The Journal of Physical Chemistry A, 2001, V 105, N 2, 18 January.

FEATURE ARTICLE

 293-307 
The Effective Fragment Potential Method: A QM-Based MM Approach
to Modeling Environmental Effects in Chemistry Mark S. Gordon,
Mark A. Freitag, and Pradipta Bandyopadhyay , Jan H. Jensen and
Visvaldas Kairys , Walter J. Stevens 

ARTICLES

DYNAMICS AND RELAXATION

 308-314 
Investigation of CO2/Fluorine Interactions through the
Intermolecular Effects on the 1H and 19F Shielding of CH3F and
CHF3 at Various Temperatures and Pressures Clement R. Yonker and
Bruce J. Palmer 

 315-318 
Photodissociation of Partially Fluorinated Alkyl Iodides in Their
A-Band K. Kavita and Puspendu K. Das 

 319-324 
NO (v' ' = 0) Rotational Distributions from the Photodissociation
of Organometallic Nitrosyls in the Charge Transfer Region Jeffrey
A. Bartz, Shino Odawara, Sarah A. Collier, Karl M. Meisel, Kevin
P. Burke, James J. Cekola, and George E. Leroi 

 325-332 
Solvent Dependence of Charge Separation and Charge Recombination
Rates in Porphyrin-Fullerene Dyad Hiroshi Imahori, Mohamed E.
El-Khouly, Mamoru Fujitsuka, Osamu Ito, Yoshiteru Sakata, and
Shunichi Fukuzumi 

 333-339 
Ultrafast Photodissociation Dynamics of Ni(CO)4 W. Fuss, W. E.
Schmid, and S. A. Trushin 

 340-348 
Direct Measurements of the Charge-Recombination Dynamics of
Geminate Ion Pairs Formed upon Electron-Transfer Quenching at
High Donor Concentration Eric Vauthey 

 349-353 
Collision-Induced Dissociation of Nitrobenzene Molecular Cations
at Low Energies by Crossed-Beam Tandem Mass Spectrometry Rahul
Chawla, Anil Shukla, and Jean Futrell 

 354-362 
Photofragment Translational Spectroscopy of
1-Bromo-3-fluorobenzene and 1-Bromo-4-fluorobenzene at 266 nm
Xi-Bin Gu, Guang-Jun Wang, Jian-Hua Huang, Ke-Li Han, Guo-Zhong
He, and Nan-Quan Lou 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 363-373 
Conformational Analysis, Barriers to Internal Rotation, ab Initio
Calculations, and Vibrational Assignment of 4-Fluoro-1-butyne
Gamil A. Guirgis, Xiaodong Zhu, Stephen Bell, and James R. Durig

374-377 
Field Ionization of Aliphatic Ketones by Intense Femtosecond
Laser Chengyin Wu, Yijia Xiong, Na Ji, Yong He, Zhen Gao, and
Fan'ao Kong 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 378-382 
Kinetic Study on Reactions of 1- and 2-Methylvinoxy Radicals with
O2 Tatsuo Oguchi, Akira Miyoshi, Mitsuo Koshi, Hiroyuki Matsui,
and Nobuaki Washida 

 383-391 
Cyano, Amino, and Trifluoromethyl Substituent Effects on the
Claisen Rearrangement Viktorya Aviyente , K. N. Houk

392-398 
Photodissociation of Nitric Oxide from Nitrosyl Metalloporphyrins
in Micellar Solutions Haruna Adachi, Hirotaka Sonoki, Mikio
Hoshino, Masanobu Wakasa, and Hisaharu Hayashi , Yoshio Miyazaki

399-409 
Elementary Processes in Photoinduced Proton Transfers in
2-Hydroxy-1-(N-morpholinomethyl)naphthalene and
7-Hydroxy-8-(N-morpholinomethyl)quinoline in Liquid Solutions
Erik J. A. de Bekker, Audrius Pugzlys, and Cyril A. G. O. Varma

410-415 
Effects of Noise and Coupling on the Spatiotemporal Dynamics in a
Linear Array of Coupled Chemical Reactors Shi Zhong and Houwen Xin 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 416-425 
g- and A-Tensor Calculations in the Zero-Order Approximation for
Relativistic Effects of Ni Complexes [Image] and Ni(CO)3H as
Model Complexes for the Active Center of [NiFe]-Hydrogenase
Matthias Stein, Erik van Lenthe, Evert J. Baerends, and Wolfgang Lubitz 

 426-431 
Quantum Chemistry Investigation on the Dihydrogen Bond between
Silicane and Ammonium Wei-Liang Zhu, Chum Mok Puah, Xiao-Jian
Tan, Hua-Liang Jiang, and Kai-Xian Chen 

 432-441 
A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion
Decompositions. 1. H2 and CH4 Eliminations of the Methoxide,
Ethoxide, Isopropoxide, and tert-Butoxide Anions S.-W. Chiu ,
Justin Kai-Chi Lau and Wai-Kee Li 

 442-450 
Correlation between Energy, Polarizability, and Hardness Profiles
in the Isomerization Reaction of HNO and ClNO E. Sicilia and N.Russo , T. Mineva 

 451-458 
Excitation Energies from Time-Dependent Density Functional Theory
for Linear Polyene Oligomers: Butadiene to Decapentaene Chao-Ping
Hsu, So Hirata, and Martin Head-Gordon 

 459-464 
Quantum Thermal Annealing with Renormalization: Application to a
Frustrated Model Protein Yong-Han Lee and B. J. Berne

465-470 
Tetrazane: Hartree-Fock, Gaussian-2 and -3, and Complete Basis
Set Predictions of Some Thermochemical Properties of N4H6 David W. Ball 

 471-477 
Theoretical Study of OH-O2-Isoprene Peroxy Radicals Wenfang Lei
and Renyi Zhang , W. Sean McGivern, Agnes Derecskei-Kovacs, and
Simon W. North 

 478-483 
Theoretical Calculations on the NCCP Potential Energy Surface
Ohyun Kwon and Michael L. McKee 

 484-493 
Dipole Moments of Partially Bound Lewis Acid-Base Adducts D. L.
Fiacco, Y. Mo, S. W. Hunt, M. E. Ott, A. Roberts, and K. R.Leopold 

 494-500 
Ab Initio Characterization of the Structure, Vibrational, and
Energetic Properties of Br-·HOCl, Cl-·HOBr, and Br-·HOBr Anionic
Complexes Bradley A. Flowers and Joseph S. Francisco

501-505 
Conformations and Thermodynamic Properties of Sulfur Homocycles.
1. The S5, S6, S7, and S8 Molecules Jerzy Cioslowski, Agnieszka
Szarecka, and David Moncrieff 

 506-510 
A Born-Oppenheimer Ab Initio Quantum Mechanical/Molecular
Mechanical Molecular Dynamics Simulation on Preferential
Solvation of Na+ in Aqueous Ammonia Solution Anan Tongraar and
Bernd Michael Rode 

 511-513 
Chemical Reactivity and Selectivity: Local HSAB Principle versus
Frontier Orbital Theory P. K. Chattaraj 

ADDITIONS AND CORRECTIONS

 514-514 Decimated Signal Diagonalization for Fourier Transform
Spectroscopy D[Image]. Belki[Image], P. A. Dando, J. Main, Howard
S. Taylor, and S. K. Shin: