Interaction Picture To Calculate Reactive Scattering Matrix Elements Michael J. MacLachlan and David E. Weeks pp 9489–9493 DOI: 10.1021/jp981991u

Application of the Time-Independent Wave Packet Reactant−Product Decoupling Method to the (J = 0) Li + HF Reaction Stuart C. Althorpe and Donald J. KouriDavid K. Hoffman pp 9494–9499 DOI: 10.1021/jp981992m

Solvent Effects on Electronic Spectra at Liquid Interfaces. A Continuum Electrostatic Model Ilan Benjamin pp 9500–9506 DOI: 10.1021/jp982058u

Decay Dynamics of the Predissociating High Rydberg States of NO F. RemacleMarc J. J. Vrakking pp 9507–9517 DOI: 10.1021/jp982053x

Finite Size Scaling in Quantum Mechanics Pablo Serra, Juan Pablo Neirotti, and Sabre Kais pp 9518–9522 DOI: 10.1021/jp9820572

Ultrafast X-ray Diffraction Theory Jianshu Cao and Kent R. Wilson pp 9523–9530 DOI: 10.1021/jp982054p

A Theoretical Study of the Interaction of Ammonia with Silicon Trimer Lyn Ratcliff and Thomas Holme pp 9531–9536 DOI: 10.1021/jp982089p

Translational Energy Effects in the Ca*(1D2) + HBr → CaBr*(A,B) Reaction. Experimental Evidence of Synchronization between Electron Transfer and Rearrangement of the Intermediate Complex Miguel De Castro, Roberto Candori, Fernando Pirani, Vincenzo Aquilanti, Macarena Garay, and Angel González Ureña pp 9537–9541 DOI: 10.1021/jp982085k

Dynamical Symmetries of Schroedinger Equations and Geometrical Symmetries of Classical Total Energy Surfaces Carl Wulfman pp 9542–9548 DOI: 10.1021/jp982084s

Nature of the Three-Electron Bond in H2SSH2+  F. Matthias Bickelhaupt, Axel Diefenbach, Sam P. de Visser, Leo J. de Koning, and Nico M. M. Nibbering pp 9549–9553 DOI: 10.1021/jp9820830

Disorder Effects in Dimerized Bridged Molecular Systems Ewa Gudowska-Nowak, Gábor Papp, and Jürgen Brickmann pp 9554–9558 DOI: 10.1021/jp9820828

An Experimental Study of the Dynamics of the Reaction H + CO2 → OH(v‘, j‘, f) + CO:  Product State-Resolved Differential Cross Sections and Translational Energy Release Distributions M. Brouard, D. W. Hughes, K. S. Kalogerakis, and J. P. Simons pp 9559–9564 DOI: 10.1021/jp982148z

Diatomic Potential Functions Derived from Accurate Fits to Vibrational Energy Levels Using Algebraic Theory Ian L. Cooper pp 9565–9569 DOI: 10.1021/jp982149r

A Uniform Theory of Preparation, Dissociation, and Product Formation in the Decay of Overlapping Resonances Moshe Shapiro pp 9570–9576 DOI: 10.1021/jp982182d

Spectral Autocorrelation Function in Weakly Open Chaotic Systems:  Indirect Photodissociation of Molecules Y. Alhassid and Yan V. Fyodorov pp 9577–9580 DOI: 10.1021/jp9821836

Energy Redistribution in I2-(CO2)n Collision on Silicon Surface Hisato Yasumatsu, Shin'ichi Koizumi, Akira Terasaki, and Tamotsu Kondow pp 9581–9585 DOI: 10.1021/jp982234z

A Statistical Thermodynamic Model for Cross-Bridge Mediated Condensation of Vesicles Itzhak Farbman-Yogev, Yardena Bohbot-Raviv, and Avinoam Ben-Shaul pp 9586–9592 DOI: 10.1021/jp9823300

Vibrational and Translational Energy Effects in the Reaction of Ammonia Ions with Water Molecules Michael A. Everest, John C. Poutsma, and Richard N. Zare pp 9593–9598 DOI: 10.1021/jp982332k

Solvatochromism of β-Naphthol Kyril M. Solntsev and Dan HuppertNoam Agmon pp 9599–9606 DOI: 10.1021/jp982333c

Electronic Energy Funnels in Cis−Trans Photoisomerization of Retinal Protonated Schiff Base M. Ben-Nun and Todd J. Martínez pp 9607–9617 DOI: 10.1021/jp9823289

C5H5 on a Pt(111) Surface:  Electronic Structure and Bonding Graciela Brizuela and Roald Hoffmann pp 9618–9624 DOI: 10.1021/jp9823291

Methyl Group Rotational Dynamics in o-, m-, and p-Xylene Cations from Pulsed Field Ionization Zero-Kinetic-Energy Spectroscopy Andrew Held, Heinrich L. Selzle, and Edward W. Schlag pp 9625–9630 DOI: 10.1021/jp982353e

New Potential Energy Function for Four-Atom Reactions. Application to OH + H2 Guillermo Ochoa de Aspuru and David C. Clary pp 9631–9637 DOI: 10.1021/jp982433i

Stereodynamics from the Stereodirected Representation of the Exact Quantum S Matrix:  The Li + HF → LiF + H Reaction J. M. Alvariño, V. Aquilanti, S. Cavalli, S. Crocchianti, A. Laganà, and T. Martinez pp 9638–9644 DOI: 10.1021/jp982434a

The “Hydrogen-Subway” - A Tunneling Approach to Intramolecular Hydrogen Transfer Reactions Controlled by Ultrashort Laser Pulses N. Došlić, O. Kühn, J. Manz, and K. Sundermann pp 9645–9650 DOI: 10.1021/jp982470+

Four-Wave Mixing with Short Temporally Nonoverlapping Pulses A. D. Wilson-Gordon and H. Friedmann pp 9651–9654 DOI: 10.1021/jp982469a

