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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_50/m/print http://hub.abes.fr/acs/periodical/jpcafh/1999/volume_103/issue_50/m/web
Date Copyrighted	1999
Rights	Copyright © 1999 American Chemical Society
issue	50
Rights Holder	American Chemical Society
is Is Part Of of	A DFT/Electron Localization Function (ELF) Study of the Bonding of Phosphinidenes withN-Heterocyclic Carbenes An ab Initio Investigation of the Reactions of 1,1- and 1,2-Dichloroethane with HydroxylRadical Theoretical Study of Two-Photon above Threshold Dissociation and Related Processes inNa2+ and Li2+ Ab Initio Study of Unimolecular Decomposition of Nitroethylene Kinetics and Reaction Mechanism of Hydroxyl Radical Reaction with Methyl Formate Potential Energy Surfaces for LiH2 and Photochemical Reactions Li*+ H2 ↔ LiH + H Experimental and Theoretical Study of the Formation of Silicon−Carbon Ion Species inGaseous Silane/Ethene Mixtures 31P and 23Na Solid-State NMR Studies of Cation Dynamics in HT-Sodium Orthophosphateand the Solid Solutions (Na2SO4)x−(Na3PO4)1-x† Gas-Phase Reactions of Nickel and Nickel Oxide Clusters with Nitrogen Oxides. 3.Reactions of Cations with Nitric Oxide Diaminocarbenes; Calculation of Barriers to Rotation about Ccarbene−N Bonds, Barriers toDimerization, Proton Affinities, and 13C NMR Shifts Comment on “Supercritical Fluid Tuning ofReactions Rates: the Cis−Trans Isomerization of4-4‘-Disubstituted Azobenzenes” Reply to Comment on “Supercritical FluidTuning of Reaction Rates: The Cis−TransIsomerization of 4-4’-Disubstituted Azobenzenes” Matrix-Isolation FT-IR Studies and Theoretical Calculations of Different Types ofHydrogen-Bonding: 2-Hydroxypyridine/2-Oxopyridine Complexed with HCl Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition: A Density FunctionalTheory Study Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2(X = F, Cl, Br, I) Clusters Velocity of N2 upon Dissociation of N2O in N2O·(H2O)m Molecular Dynamics Study of Water−Acetonitrile Mixtures Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect Intermolecular Coulombic Decay of Molecular Clusters: Identification of the DecayMechanism Using a New Hole-Population Analysis Density Functional and MP2 Studies of Germylene Insertion into C−H, Si−H, N−H, P−H,O−H, S−H, F−H, and Cl−H Bonds A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores withVarying Electronic Polarizability Isotopic Studies, Structure and Modeling of the Nitrous Oxide−Acetylene Complex Sandwich-Type Complexes of Alkaline-Earth Metal Cations with a Bisstyryl DyeContaining Two Crown Ether Units Stirring Effect on Bistability in a CSTR. 2. Theoretical Analysis of theCoalescence−Redispersion Model for One-Variable Systems Bonding of NO2 to the Au Atom and Au(111) Surface: A Quantum Chemical Study Radical Cation of 2,5-Dimethyl-2,4-hexadiene: Resonance Raman Spectrum and MolecularOrbital Calculations Orientation-Dependent Electron Transfer Processes in Fullerene−Aniline Dyads Heats of Formation for GeHn (n = 1−4) and Ge2Hn (n = 1−6) Photodecomposition of MnO4-: A Theoretical Study Ab Initio Calculation of the Heats of Formation of Nitrosamides: Comparison withNitramides First-Principles Calculations of Pyridines: From Monomer to Polymer The Six-Membered Intramolecular Hydrogen Bond Position as a Switch for Inducing anExcited State Intramolecular Proton Transfer (ESIPT) in Esters of o-HydroxynaphthoicAcids Investigation of the Solvation Dynamics of an Organic Dye in Polar Solvents Using theFemtosecond Transient Grating Technique Mass Spectrometric Measurement Of the Ionization Energies and Cross Sections OfUranium and Plutonium Oxide Vapors Structure and Properties of p-Aminophenoxyl Radical Intramolecular Singlet and Triplet Energy Transfer in a Ruthenium(II) Diimine ComplexContaining Multiple Pyrenyl Chromophores Stochastic Dynamics in Irreversible Nonequilibrium Environments. 