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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/1999/volume_103
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/1999/volume_103/issue_48/m/print http://hub.abes.fr/acs/periodical/jpcafh/1999/volume_103/issue_48/m/web
Date Copyrighted	1999
Rights	Copyright © 1999 American Chemical Society
issue	48
Rights Holder	American Chemical Society
is Is Part Of of	Ground-State Proton-Transfer Tautomer of the Salicylate Anion Ab Initio and Density-Functional Calculations of the Vibrational Structure of the Singletand Triplet Excited States of Pyrazine A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid Pyrene Photochemistry in Solid n-Alkane Matrices: Comparisons with Liquid-PhaseReactions Infrared Spectral, Structural, and Conformational Studies of Zwitterionic l-Tryptophan Isomerism and Novel Magnetic Order in Mn13 Cluster Novel Rare Gas Ions BXe+, BKr+, and BAr+ Formed in a Halogen/Rare Gas ExchangeReaction A Tyrosyl Radical in an Irradiated Single Crystal of N-Acetyl-l-tyrosine Studied by X-bandcw-EPR, High-Frequency EPR, and ENDOR Spectroscopies Atmospheric Lifetimes and Global Warming Potentials of Hydrofluoroethers: Reactivitytoward OH, UV Spectra, and IR Absorption Cross Sections Investigation of the Heterogeneous Reactivity of HCl, HBr, and HI on Ice Surfaces Anisole as an Ambidentate Ligand: Ab Initio Molecular Orbital Study of Alkali MetalCations Binding to Anisole G2(MP2) Molecular Orbital Study of [H3AlXH3]- (X = C, Si, and Ge) and H3AlYH3 (Y =N, P, and As) Complexes Binding Free Energy and Extraction Selectivity Calculations of Anisole and PhenanthrolineSpherands Spatially Resolved Thermalization Dynamics of Electronically Photoexcited Azulene Probedby a Molecular Integrated Thermometer A Novel Approach Using DFT to Explain the Selective Permeation of Small GaseousMolecules through Y-Type Zeolite Membrane C−H Activation at a Cationic Platinum (II) Center: A Quantum Chemical Investigation Luminescence of N-Arylbenzamides in Low-Temperature Glasses Analysis of Tertiary Butyl Radical + O2, Isobutene + HO2, Isobutene + OH, andIsobutene−OH Adducts + O2: A Detailed Tertiary Butyl Oxidation Mechanism Computer Simulation Study of the Density and Temperature Dependence of Fundamentaland Overtone Vibrational Dephasing in Nitrogen: Interplay between Different Mechanismsof Dephasing Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) Ions. A DensityFunctional Theory Study Low-Temperature Matrix Isolation Studies of BCl(N3)2: Infrared Spectra and PhotolysisProcesses Classical Trajectory Calculations of Collision Energy Dependence of Partial PenningIonization Cross Sections for He*(23S) + CH3CN → He + CH3CN+ + e- Molecular Structure of Dimethyl Sulfoxide in DMSO-Intercalated Kaolinites at 298 and 77K Protonated Ozone: Structure, Energetics, and Nonadiabatic Effects Effect of Methyl Ketones in the Belousov−Zhabotinskii Reaction Site Dependence of the Binding Energy of Water to Indole: Microscopic Approach to theSide Chain Hydration of Tryptophan Effects of Matrix Temperature and Rigidity on the Electronic Properties of SolvatochromicMolecules: Electroabsorption of Coumarin 153 Infrared and Ultraviolet Spectroscopy of Water-Containing Clusters of Indole,1-Methylindole, and 3-Methylindole When Gold Is Not Noble: Nanoscale Gold Catalysts Theoretical Studies of B2Lin (n = 1−4) Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl withCH3CH2OH, CH3CD2OH, and CD3CH2OH between 295 and 600 K Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue: Hydrogen Bonding in2-Amino-1-phenylethanol and Its Singly Hydrated Complex Effects of Reduced Coordination Number for Ca on the Electron Redistribution duringCa−O−Si Bridge Bonding from CaO or Ca(OH)2 and SiO2 Classical Dynamics Study of the Unimolecular Decomposition of CH3SH+ Ab Initio and Density Functional Calculations of the Energies of the Singlet and TripletValence Excited States of Pyrazine Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer andTrimer Calculations A Critical Validation of Density Functional and Coupled-Cluster Approaches for theCalculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Preparation of Less Volatile Solute Molecules and Clusters in the Gas Phase throughSelective Vibrational Excitation of Solvent in Liquid Beam of Solution Competitive Gas-Phase Solvation of Alkali Metal Ions by Water and Methanol Benzyne Thermochemistry: A Benchmark ab Initio Study Experimental and Theoretical Study of the Spin−Spin Coupling Tensors in Methylsilane C60 as Photosensitizing Electron-Transfer Mediator for Ion-Pair Charge-TransferComplexes between Borate Anions and Methyl Viologen Dication Quadrupole and Octopole Moments of Heteroaromatic Rings Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical DensityFunctional Theory A Novel Application of para H2: the Reversible Addition/Elimination of H2 at a Ru3Cluster Revealed by the Enhanced NMR Emission Resonance from Molecular Hydrogen Electronic Spectra of the Carbon Chain Anions C2n-1H- (n = 5−8) in the Gas Phase Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to CrystalStructure Prediction Intramolecular Electron Hopping in Double Carbazole Molecules Studied by theFluorescence-Detected Magnetic Field Effect Successive Change in Conformation Caused by p-Y Groups in1-(MeSe)-8-(p-YC6H4Se)C10H6: Role of Linear Se···Se−C Three-Center−Four-Electronversus n(Se)···n(Se) Two-Center−Four-Electron Nonbonded Interactions Two-Photon Ionization of 1,5-Anthraquinonedisulfonate via Photoinduced Electron Transfer Quantum Yield Switching of Fluorescence by Selectively Bridging Single and Double Bondsin Chalcones: Involvement of Two Different Types of Conical Intersections Electronic Structure of the Fluorinated Fullerene C60F48 ZEKE and Hole-Burning Spectroscopy of the Rotational Isomers of Resorcinol·CO

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