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