3. Temperature-RampedChemical Kinetics Subpicosecond Ring Opening of 7-Dehydrocholesterol Studied by Ultrafast Spectroscopy Photophysical and Electron Transfer Properties of C60(C6H5)5OH and C60(C6H4F)5OH: ALaser Flash Photolysis and Pulse Radiolysis Study HSAB Analysis of Charge Transfer in the Gas-Phase Acid−Base Equilibria ofAlkyl-Substituted Alcohols Discovery of Novel Bromate−Sulfite pH Oscillators with Mn2+ or MnO4- as aNegative-Feedback Species Multielectron Oxidation of Anthracenes with a One-Electron Oxidant viaWater-Accelerated Electron-Transfer Disproportionation of the Radical Cations as theRate-Determining Step Ab Initio MO Study of Diverse Si3H3+ Isomers Structure and Reactivity Studies of CoHNO+ in the Gas Phase A Smooth Solvation Potential Based on the Conductor-Like Screening Model Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHOMolecules A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids Theory of the Self-Exchange Electron Transfer in the Dioxygen/Superoxide System inWater Molecular Dynamics Study of Dielectric Properties of Water−Dimethyl Sulfoxide Mixtures Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxideand Its Derivatives Ultraviolet Photoelectron Spectroscopy of o-, m-, and p-Halobenzyl Anions Heats of Formation for POn and POnH (n = 1−3) Extended Near-Infrared Resonance Raman Investigations of an Organic Mixed-ValenceSystem: Diazatetracyclodiene Radical Cation Stirring Effect on Bistability in a CSTR. 1. Experiments and Simulations for theAsO33-/IO3- Reaction Theoretical Studies of the Substitution Patterns in Heterofullerenes C60-xNx and C60-xBx(x = 2−8) Small Charged Water Clusters: Anions Polymerization Mechanism of Di(benzylidene)tetrathiapentalenes into Linearly ExtendedTTF Polymers Temperature of Multibubble Sonoluminescence in Water Circular Dichroic Triplet−Singlet Difference Spectroscopy. 1. Analysis of DichroicComponents in Optically Detected Magnetic Resonance p-Quinone Dimers: H-Bonding vs Stacked Interaction. Matrix-Isolation Infrared and abInitio Study Photodissociation of N2O. I. Ab Initio Potential Energy Surfaces for the Low-LyingElectronic States X̃ 1A‘, 2 1A‘, and 1 1A‘ ‘ Novel Information about Vibrational Relaxation in Liquids Using Time-Resolved StokesProbing after Picosecond IR Excitation Asphaltene Molecular Size and Structure Fluorinated Organosilicon Cations: A Comparison of Potential Energy Surfaces forSiC2Xn+ where X Is H or F and n = 1, 3, and 5 Attack and Recoil Angle Dependence of the Li + HF → LiF + H Reaction at J = 0 Raman Spectroscopic Study on Acetic Acid Clusters in Aqueous Solutions: Dominance ofAcid−Acid Association Producing Microphases A Mechanical Means to Produce Intense Beams of Slow Molecules Searching the Conformational Space of Cyclic Molecules: A Molecular Mechanics andDensity Functional Theory Study of 9-Crown-3 Cu+ in Liquid Ammonia and in Water: Intermolecular Potential Function and MonteCarlo Simulation Photophysics and Photochemistry of a Lignin-like Quinoid Dimer,4,4‘-Dimethoxybiphenyl-2,5,2‘,5‘-bisquinone, in Relation to Color Alteration of WoodyMaterials Exposed to Daylight A More Reliable Absolute Shielding Scale for Chlorine: Combined Experimental andTheoretical Approach Effects of Finite Rf Pulses and Sample Spinning Speed in Multiple-Quantum Magic-AngleSpinning (MQ-MAS) and Multiple-Quantum Quadrupolar Carr−Purcell−Meiboom−GillMagic-Angle Spinning (MQ-QCPMG-MAS) Nuclear Magnetic Resonance of Half-IntegerQuadrupolar Nuclei IR Spectroscopy of Hydrogen-Bonded Methanol: Vibrational and Structural Relaxation onthe Femtosecond Time Scale Thermochemistry of N3O2- Spectroscopic and Kinetic Study of the Cl−S(CH3)2 Adduct Photophysical Studies of 1,2-C70H2

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