Multielectron Ionization of Large Rare Gas Clusters Isidore Last and Joshua Jortner pp 9655–9659 DOI: 10.1021/jp9825821

Angular Distributions of Products in the Photodissociation of Diatomic Molecules James L. Kinsey and Bruce R. Johnson pp 9660–9665 DOI: 10.1021/jp9826219

Zero Kinetic Energy Photofragment Spectroscopy:  The Threshold Dissociation of NO2 J. A. Mueller, S. A. Rogers, and Paul L. Houston pp 9666–9673 DOI: 10.1021/jp982634m

Issue 48

Effect of Silyl Substitution on the Frontier Orbitals of Diimines Alberto Modelli and Francesco ScagnolariDerek JonesGiuseppe Distefano pp 9675–9678 DOI: 10.1021/jp983378g

Intramolecular Energy Transfer in Fullerene Pyrazine Dyads Dirk M. GuldiG. Torres-Garcia and J. Mattay pp 9679–9685 DOI: 10.1021/jp9818885

Vibrational Relaxation Dynamics of trans-Stilbene in the Lowest Excited Singlet State. Pump and Probe Wavelength Dependencies of the Picosecond Time-Resolved Anti-Stokes Raman Spectrum Takakazu Nakabayashi, Hiromi Okamoto, and Mitsuo Tasumi pp 9686–9695 DOI: 10.1021/jp982287g

Controlling the Orientation of Hexapole-Selected Hydroxyl (OH) Radicals Toby D. Hain and Thomas J. Curtiss pp 9696–9701 DOI: 10.1021/jp9823906

Periodicity and Chaos in Chemiluminescence:  The Ruthenium-Catalyzed Belousov−Zhabotinsky Reaction K.-P. Zeyer and F. W. Schneider pp 9702–9709 DOI: 10.1021/jp982454c

Excited-State Proton Transfer of 1-Naphthol in Micelles Debabrata Mandal, Samir Kumar Pal, and Kankan Bhattacharyya pp 9710–9714 DOI: 10.1021/jp982483n

Infrared Chemiluminescence Study of the Reactions of Hydroxyl Radicals with Formaldehyde and Formyl Radicals with H, OH, NO, and NO2 N. I. ButkovskayaD. W. Setser pp 9715–9728 DOI: 10.1021/jp982810r

Relaxation Dynamics of Inhomogeneous Spectral Width in Binary Solvents Studied by Transient Hole-Burning Spectroscopy Katsura NishiyamaTadashi Okada pp 9729–9733 DOI: 10.1021/jp983025h

Femtosecond Time-Resolved CARS Spectroscopy on Binary Gas-Phase Mixtures:  A Theoretical and Experimental Study of the Benzene/Toluene System O. Rubner, M. Schmitt, G. Knopp, A. Materny, W. Kiefer, and V. Engel pp 9734–9738 DOI: 10.1021/jp9832589

Theoretical Study on Photophysical and Photochemical Properties of a Merocyanine Dye Essam Hammam and Ahmed M. El-Nahas pp 9739–9744 DOI: 10.1021/jp9804244

Line Width Distributions in Single-Molecule Spectroscopy Due to Optical Saturation L. Kador pp 9745–9749 DOI: 10.1021/jp981372l

Characterization of Anisotropic Aluminum Magnetic Shielding Tensors. Distorted Octahedral Complexes and Linear Molecules Robert W. Schurko, Roderick E. Wasylishen, and Hans Foerster pp 9750–9760 DOI: 10.1021/jp982367k

State-Resolved Studies of Collisional Quenching of Highly Vibrationally Excited Pyrazine by Water:  The Case of the Missing V → RT Supercollision Channel Margaret Fraelich, Michael S. Elioff, and Amy S. Mullin pp 9761–9771 DOI: 10.1021/jp982608o

Infrared Spectrum of the Nitrosyl Chloride Monomer and Dimer in Solid Nitrogen:  Temperature-Induced Mobility of Nitrosyl Chloride L. Schriver-Mazzuoli, A. Hallou, and A. Schriver pp 9772–9778 DOI: 10.1021/jp982992p

Infrared Spectroscopy of Intramolecular Hydrogen-Bonded OH Stretching Vibrations in Jet-Cooled Methyl Salicylate and Its Clusters Akira Mitsuzuka, Asuka Fujii, Takayuki Ebata, and Naohiko Mikami pp 9779–9784 DOI: 10.1021/jp9830934

Electronic Absorption Spectra of the Polyacetylene Chains HC2nH, HC2nH-, and HC2n-1N- (n = 6−12) in Neon Matrixes M. Grutter, M. Wyss, J. Fulara, and J. P. Maier pp 9785–9790 DOI: 10.1021/jp983185t

Structures of Gas-Phase (C60)n(CN)m Trianions from Reactions of C60 with NaCN in Solution Albert A. Tuinman and Robert N. Compton pp 9791–9796 DOI: 10.1021/jp983212f

Spectroscopic Studies of Fullerene Aggregates T. Rudalevige and A. H. FrancisR. Zand pp 9797–9802 DOI: 10.1021/jp9832591

Sequential Ligation of Mg+, Fe+, (c-C5H5)Mg+, and (c-C5H5)Fe+ with Ammonia in the Gas Phase:  Transition from Coordination to Solvation in the Sequential Ligation of Mg+ Rebecca K. Milburn, Vladimir I. Baranov, Alan C. Hopkinson, and Diethard K. Bohme pp 9803–9810 DOI: 10.1021/jp981914z

Transition-State Theory Based Modeling of the Dynamics of the O+(4S) + CO2 Reaction Ellen F. Sawilowsky and Stephen J. Klippenstein pp 9811–9818 DOI: 10.1021/jp9820020

Trajectory Studies of SN2 Nucleophilic Substitution. 7. F- + CH3Cl → FCH3 + Cl- Timothy SuHaobin Wang and William L. Hase pp 9819–9828 DOI: 10.1021/jp982386u

Solvent Effects on the O2(a1Δg)−O2(X3Σg-) Radiative Transition:  Comments Regarding Charge-Transfer Interactions Tina D. Poulsen and Peter R. OgilbyKurt V. Mikkelsen pp 9829–9832 DOI: 10.1021/jp982567w

Effect of Charge-Transfer Interactions on the Radiative Rate Constant of 1Δg Singlet Oxygen Alexander P. Darmanyan pp 9833–9837 DOI: 10.1021/jp981329y

Antioxidant Chemistry:  Hypotaurine−Taurine Oxidation by Chlorite1 Bice S. MartincighClaudius Mundoma and Reuben H. Simoyi pp 9838–9846 DOI: 10.1021/jp982575c

Testing Frontier Orbital Control:  Kinetics of OH with Ethane, Propane, and Cyclopropane from 180 to 360K James S. Clarke, Jesse H. Kroll, Neil M. Donahue, and James G. Anderson pp 9847–9857 DOI: 10.1021/jp982922i

Equilibrium Geometry and Properties Of Cyclo[(Gly-d-Ala)4] and {Cyclo[(Gly-d-Ala)4]}2 from Density Functional Theory R. A. Jishi, R. M. Flores, M. Valderrama, L. Lou, and J. Bragin pp 9858–9862 DOI: 10.1021/jp981997j

A Theoretical Study of the Mechanism of the Hydride Transfer Reaction between Alkanes and Alkenes Catalyzed by an Acidic Zeolite M. Boronat, P. Viruela, and A. Corma pp 9863–9868 DOI: 10.1021/jp981484c

Ab Initio Study of the Mechanism for the Reaction of CF2 Radicals with OH Ruifeng LiuJoseph S. Francisco pp 9869–9875 DOI: 10.1021/jp981804s

Ab Initio Based Configuration Interaction Calculations on the Low-Lying Electronic States of GaAs Biswabrata Manna and Kalyan Kumar Das pp 9876–9883 DOI: 10.1021/jp981902d

DFT and ab Initio Study of the Unimolecular Decomposition of the Lowest Singlet and Triplet States of Nitromethane M. Riad Manaa and Laurence E. Fried pp 9884–9889 DOI: 10.1021/jp982003s

Computationally Inexpensive Theoretical Thermochemistry Jerzy Cioslowski, Guanghua Liu, and Pawel Piskorz pp 9890–9900 DOI: 10.1021/jp982024m

Conformational Properties of 1,3-Difluoropropane D. Wu and A. TianH. Sun pp 9901–9905 DOI: 10.1021/jp982164w

Aza-Substituted Thiophene Derivatives:  Structures, Dipole Moments, and Polarizabilities N. El-Bakali KassimiZijing Lin pp 9906–9911 DOI: 10.1021/jp9823749

Derivatives of Molecular Valence as a Measure of Aromaticity Robert Balawender, Ludwik Komorowski, Frank De Proft, and Paul Geerlings pp 9912–9917 DOI: 10.1021/jp982447o

Theoretical Study of the Reaction 1[:CH2] + CHO+ → CH3+ + CO Natalia Díaz and Dimas SuárezTomás L. Sordo pp 9918–9924 DOI: 10.1021/jp982482v Supporting Info

Bifurcated Hydrogen Bonds:  Three-Centered Interactions Isabel Rozas, Ibon Alkorta, and José Elguero pp 9925–9932 DOI: 10.1021/jp9824813

An ab Initio and Raman Investigation of Magnesium(II) Hydration Cory C. PyeW. W. Rudolph pp 9933–9943 DOI: 10.1021/jp982709m

A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States P. K. Chattaraj and A. Poddar pp 9944–9948 DOI: 10.1021/jp982734s

Gas-Phase Syntheses of Three Isomeric C5H2 Radical Anions and Their Elusive Neutrals. A Joint Experimental and Theoretical Study Stephen J. Blanksby, Suresh Dua, John H. Bowie, Detlef Schröder, and Helmut Schwarz pp 9949–9956 DOI: 10.1021/jp982780s Supporting Info

Conservation of Bond Order during Radical Substitution Reactions:  Implications for the BEBO Model Paul Blowers and Richard I. Masel pp 9957–9964 DOI: 10.1021/jp9829243

Theoretical Thermochemistry of Homolytic C−C and C−Cl Bond Dissociations in Unbranched Perchloroalkanes Jerzy Cioslowski, Guanghua Liu, and David Moncrieff pp 9965–9969 DOI: 10.1021/jp9830732

Density-Functional Study of the Equilibrium Structures, Vibrational Spectra, and Energetics of CH3OBr and CH3BrO Sujata Guha and Joseph S. Francisco pp 9970–9974 DOI: 10.1021/jp983216k

A Four-Member Ring Hypervalent Iodine Radical Miguel A. Miranda, Julia Pérez-Prieto, Enrique Font-Sanchis, Klára Kónya, and J. C. Scaiano pp 9975–9977 DOI: 10.1021/jp982103y

Hydration Energies and Entropies for Mg2+, Ca2+, Sr2+, and Ba2+ from Gas-Phase Ion−Water Molecule Equilibria Determinations Michael Peschke, Arthur T. Blades, and Paul Kebarle pp 9978–9985 DOI: 10.1021/jp9821127

Issue 49

Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers Subhash S. Pingale and Shridhar R. GadreLibero J. Bartolotti pp 9987–9992 DOI: 10.1021/jp982444b

Laser Productions of Fullerene Ions Promoted by Additive Compounds in Carbon Targets Zi-Chao Tang, Rong-Bin Huang, Hong Chen, and Lan-Sun Zheng pp 9993–9998 DOI: 10.1021/jp982237b

Electronic Spectra of Porphycenes in Rare Gas and Nitrogen Matrices Alexander Starukhin, Emanuel Vogel, and Jacek Waluk pp 9999–10006 DOI: 10.1021/jp982770r

