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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/1998/volume_102
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/1998/volume_102/issue_52/m/print http://hub.abes.fr/acs/periodical/jpcafh/1998/volume_102/issue_52/m/web
Date Copyrighted	1998
Rights	Copyright © 1998 American Chemical Society
issue	52
Rights Holder	American Chemical Society
is Is Part Of of	Reaction-Path and Dual-Level Dynamics Calculations of the CH3F + OH Reaction Kinetics and Mechanism of Benzene Derivative Degradation with Fenton's Reagent inAqueous Medium Studied by MIMS Complex Kinetics of Desorption and Diffusion. Field Reversal Study of K Excited-StateDesorption from Graphite Layer Surfaces Energy Disposal in the Photodissociation of Co(CO)3NO near 225 nm Pressure Dependent Vibrational Fermi Resonance in Liquid CH3OH and CH2Cl2 Two-State Model of Antiaromaticity: The Triplet State. Is Hund's Rule Violated? UV and Photoelectron Spectrum of Carbonyl Fluoride, F2CO. Multireference ConfigurationInteraction Studies in C2v Symmetry Kinetics and Mechanism of the Gas-Phase Reaction of Cl Atoms with Benzene Two-State Model of Antiaromaticity: The Low Lying Singlet States High-Pressure Study on the Quenching Mechanism by Oxygen of the Lowest Triplet Statein Solution Reactions of CO and CO2 with Gas-Phase Mo+, MoO+, and MoO2+ Electronic Structure and Thermodynamic Properties of the Molecule GeC fromAll-Electron ab Initio Calculations and Knudsen Effusion Mass SpectrometricMeasurements Heat of Formation of the tert-Butyl Radical Ground-State Tautomerism and Excited-State Proton-Transfer Processes in4,5-Dimethyl-2-(2‘-hydroxyphenyl)imidazole in Solution: Fluorescence Spectroscopy andQuantum Mechanical Calculations Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means ofDensity Functional Theory A New Intermolecular Polarizable Potential for a Formaldehyde Dimer. Application toLiquid Simulations Ab Initio Study of Cyclobutadieno-p-benzoquinones: Kekulé Isomerization or Not? Theoretical Study on the Molecular Distortions in [2.2]Paracyclophane and Cyclobutane Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X, X =nil, H, Cl, Br, I, CF3, CN, and a Probe of G3 Theory Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide andN-Methylacetamide Quantum Chemical Calculations on α-Substituted Ethyl Cations: A Comparison betweenB3LYP and Post-HF Methods Ultrafast Polyene Dynamics in Solution: The Conformational Relaxation andThermalization of Highly Excited cis-1,3,5-Hexatriene as a Function of Initial Conformationand Solvent Valence States in Molecules. 3. Transferable Vibrational Force Constants fromHomonuclear Data Oxygen-Bound Fluorine (O−F): Ab Initio Investigations of the Hypofluorous Acid Dimer Ab Initio Studies of the Isomerization and Decomposition Reactions of the 1-Butoxy Radical Thermal Decomposition of 2,5-Dimethylfuran. Experimental Results and ComputerModeling Three-Center Systems for Energy Pooling: Quantum Electrodynamical Theory Lifetime Measurements of the Collision-Free Slow Fluorescence from Glyoxal S1/T1Gateway Levels in a Beam Gas-Phase Chemistry of Curium: Reactions of Cm+ and CmO+ with Alkenes, Acetonitrile,and Hexafluoropropene Ionization of Aniline in Nonpolar Hydrocarbon Solvents as Studied by Two-PhotonIonization Spectra Chemical Bonding in XeF2, XeF4, KrF2, KrF4, RnF2, XeCl2, and XeBr2: From the GasPhase to the Solid State Isomerization of Pyrrole. Quantum Chemical Calculations and Kinetic Modeling Self-Consistent Reaction Field Calculations of Nonequilibrium Solvent Effects on ProtonTransfer Processes through Low-Barrier Hydrogen Bonds The Three Isomers of Protonated Ethane, C2H7+ Rate Constants and Thermodynamic Parameters of Rotation of Axial Ligands in aBisligated Ferric Tetramesitylporphyrinate Complex Measured from the TemperatureDependence of 1H Transverse Relaxation Rates Unimolecular Decomposition of Formaldehyde: H2CO → H2 + CO. Part I: Ab InitioReaction Path and Variational Transition State Rate Constants Reactive Uptake of ClNO2 on Aqueous Bromide Solutions Excited-State Properties of Trichromophoric Dye Molecules Aromatic−Rare Gas Complexes: The Microwave Spectrum and Structure of theFluorobenzene−Neon Dimer Theoretical Analysis of the Unimolecular Gas-Phase Decompositions of the PropaneMolecular Ion A CCSD(T) Study of the Relative Stabilities of Cytosine Tautomers Transition Metal Ion Induced Fluorescence Enhancement of4-(N,N-Dimethylethylenediamino)-7-nitrobenz-2-oxa-1,3-diazole Direct Determination of NMR Correlation Times: Analysis of the Cd−CyDTA Complex bythe Relaxation Rate Ratio Method Improvement of Multiconfigurational Wave Functions and Energies by CorrelationEnergy Functionals

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