The Journal of Physical Chemistry A, 2001, V 105, N 21, 31 May.


ARTICLES

DYNAMICS AND RELAXATION
5055-5060 Anisotropic Reorientational Dynamics of Toluene in Neat Liquid. A 13C Nuclear Magnetic Relaxation Study Laszlo Sturz and Andreas Dölle 5061-5070 Mechanism of the Major Orientation Polarization in Alcohols, and the Effects of Steric Hindrance-, and Dilution-Induced Decrease on H-Bonding O. E. Kalinovskaya and J. K. Vij , G. P. Johari 5071-5080 Real-Time Probing of Intramolecular Vibrational Energy Redistribution and Intermolecular Vibrational Energy Transfer of Selectively Excited CH2I2 Molecules in Solution Ales Charvat, Jens A[Image]mann, and Bernd Abel , Dirk Schwarzer 5081-5095 Impulsive Control of Ground Surface Dynamics of I3- in Solution Erez Gershgoren, J. Vala, R. Kosloff, and S. Ruhman
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
5096-5105 A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler-Natta Heterogeneous Catalysis Mauro Boero, Michele Parrinello, Horst Weiss, and Stephan Hüffer 5106-5110 On the Photochemistry of Purine Nucleobases Eyal Nir, Karl Kleinermanns, Louis Grace, and Mattanjah S. de Vries 5111-5118 Electronic Spectroscopy of Jet-Cooled 1,2'-Binaphthyl Fangtong Zhang, Ondrej Votava, Anthony R. Lacey, and Scott H. Kable 5119-5122 Analysis of Oligosaccharide Conformation by NMR Spectroscopy Utilizing 1H,H and 1H,13C Residual Dipolar Couplings in a Dilute Liquid Crystalline Phase Kristina Lycknert, Arnold Maliniak, and Göran Widmalm [
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
5123-5130 Kinetic and Product Study of the Cl-Initiated Oxidation of 1,2,3-Trichloropropane (CH2ClCHClCH2Cl) I. Voicu, I. Barnes, and K. H. Becker , T. J. Wallington , Y. Inoue and M. Kawasaki 5131-5136 Kinetics of the Reactions of Cl(2P1/2) and Cl(2P3/2) Atoms with C2H6, C2D6, CH3F, C2H5F, and CH3CF3 at 298 K Kanami Hitsuda, Kenshi Takahashi, and Yutaka Matsumi , Timothy J. Wallington 5137-5145 Water-Mediated Proton Transfer: A Mechanistic Investigation on the Example of the Hydration of Sulfur Oxides Thomas Loerting and Klaus R. Liedl 5146-5154 Atmospheric Oxidation Mechanism of Methyl Formate T. J. Wallington and M. D. Hurley , T. Maurer, I. Barnes, and K. H. Becker , G. S. Tyndall and J. J. Orlando , A. S. Pimentel , M. Bilde 5155-5164 Diffusion Kinetics of HCl Hydrates in Ice Measured Using Infrared Laser Resonant Desorption Depth-Profiling Frank E. Livingston and Steven M. George 5165-5177 Heterogeneous Reaction of HOI with Sodium Halide Salts Juliane C. Mössinger and R. Anthony Cox 5178-5187 Uptake and Reaction of ClONO2 on NaCl and Synthetic Sea Salt Michael E. Gebel and Barbara J. Finlayson-Pitts 5188-5196 Quantification of the Tropospheric Removal of Chloral (CCl3CHO): Rate Coefficient for the Reaction with OH, UV Absorption Cross Sections, and Quantum Yields Ranajit K. Talukdar, Abdelwahid Mellouki, James B. Burkholder, Mary K. Gilles, Georges Le Bras, and A. R. Ravishankara
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
5197-5205 Internal Coordinate Couplings and Symmetry Properties: The Search of a Conical Seam in Protonated Oxygen M. Ceotto and F.A. Gianturco 5206-5211 Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4'-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives J. Cornil, N. E. Gruhn, D. A. dos Santos, M. Malagoli, P. A. Lee, S. Barlow, S. Thayumanavan, S. R. Marder, N. R. Armstrong, and J. L. Brédas 5212-5220 Isomer Identification for Fullerene C84 by 13C NMR Spectrum: A Density-Functional Theory Study Guangyu Sun and Miklos Kertesz 5221-5231 Gas-Phase Specific Reactivity of Isomeric 1,3-Benzodithiole Anions: Tandem Mass Spectrometry and DFT Theoretical Studies Yves Gimbert, Roger Arnaud, Edmond de Hoffman, and J. C. Tabet 5232-5241 Intramolecular Effects and Relative Stabilities of Conformers of Gaseous Glycine L. F. Pacios , O. Gálvez and P. C. Gómez 5242-5254 Ground and Excited States of Zinc Phthalocyanine Studied by Density Functional Methods G. Ricciardi and A. Rosa , E. J. Baerends 5255-5259 Simple Estimation of Electron Correlation Energies for Alkali Metal Diflouride Molecules Shuping Zhuo, Jichong Wei, and Guanzhi Ju 5260-5265 Thermal Decomposition Pathways and Rates for Dimethylaluminum Hydride Stephen P. Walch and Christopher E. Dateo 5266-5271 A Computational Study of Neutral and Charged Pyrroles. Functionalization of 1-Phenylpyrrole and 2,5-Dimethyl-1-phenylpyrrole with Electron Donating Methylsulfanyl Groups Carlos Alemán, Victor M. Domingo, and Luis Juliá 5272-5279 Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections Frederico V. Prudente, Antonio Riganelli, and António J. C. Varandas 5280-5291 Topological Analysis of Chemical Bonding in Cyclophosphazenes Victor Luańa,* A. Martin Pendás, and Aurora Costales , Gabino A. Carriedo and Francisco J. García-Alonso 5292-5297 Evidence of C-HˇˇˇO Hydrogen Bonds in Liquid 4-Ethoxybenzaldehyde by NMR and Vibrational Spectroscopies M. P. M. Marques, A. M. Amorim da Costa, and Paulo J. A. Ribeiro-Claro 5298-5303 Vicinal NMR Proton-Proton Coupling Constants. An NBO Analysis Angel L. Esteban, Maria P. Galache, and Francisco Mora , Ernesto Díez, Jorge Casanueva, and Jesús San Fabián , Verónica Barone, Juan E. Peralta, and Ruben H. Contreras
GENERAL PHYSICAL CHEMISTRY
5304-5308 Selective Oxidation of Methane to Methanol and Formaldehyde with Nitrous Oxide in a Dielectric-Barrier Discharge-Plasma Reactor Hiroshige Matsumoto, Shuji Tanabe, Kenji Okitsu, Yuji Hayashi, and Steven L. Suib