The Journal of Physical Chemistry A, 2001, V 105, N 13, 5 April.

LETTERS

 2925-2928
 Laser Excitation Spectra of Large Alkoxy Radicals Containing
5-12 Carbon Atoms Christopher C. Carter, Sandhya
Gopalakrishnan, Jeffrey R. Atwell, and Terry A. Miller

 2929-2932
 Coherent Response of Hydrogen Bonds in Liquids Probed by
Ultrafast Vibrational Spectroscopy Jens Stenger, Dorte Madsen,
Jens Dreyer, Erik T. J. Nibbering, Peter Hamm, and Thomas
Elsaesser 
 
 2933-2935
 The Effect of Criegee-Intermediate Scavengers on the OH Yield
from the Reaction of Ozone with 2-methylbut-2-ene David
Johnson, Alison G. Lewin, and George Marston 

 2936-2941
 How Well Can Hybrid Density Functional Methods Predict
Transition State Geometries and Barrier Heights? Benjamin J.
Lynch and Donald G. Truhlar 

FEATURE ARTICLE

 2942-2955 The Semiclassical Initial Value Representation: A Potentially
Practical Way for Adding Quantum Effects to Classical Molecular
Dynamics Simulations William H. Miller  

ARTICLES

DYNAMICS AND RELAXATION

 2956-2960
 Experimental and Theoretical Studies of the Reactions of
Excited Calcium Atoms with Ethyl and n-Propyl Bromides Ke-Li
Han, Li Zhang, Da-Li Xu, Guo-Zhong He, and Nan-Quan Lou

 2961-2966
 Time-Domain Observation of External Magnetic Field Effects on
the Delayed Fluorescence of
N,N,N',N'-Tetramethyl-1,4-phenylenediamine in Alcoholic
Solution Yohei Iwasaki, Kiminori Maeda, and Hisao Murai

 2967-2972
 2D-Measurement of Penning Ionization Cross Section upon
Molecular Orientation and Collision Energy in Ar(3P2,0) + CHCl3
Crossed Beam Reaction Masanori Yamato, Hiroshi Ohoyama, and
Toshio Kasai 
 
 2973-2979
 Experimental and Theoretical Studies of the VUV Photoionization
of Chloropropylene Oxide Fuyi Liu, Chengxiang Li, Guohua Wu,
Hui Gao, Fei Qi, Luisi Sheng, and Yunwu Zhang , Shuqin Yu ,
Siu-Hung Chien and Wai-Kee Li 

 2980-2988
 Evidence for a Continuous Transition from Nonadiabatic to
Adiabatic Proton Transfer Dynamics in Protic Liquids Boiko
Cohen and Dan Huppert 

 2989-2996
 Solvent Effect on Rotational Relaxation Time of Ammonium Ion
Yuichi Masuda 
 
 2997-3007
 Reaction Pathways of the Electron Transfer from Photoexcited
10-Methylphenothiazines to Electron Acceptors in Polar
Solvents. Effects of Magnetic Fields and Heavy Atoms on
Efficiency of Free Ion Formation Eriko Shimada, Masae Nagano,
Makio Iwahashi, Yukie Mori, Yoshio Sakaguchi, and Hisaharu Hayashi 

 3008-3015
 Density Functional Study of Reactions of Phenoxides with
Polycarbonate P. Ballone and R. O. Jones  

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 3016-3021
 Microscopic Structure in a Shpol'skii System: A Single-Molecule
Study of Dibenzanthanthrene in n-Tetradecane Andreas Bloess,
Yannig Durand, Michio Matsushita, Rogier Verberk, Edgar J. J.
Groenen, and Jan Schmidt 

 3022-3028
 Line Broadening and Line Shifts in One- and Two-Photon
Single-Molecule Spectra D. Walser, G. Zumofen, A. Renn, and T.
Plakhotnik 
 
 3029-3033
 Raman and Fluorescence Spectra of Size-Selected,
Matrix-Isolated C14 and C18 Neutral Carbon Clusters Gregory A.
Rechtsteiner, Christian Felix, Adina K. Ott, Oliver Hampe,
Richard P. Van Duyne, Martin F. Jarrold, and Krishnan Raghavachari 
 
