The Journal of Physical Chemistry A, 2001, V 105, N 18, 10 May.

LETTERS

 4383-4386 
Magnetic Orientation and Magnetic Properties of a Single Carbon
Nanotube M. Fujiwara, E. Oki, M. Hamada, and Y. Tanimoto , 
I. Mukouda and Y. Shimomura 

FEATURE ARTICLE

 4387-4394 
Using the Phase of Light as a Photochemical Tool Robert J.
Gordon and Langchi Zhu , Tamar Seideman 

ARTICLES

DYNAMICS AND RELAXATION

 4395-4402 Dynamics Study of the OH + O2 Branching Atmospheric Reaction.
2. Influence of Reactants Internal Energy in HO2 and O3
Formation P. J. S. B. Caridade, L. Zhang, J. D. Garrido, and A. J. C. Varandas*

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

4403-4409 
Cobalt Carbonyl Nitrosyl Complexes: Matrix Infrared Spectra and
Density Functional Calculations Xuefeng Wang and Lester Andrews

 4410-4417 
Reactions of Niobium and Tantalum Oxide Cluster Cations and
Anions with n-Butane K. A. Zemski, D. R. Justes, R. C. Bell,
and A. W. Castleman, Jr. 

 4418-4429 
Vibrational Study of Organometallic Complexes with Thiophene
Ligands: Models for Adsorbed Thiophene on Hydrodesulfurization
Catalysts Patrick Mills, Scott Korlann, and Mark E. Bussell ,
Michael A. Reynolds, Maxim V. Ovchinnikov, and Robert J.
Angelici , Christoph Stinner, Thomas Weber, and Roel Prins

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 4430-4439 
Test of Reaction Kinetics Using Both Differential Scanning and
Accelerating Rate Calorimetries As Applied to the Reaction of
LixCoO2 in Non-aqueous Electrolyte D. D. MacNeil and J. R. Dahn

 4440-4445 
Night-time Atmospheric Loss Process for Unsaturated Aldehydes:
Reaction with NO3 Radicals B. Cabañas, S. Salgado, P. Martín,
M. T. Baeza, and E. Martínez 

 4446-4457 
Mechanism of HOx Formation in the Gas-Phase Ozone-Alkene
Reaction. 2. Prompt versus Thermal Dissociation of Carbonyl
Oxides to Form OH Jesse H. Kroll, Shailesh R. Sahay, and James
G. Anderson , Kenneth L. Demerjian , Neil M. Donahue

 4458-4469 
Reaction Path of a sub-200 fs Photochemical Electrocyclic
Reaction M. Garavelli, C. S. Page, P. Celani, M. Olivucci, W.
E. Schmid, S. A. Trushin, and W. Fuss 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 4470-4479 
C-H···X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with
First- and Second-Row Hydrides 
Michael Hartmann, Stacey D. Wetmore, and Leo Radom 

 4480-4487 
Absorption and Electroabsorption Spectra of
[(NH3)5Ru(4,4'-bipyridine)Ru(NH3)5]4+ in Water by ab Initio
Calculations Ivo Cacelli, Alessandro Ferretti, and Alessandro Toniolo 

 4488-4494 
First ab Initio and Density Functional Study on the Structure,
Bowl-to-Bowl Inversion Barrier, and Vibrational Spectra of the
Elusive C3v-Symmetric Buckybowl: Sumanene, C21H12 
U. Deva Priyakumar and G. Narahari Sastry 

 4495-4503 
An Investigation of the Structures, Vibrational Spectra, and
Relative Energetics of CH3COBrO3 Isomers 
Sujata Guha and Joseph S. Francisco 

 4504-4516 
Structures, Intramolecular Rotation Barriers, and
Thermochemical Properties of Radicals Derived from H Atom Loss
in Mono-, Di-, and Trichloromethanol and Parent Chloromethanols
Hongyan Sun and Joseph W. Bozzelli 

 4517-4523 
Implications of Intramolecular OH···Se Hydrogen Bonding and
CH···O Interaction in the Conformational Stabilization of
2-(Methylseleno)ethanol Studied by Vibrational Spectroscopy and
Density Functional Theory Takanori Harada, Hiroshi Yoshida,
Keiichi Ohno, and Hiroatsu Matsuura , Jian Zhang, Michio
Iwaoka, and Shuji Tomoda 

 4524-4534 
Looking at Chemical Bonding from Coulomb and Exchange
Correlations in NAOs Padeleimon Karafiloglou 

 4535-4540 
Reactions of Phenyl Cations with Methanol and Methyl Fluoride
Igor S. Ignatyev , Tom Sundius 

 4541-4545 
Structure and Bonding in a Series of Neutral and Cationic
Transition Metal-Benzene [Image]6 Complexes
[M([Image]6-C6H6)]n+ (M = Ti, V, Cr, Fe, Co, Ni, and Cu).
Correlation of Charge Transfer with the Bathochromic Shift of
the E1 Ring Vibration 
Patrick Chaquin, Dominique Costa, Christine Lepetit, and Michel Che 

 4546-4557 
Quantum Chemical Study on Oxygen-17 and Nitrogen-14 Nuclear
Quadrupole Coupling Parameters of Peptide Bonds in
[Image]-Helix and [Image]-Sheet Proteins Maricel Torrent,
Danielle Mansour, Edmund P. Day, and Keiji Morokuma

 4558-4562 
Theoretical Study of the Electronic Spectrum and ESR of the
CH2OH Radical Feiwu Chen and Ernest R. Davidson 

 4563-4573 
Combining Theory and Experiment to Interpret the EPR Spectra of
VO2+-Exchanged Zeolites Patrick J. Carl, Sara L. Isley, and Sarah C. Larsen 

GENERAL PHYSICAL CHEMISTRY

 4574-4578 
Effect of Pressure on the Intersystem Crossing between the
Encounter Complex Pairs Involved in Triplet-Triplet
Annihilation of 2-Acetonaphthone in Liquid Solution Masami
Okamoto, Takashi Teratsuji, Yoshinori Tazuke, and Satoshi Hirayama 

 4579-4584 
Interaction of Propargyl Cation with Tetrahydrofuran:
Thermodynamics, Kinetics, and Biological Relevance Pogban
Toure, Steven Myer, and Gagik G. Melikyan