Vibronic Activity in the Phosphorescence Spectra of Disklike Aromatic Molecules:  A Combined Experimental and Theoretical Investigation D. Baunsgaard and N. HarritM. El Balsami, F. Negri, and G. OrlandiJ. Frederiksen and R. Wilbrandt pp 10007–10016 DOI: 10.1021/jp982876m

Infrared Spectrum of the Ar−NH2+ Ionic Complex O. Dopfer, S. A. Nizkorodov, R. V. Olkhov, and J. P. MaierK. Harada pp 10017–10024 DOI: 10.1021/jp983132b

Reactions of Laser-Ablated Niobium and Tantalum Atoms with NO. Infrared Spectra of the NMO, M(η1-NO)x (x = 2, 3), and (N2)(MO2) Molecules in Solid Argon Mingfei Zhou and Lester Andrews pp 10025–10031 DOI: 10.1021/jp983392t

Spectroscopic Observation of Isomerization Kinetics in Isotopically Labeled (Benzene)13 David C. Easter, Jennifer P. Harris, Matt Langendorf, James Mellott, Michael Neel, and Todd Weiss pp 10032–10040 DOI: 10.1021/jp983650m

Reactions of Manganese and Rhenium Atoms with NO. Infrared Spectra and Density Functional Calculations of η1 and η2 Addition and Insertion Reaction Products Lester Andrews and Mingfei ZhouDavid W. Ball pp 10041–10050 DOI: 10.1021/jp983235u

Investigation of the Competition between Electron and Energy Transfer in the Quenching of Aromatic Ketones in the Triplet State Using Picosecond Transient Grating Spectroscopy Claudia Högemann and Eric Vauthey pp 10051–10059 DOI: 10.1021/jp981810o

Experimental and Theoretical Studies of Vanadium Sulfide Cation Ilona Kretzschmar, Detlef Schröder, and Helmut SchwarzChad Rue and P. B. Armentrout pp 10060–10073 DOI: 10.1021/jp982199w

Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl Radical M. Schwartz, P. Marshall, R. J. Berry, C. J. Ehlers, and G. A. Petersson pp 10074–10081 DOI: 10.1021/jp9822891

Mass Accommodation Coefficient of H2SO4 Vapor on Aqueous Sulfuric Acid Surfaces and Gaseous Diffusion Coefficient of H2SO4 in N2/H2O Ulrich Pöschl, Manjula Canagaratna, John T. Jayne, Luisa T. Molina, Douglas R. Worsnop, Charles E. Kolb, and Mario J. Molina pp 10082–10089 DOI: 10.1021/jp982809s

Structure of Protonated Ethanol; Thermal Energy Effects Studied by Mass Spectrometry Rod S. Mason and John C. Naylor pp 10090–10098 DOI: 10.1021/jp982847b

A Comprehensive Kinetic Study of Thermal Reduction of NO2 by H2 J. Park, Nevia D. Giles, Jesse Moore, and M. C. Lin pp 10099–10105 DOI: 10.1021/jp983139t

Theoretical Study of the Mechanism of the Addition of Diazomethane to Ethylene and Formaldehyde. Comparison of Conventional ab Initio and Density Functional Methods Vicenç Branchadell, Elena Muray, Antonio Oliva, Rosa M. Ortuño, and Cristóbal Rodríguez-García pp 10106–10112 DOI: 10.1021/jp981689l

Vibronic Interactions in Silicon Polyhedra of the Si46 Clathrate Compound Kazunari Yoshizawa, Takashi Kato, and Masamitsu TachibanaTokio Yamabe pp 10113–10119 DOI: 10.1021/jp982113z

Exploring the Potential Energy Surface of the Association of Cu+ to Oxaziridine, Nitrosomethane, and Formaldoxime M. Alcamí, O. Mó, and M. YáñezA. Luna, J.-P. Morizur, and J. Tortajada pp 10120–10127 DOI: 10.1021/jp982796i

A Quantum Chemical Investigation of the C−O Bond Length and Stretching Mode of the Phenolate Anion Hans Ulrich SuterMarco Nonella pp 10128–10133 DOI: 10.1021/jp982205o

Structure, Stability, and Bonding of BC2N:  An ab Initio Study Tapas Kar, Martin Čuma, and Steve Scheiner pp 10134–10141 DOI: 10.1021/jp982424+

Theoretical Study of the Hydrogen and Chlorine Abstraction from Chloromethanes by Silyl and Trichlorosilyl Radicals:  A Comparison between the Hartree−Fock Method, Perturbation Theory, and Density Functional Theory Andrea Bottoni pp 10142–10150 DOI: 10.1021/jp982166g

Structural Consequences of π-Donation by NR2 Groups:  Ab Initio Study of Tetrakis(dimethylamino)ethylene (TDAE) and Its Unsubstituted Analog Paul Fleurat-Lessard and François Volatron pp 10151–10158 DOI: 10.1021/jp982802a

Substituent Effects on Oxidative Addition for Coordinatively Unsaturated d8 ML3. Mechanistic and Thermodynamic Considerations Ming-Der Su and San-Yan Chu pp 10159–10166 DOI: 10.1021/jp982861o

The Charge Transfer Fukui Function:  Extension of the Finite-Difference Approach to Reactive Systems Jacek Korchowiec and Tadafumi Uchimaru pp 10167–10172 DOI: 10.1021/jp9829290

A Cryospectroscopic Study of the van der Waals Complexes between Vinyl Fluoride and Boron Trifluoride:  Evidence for the Existence of σ and π Complexes W. A. Herrebout, J. Lundell, and B. J. van der Veken pp 10173–10181 DOI: 10.1021/jp9830474

Regional Matching of Atomic Softnesses in Chemical Reactions:  A Two-Reactant Charge Sensitivity Study A. K. Chandra, A. Michalak, M. T. Nguyen, and R. F. Nalewajski pp 10182–10188 DOI: 10.1021/jp983122a

Gas-Phase Chemistry of NHxCly+. 1. Structure, Stability, and Reactivity of Protonated Monochloramine Andreina RicciMarzio Rosi pp 10189–10194 DOI: 10.1021/jp983051f

Issue 50

Prompt and Delayed Dissociation of Energy-Rich Larger Molecules F. RemacleR. D. Levine pp 10195–10198 DOI: 10.1021/jp981912e

Dependence of Calculated Product Rotational Polarizations on the Scattering Angle for the O(1D) + HCl Reaction J. M. Alvariño and A. BolloniM. L. HernándezA. Laganà pp 10199–10203 DOI: 10.1021/jp9812029

Product Rotational Polarization in Photo-initiated Bimolecular Reactions A+BC:  Dependence on the Character of the Potential Energy Surface for Different Mass Combinations Ming-Liang Wang, Ke-Li Han, and Guo-Zhong He pp 10204–10210 DOI: 10.1021/jp981738u

Ultrafast Charge Transfer in Amino-Substituted Boron Dipyrromethene Dyes and Its Inhibition by Cation Complexation:  A New Design Concept for Highly Sensitive Fluorescent Probes Matthias Kollmannsberger, Knut Rurack, Ute Resch-Genger, and Jörg Daub pp 10211–10220 DOI: 10.1021/jp982701c

Matrix Infrared Study of O-Initiated Atomic Oxidation of CH3Cl:  Identification of the Triplet CH3Cl···O Complex L. Schriver-Mazzuoli and A. SchriverY. Hannachi pp 10221–10229 DOI: 10.1021/jp9828538

Relative Intensities of Nonequivalent CH Bonds in the Local Mode Overtone Spectra of 1,3- and 1,4-Cyclohexadiene P. Bellaiche-Sharpe, K. M. Gough, and B. J. SchattkaG. R. Low and H. G. Kjaergaard pp 10230–10237 DOI: 10.1021/jp983036a

Characterization of the Reaction Products of Laser-Ablated Early Lanthanide Metal Atoms with Dinitrogen. Infrared Spectra of LnN, LnN2, (LnN)2, and Ln(NN)x Molecules Stephen P. Willson and Lester Andrews pp 10238–10249 DOI: 10.1021/jp9832342

Matrix Infrared Spectra and Density Functional Calculations of Co(CO)x- (x = 1, 2, 3, 4) Anions Mingfei Zhou and Lester Andrews pp 10250–10257 DOI: 10.1021/jp983193+

Negative-Ion Photoelectron Spectrum of Tricarbonyl(η5-methylcyclopentadienyl)manganate(0) A. A. Martel and I. M. Waller pp 10258–10260 DOI: 10.1021/jp983333f

Far-Infrared, Combination Band, and Raman Spectra of the Ring-Puckering Vibration of 1,4-Disilacyclohexa-2,5-diene Arnold del Rosario, Ralf Bitschenauer, Marwan Dakkouri, Kristjan Haller, and Jaan Laane pp 10261–10264 DOI: 10.1021/jp983439a

Analyzing Chaotic Behavior in a Belousov−Zhabotinskyi Reaction by Using a Global Vector Field Reconstruction C. Letellier, J. Maquet, H. Labro, L. Le Sceller, and G. GouesbetF. Argoul and A. Arnéodo pp 10265–10273 DOI: 10.1021/jp982219u

Dye Laser Photolysis of n-Pentanal from 280 to 330 nm Thomas J. Cronin and Lei Zhu pp 10274–10279 DOI: 10.1021/jp982487s

Effect of HNO3 and HCl on D2O Desorption Kinetics from Crystalline D2O Ice Frank E. Livingston and Steven M. George pp 10280–10288 DOI: 10.1021/jp982627y

Atmospheric Oxidation of Toluene in a Large-Volume Outdoor Photoreactor:  In Situ Determination of Ring-Retaining Product Yields Björn Klotz, Søren Sørensen, Ian Barnes, and Karl H. BeckerThomas Etzkorn, Rainer Volkamer, and Ulrich PlattKlaus Wirtz and Montserrat Martín-Reviejo pp 10289–10299 DOI: 10.1021/jp982719n

Real-Time Kinetic Measurements of the Condensation and Evaporation of D2O Molecules on Ice at 140 K < T < 220 K Laurent Chaix, Hubert van den Bergh, and Michel J. Rossi pp 10300–10309 DOI: 10.1021/jp983050n

A Periodic Density Functional Theory and Hartree−Fock Study of Alkali Halides with Gaussian Orbitals Giovanni Sandrone and David A. Dixon pp 10310–10317 DOI: 10.1021/jp981431v Supporting Info

Quantum Chemistry Based Force Field for Simulations of Poly(propylene oxide) and Its Oligomers Grant D. Smith, Oleg Borodin, and Dmitry Bedrov pp 10318–10323 DOI: 10.1021/jp981599g

Molecular Dynamics Investigation of Homogeneous Nucleation in the Freezing of Selenium Hexafluoride Prakriteswar Santikary, Kurtis E. Kinney, and Lawrence S. Bartell pp 10324–10332 DOI: 10.1021/jp981826e

Proton-Assisted Electron Transfer Andrea Peluso, Méziane Brahimi, Maurizio Carotenuto, and Giuseppe Del Re pp 10333–10339 DOI: 10.1021/jp981845o

Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water:  From Structure Making to Structure Breaking Effects Anan Tongraar, Klaus R. Liedl, and Bernd M. Rode pp 10340–10347 DOI: 10.1021/jp982270y

Theoretical Studies of the Structure, Tautomerism, and Vibrational Spectra of 3-Amino-5-nitro-1,2,4-triazole Dan C. Sorescu, Carl M. Bennett, and Donald L. Thompson pp 10348–10357 DOI: 10.1021/jp9824712 Supporting Info

A Potential Function for Describing Intermolecular Interactions in the Hydroxylamine Dimer Enrique M. Cabaleiro-Lago and Miguel A. Ríos pp 10358–10365 DOI: 10.1021/jp982619h

XSOL, a Combined Integral Equation (XRISM) and Quantum Mechanical Solvation Model:  Free Energies of Hydration and Applications to Solvent Effects on Organic Equilibria Lei Shao, Hsiang-Ai Yu, and Jiali Gao pp 10366–10373 DOI: 10.1021/jp982643v

Reverse Watson−Crick Isocytosine−Cytosine and Guanine−Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water Cluster Nurbosyn U. Zhanpeisov, Jiří Šponer, and Jerzy Leszczynski pp 10374–10379 DOI: 10.1021/jp9827126

An ab Initio Model System Investigation of the Proposed Mechanism for Activation of Peroxidases:  Cooperative Catalytic Contributions from the Ion and Microsolvent Water David E. Woon and Gilda H. Loew pp 10380–10384 DOI: 10.1021/jp9829896

Laser-Induced NMR Shift for Hg199 Atom Li Li, Tianjing He, Dongming Chen, Xiuyan Wang, and Fan-Chen Liu pp 10385–10390 DOI: 10.1021/jp982748y

Ab Initio Molecular Orbital Calculations for the N(2D) + Ethylene Reaction Toshiyuki Takayanagi and Yuzuru KurosakiKei Sato and Shigeru Tsunashima pp 10391–10398 DOI: 10.1021/jp982811j

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory Nelson H. MorgonJosé M. Riveros pp 10399–10403 DOI: 10.1021/jp9828585

Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range Behavior Sherif A. Kafafi pp 10404–10413 DOI: 10.1021/jp982862g

Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium:  CrOm(OH)n (m, n = 0−2) and CrO3. A Computational Study Øystein Espelid, Knut J. Børve, and Vidar R. Jensen pp 10414–10423 DOI: 10.1021/jp9830427

Heats of Formation of GaCl3 and Its Fragments Charles W. Bauschlicher, Jr. pp 10424–10429 DOI: 10.1021/jp9832600

Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations Shiro Koseki, Michael W. Schmidt, and Mark S. Gordon pp 10430–10435 DOI: 10.1021/jp983453n

Theoretical Studies of Carbocations in Ion Pairs. Part 3. The tert-Butyl Cation in an Ionic Aggregate1 Dan Frcaşiu and Povilas Lukinskas pp 10436–10441 DOI: 10.1021/jp983942n

Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range Behavior Sherif A. Kafafi p 10442 DOI: 10.1021/jp984530h

Issue 51

Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions Sharon Hammes-Schiffer pp 10443–10454 DOI: 10.1021/jp983246n

Comparison between Experimental and Three-Dimensional Quantum Mechanical Rate Constants for the NH(D) + NO Reactions Henrik Szichman and Michael BaerH. R. Volpp and J. Wolfrum pp 10455–10459 DOI: 10.1021/jp9828641

Raman and Infrared Spectra, Conformational Stability, Normal Coordinate Analysis, Vibrational Assignment, and AB Initio Calculations of Difluoromethylcyclopropane James R. Durig, Zhenghong Yu, and Gamil A. GuirgisT. Scott Little and Mengzhang ZhenMin Joo Lee pp 10460–10468 DOI: 10.1021/jp982520a

Reduction of Monophosphaallenes: An EPR Study and ab Initio Investigations of (HPCCH2)-• and (HPCHCH2)• Radicals Mostafa Chentit, Helena Sidorenkova, and Michel GeoffroyYves Ellinger pp 10469–10475 DOI: 10.1021/jp982519b

Hydrogen Bonding and Intermolecular Vibrations of 6-Hydroxyquinoline·H2O in the S0 and S1 States Andreas Bach, Johannes Hewel, and Samuel Leutwyler pp 10476–10485 DOI: 10.1021/jp982703x

Ionization Potentials for the Titanium, Zirconium, and the Mixed Metal Met-Cars H. Sakurai and A. W. Castleman, Jr. pp 10486–10492 DOI: 10.1021/jp983287j

The Mechanism of the Gas-Phase Ion−Molecule Reaction between Al+ and Ethanol Detlef Stöckigt pp 10493–10500 DOI: 10.1021/jp982139q Supporting Info

Kinetics and Mechanism of the IO + BrO Reaction Yuri Bedjanian, Georges Le Bras, and Gilles Poulet pp 10501–10511 DOI: 10.1021/jp982972n

Oxidation of (Carboxyalkyl)thiopropionic Acid Derivatives by Hydroxyl Radicals. Mechanisms and Kinetics of Competitive Inter- and Intramolecular Formation of σ- and σ*-type Sulfuranyl Radicals Krzysztof Bobrowski, Dariusz Pogocki, and Christian Schöneich pp 10512–10521 DOI: 10.1021/jp983136g

Mechanistic and Kinetic Study of the Gas-Phase Reaction of Hydroxyl Radical with Dimethyl Sulfoxide S. P. Urbanski, R. E. Stickel, and P. H. Wine pp 10522–10529 DOI: 10.1021/jp9833911

Substituent Effects on the Structure and Aromaticity of 4-Silatriafulvene Tamás Veszprémi, Masae Takahashi, Balazs Hajgató, Jun Ogasawara, Kenkichi Sakamoto, and Mitsuo Kira pp 10530–10535 DOI: 10.1021/jp981761f

Theoretical Investigation of the Ground X3Σ- State of Nitrogen Bromide Apostolos Kalemos and Aristides MavridisSotiris S. Xantheas pp 10536–10539 DOI: 10.1021/jp982875u

Complexes of Sulfuric Acid with Hydrogen Chloride, Water, Nitric Acid, Chlorine Nitrate, and Hydrogen Peroxide:  An ab Initio Investigation Peter Beichert and Otto Schrems pp 10540–10544 DOI: 10.1021/jp983332n

Density Functional Modeling of Long Range Magnetic Interactions in Binuclear Oxomolybdenum(V) Complexes Alessandro Bencini, Dante Gatteschi, and Federico TottiDelia Nieto SanzJon A. Mc Cleverty and Michael D. Ward pp 10545–10551 DOI: 10.1021/jp973328w

Origin of Autocatalysis in the Biphasic Alkaline Hydrolysis of C-4 to C-8 Ethyl Alkanoates T. Buhse, D. Lavabre, R. Nagarajan, and J. C. Micheau pp 10552–10559 DOI: 10.1021/jp982765n

Elemental Chlorine and Chlorine Fluoride:  Theoretical and Experimental Proton Affinity and the Gas Phase Chemistry of Cl2H + and FClH+ Ions Fulvio Cacace, Giulia de Petris, and Federico PepiMarzio Rosi and Antonio Sgamellotti pp 10560–10567 DOI: 10.1021/jp9831379

Isotopic GCMS Study of the Mechanism of Methane Partial Oxidation To Synthesis Gas Yun Hang Hu and Eli Ruckenstein pp 10568–10571 DOI: 10.1021/jp9837535

Issue 52

Direct Determination of NMR Correlation Times:  Analysis of the Cd−CyDTA Complex by the Relaxation Rate Ratio Method Ann M. Dixon, Cynthia K. Larive, Evangelos A. Nantsis, and W. Robert Carper pp 10573–10578 DOI: 10.1021/jp9826423

Transition Metal Ion Induced Fluorescence Enhancement of 4-(N,N-Dimethylethylenediamino)-7-nitrobenz-2-oxa-1,3-diazole B. Ramachandram and A. Samanta pp 10579–10587 DOI: 10.1021/jp983106d

Ultrafast Polyene Dynamics in Solution:  The Conformational Relaxation and Thermalization of Highly Excited cis-1,3,5-Hexatriene as a Function of Initial Conformation and Solvent Neil A. Anderson, Stuart H. Pullen, Larry A. Walker, II, Joseph J. Shiang, and Roseanne J. Sension pp 10588–10598 DOI: 10.1021/jp983181o Supporting Info

Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory L. Triguero, L. G. M. Pettersson, and H. Ågren pp 10599–10607 DOI: 10.1021/jp980824r

Ionization of Aniline in Nonpolar Hydrocarbon Solvents as Studied by Two-Photon Ionization Spectra Teiichiro Ogawa and Takashi OgawaKeiji Nakashima pp 10608–10613 DOI: 10.1021/jp982220t

Pressure Dependent Vibrational Fermi Resonance in Liquid CH3OH and CH2Cl2 George S. Devendorf, Min-Hom A. Hu, and Dor Ben-Amotz pp 10614–10619 DOI: 10.1021/jp983068y

Lifetime Measurements of the Collision-Free Slow Fluorescence from Glyoxal S1/T1 Gateway Levels in a Beam Ch. Görling, E. Jalviste, N. Ohta, and Ch. Ottinger pp 10620–10629 DOI: 10.1021/jp983518m

Aromatic−Rare Gas Complexes:  The Microwave Spectrum and Structure of the Fluorobenzene−Neon Dimer Robb J. Wilson, Sean A. Peebles, Sonia Antolínez, M. Eugenia Sanz, and Robert L. Kuczkowski pp 10630–10635 DOI: 10.1021/jp9835519

Complex Kinetics of Desorption and Diffusion. Field Reversal Study of K Excited-State Desorption from Graphite Layer Surfaces Leif Holmlid pp 10636–10646 DOI: 10.1021/jp9823796

Chemical Bonding in XeF2, XeF4, KrF2, KrF4, RnF2, XeCl2, and XeBr2: From the Gas Phase to the Solid State Meng-Sheng Liao and Qian-Er Zhang pp 10647–10654 DOI: 10.1021/jp9825516

Thermal Decomposition of 2,5-Dimethylfuran. Experimental Results and Computer Modeling Assa Lifshitz, Carmen Tamburu, and Ronen Shashua pp 10655–10670 DOI: 10.1021/jp982772b

Kinetics and Mechanism of the Gas-Phase Reaction of Cl Atoms with Benzene O. Sokolov, M. D. Hurley, T. J. Wallington, and E. W. KaiserJ. Platz and O. J. NielsenF. Berho, M.-T. Rayez, and R. Lesclaux pp 10671–10681 DOI: 10.1021/jp9828080

Rate Constants and Thermodynamic Parameters of Rotation of Axial Ligands in a Bisligated Ferric Tetramesitylporphyrinate Complex Measured from the Temperature Dependence of 1H Transverse Relaxation Rates Konstantin I. Momot and F. Ann Walker pp 10682–10688 DOI: 10.1021/jp982892j

Reactive Uptake of ClNO2 on Aqueous Bromide Solutions S. Fickert, F. Helleis, J. W. Adams, G. K. Moortgat, and J. N. Crowley pp 10689–10696 DOI: 10.1021/jp983004n

Energy Disposal in the Photodissociation of Co(CO)3NO near 225 nm Jeffrey A. Bartz, Tyson O. Friday, Brian R. Goodman, Steven E. Kooi, Richard G. Blair, and William F. Polik pp 10697–10702 DOI: 10.1021/jp983056c

High-Pressure Study on the Quenching Mechanism by Oxygen of the Lowest Triplet State in Solution Masami OkamotoFujio TanakaSatoshi Hirayama pp 10703–10709 DOI: 10.1021/jp983144x

Ab Initio Study of Cyclobutadieno-p-benzoquinones:  Kekulé Isomerization or Not? Zvonimir B. Maksić, Ines Petanjek, M. Eckert-Maksić, and Igor Novak pp 10710–10714 DOI: 10.1021/jp983167b

Reaction-Path and Dual-Level Dynamics Calculations of the CH3F + OH Reaction J. Espinosa-García, E. L. Coitiño, A. González-Lafont, and J. M. Lluch pp 10715–10722 DOI: 10.1021/jp9832138

Kinetics and Mechanism of Benzene Derivative Degradation with Fenton's Reagent in Aqueous Medium Studied by MIMS Rodinei Augusti, Adelson O. Dias, Lilian L. Rocha, and Rochel M. Lago pp 10723–10727 DOI: 10.1021/jp983256o

Self-Consistent Reaction Field Calculations of Nonequilibrium Solvent Effects on Proton Transfer Processes through Low-Barrier Hydrogen Bonds M. F. Ruiz-López, A. Oliva, I. Tuñón, and J. Bertrán pp 10728–10735 DOI: 10.1021/jp983288b

Ground-State Tautomerism and Excited-State Proton-Transfer Processes in 4,5-Dimethyl-2-(2‘-hydroxyphenyl)imidazole in Solution:  Fluorescence Spectroscopy and Quantum Mechanical Calculations Michael Bräuer, Manuel Mosquera, J. Luis Pérez-Lustres, and Flor Rodríguez-Prieto pp 10736–10745 DOI: 10.1021/jp983291v

Gas-Phase Chemistry of Curium:  Reactions of Cm+ and CmO+ with Alkenes, Acetonitrile, and Hexafluoropropene John K. Gibson and Richard G. Haire pp 10746–10753 DOI: 10.1021/jp9836067

Reactions of CO and CO2 with Gas-Phase Mo+, MoO+, and MoO2+ M. R. Sievers and P. B. Armentrout pp 10754–10762 DOI: 10.1021/jp983694v

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements I. Shim, M. Sai Baba, and K. A. Gingerich pp 10763–10767 DOI: 10.1021/jp981759o

Oxygen-Bound Fluorine (O−F):  Ab Initio Investigations of the Hypofluorous Acid Dimer Sławomir Berski, Jan Lundell, Zdzisław Latajka, and Jerzy Leszczyński pp 10768–10776 DOI: 10.1021/jp982189v

Ab Initio Studies of the Isomerization and Decomposition Reactions of the 1-Butoxy Radical G. LendvayB. Viskolcz pp 10777–10786 DOI: 10.1021/jp9823547

Heat of Formation of the tert-Butyl Radical Brian J. Smith and Leo Radom pp 10787–10790 DOI: 10.1021/jp9826470 Supporting Info

Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide Nicholas A. Besley and Jonathan D. Hirst pp 10791–10797 DOI: 10.1021/jp982645f

Theoretical Analysis of the Unimolecular Gas-Phase Decompositions of the Propane Molecular Ion David J. McAdoo, Santiago Olivella, and Albert Solé pp 10798–10804 DOI: 10.1021/jp982856k Supporting Info

Unimolecular Decomposition of Formaldehyde:  H2CO → H2 + CO. Part I:  Ab Initio Reaction Path and Variational Transition State Rate Constants Leila M. M. de A. Martins, Graciela Arbilla, and Edilson C. da Silva pp 10805–10812 DOI: 10.1021/jp982962m

A CCSD(T) Study of the Relative Stabilities of Cytosine Tautomers Rika Kobayashi pp 10813–10817 DOI: 10.1021/jp9829546

A New Intermolecular Polarizable Potential for a Formaldehyde Dimer. Application to Liquid Simulations Jose M. Hermida-Ramón and Miguel A. Ríos pp 10818–10827 DOI: 10.1021/jp982987l

Theoretical Study on the Molecular Distortions in [2.2]Paracyclophane and Cyclobutane Debora Henseler and Georg Hohlneicher pp 10828–10833 DOI: 10.1021/jp983013w

Three-Center Systems for Energy Pooling:  Quantum Electrodynamical Theory Robert D. Jenkins and David L. Andrews pp 10834–10842 DOI: 10.1021/jp983071h

Two-State Model of Antiaromaticity:  The Low Lying Singlet States Shmuel Zilberg and Yehuda Haas pp 10843–10850 DOI: 10.1021/jp9831029

Two-State Model of Antiaromaticity:  The Triplet State. Is Hund's Rule Violated? Shmuel Zilberg and Yehuda Haas pp 10851–10859 DOI: 10.1021/jp9831031

Quantum Chemical Calculations on α-Substituted Ethyl Cations:  A Comparison between B3LYP and Post-HF Methods Kaj van AlemErnst J. R. Sudhölter and Han Zuilhof pp 10860–10868 DOI: 10.1021/jp983114u Supporting Info

UV and Photoelectron Spectrum of Carbonyl Fluoride, F2CO. Multireference Configuration Interaction Studies in C2v Symmetry Friedrich Grein pp 10869–10879 DOI: 10.1021/jp983215s

Isomerization of Pyrrole. Quantum Chemical Calculations and Kinetic Modeling Faina Dubnikova and Assa Lifshitz pp 10880–10888 DOI: 10.1021/jp983251r

Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a Probe of G3 Theory Branko Ruscic, Joe V. Michael, Paul C. Redfern, and Larry A. CurtissKrishnan Raghavachari pp 10889–10899 DOI: 10.1021/jp983237e

Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals Federico Moscardó, Francisco Muñoz-Fraile, Angel J. Pérez-Jiménez, José M. Pérez-Jordá, and Emilio San-Fabián pp 10900–10902 DOI: 10.1021/jp983448j

The Three Isomers of Protonated Ethane, C2H7+ Allan L. L. East, Z. F. Liu, Claire McCague, Karen Cheng, and John S. Tse pp 10903–10911 DOI: 10.1021/jp983640l

Valence States in Molecules. 3. Transferable Vibrational Force Constants from Homonuclear Data László von Szentpály pp 10912–10915 DOI: 10.1021/jp983918+

Excited-State Properties of Trichromophoric Dye Molecules R. Menzel and E. Thiel pp 10916–10920 DOI: 10.1021/jp983388h