 3034-3038
 Vibronic Spectroscopy of Benzyl-Type Radicals: Jet-Cooled
o-Fluorobenzyl Radical in the D1 [Image] D0 Transition Sang Kuk
Lee and Sang Kyu Lee 

 3039-3041
 Observation of Perfluoromethylnitrene in Cryogenic Matrixes
Nina P. Gritsan, Igor Likhotvorik, Zhendong Zhu, and Matthew S.Platz 

 3042-3051
 A Spectroscopic and Theoretical Investigation of Charge
Transfer Complexes between Silver and Nitric Oxide: Infrared
Spectra and Density Functional Calculations of AgNO+,0,- and
Agx(NO)y Clusters (x, y = 1, 2) in Solid Argon and Neon Angelo
Citra and Lester Andrews 

 3052-3063
 Observed and Calculated Infrared Spectra of Pd(H2)1,2,3
Complexes and Palladium Hydrides in Solid Argon and Neon Lester
Andrews, Xuefeng Wang, Mohammad Esmaïl Alikhani, and Laurent
Manceron 
 
 3064-3070
 Structure and Dynamics of Maleic Anhydride Stewart F. Parker,
Chick C. Wilson, John Tomkinson, David A. Keen, and Kenneth
Shankland , Anibal J. Ramirez-Cuesta and Philip C. H. Mitchell
, Alastair J. Florence and Norman Shankland 

 3071-3076
 Pressure and Temperature Dependence of the 7F0 [Image] 5D0
Excitation Spectrum of Europium(III) as a Probe of the
Thermodynamics and Solution Structure of Complexes of
Europium(III) with Polyaminocarboxylate Ligands Christine L.
Maupin, Anna Mondry, Leslie Leifer, and James P. Riehl

 3077-3086
 Infrared Spectroscopic Study on Photolysis of Ethyl Iodide in
Solid Parahydrogen: Perdeuterated Iodide System Norihito
Sogoshi, Tomonari Wakabayashi, Takamasa Momose, and Tadamasa Shida 

 3087-3095
 Matrix Isolation Infrared and ab Initio Study of the 1:1
Complexes of Cyclopentadiene with Nitrogen and Oxygen Bases:
C-H···N(O) Hydrogen Bonding Involving an sp3-Hybridized Carbon
Mark A. Hilfiker, Erin R. Mysak, and Cindy Samet , Andy Maynard

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 3096-3106
 Heterogeneous Reactivity of Gaseous Nitric Acid on Al2O3,
CaCO3, and Atmospheric Dust Samples: A Knudsen Cell Study F.
Hanisch and J. N. Crowley 

 3107-3122
 Kinetics of Reactions of H Atoms With Methane and Chlorinated
Methanes Mikhail G. Bryukov, Irene R. Slagle, and Vadim D.Knyazev 

 3123-3131
 Zero-Order Conversion Kinetics of Dilithium Adduct of Diphenyl
Acetylene: Enhanced Stationary State Approximation Claude M.
Penchina , Michael Szwarc 

 3132-3139
 Is the H2OCl+ Ion a Viable Intermediate for the Hydrolysis of
ClONO2 on Ice Surfaces? Roberto Bianco, Ward H. Thompson,
Akihiro Morita, and James T. Hynes 

 3140-3147 
A Theoretical Study of the Gas-Phase Pyrolysis of 2-Azidoacetic
Acid M. Natália D. S. Cordeiro, António A. Dias, M. Lourdes
Costa, and José A. N. F. Gomes 

 3148-3157
 Thermal Reactions of Isodihydrobenzofuran: Experimental Results
and Computer Modeling Assa Lifshitz,* Aya Suslensky, and Carmen Tamburu 
 
 3158-3166 Reversible Photoionization in Liquid Solutions A. I. Burshtein
, K. L. Ivanov 

 3167-3175
 Kinetic Study of the Reactions of BrO Radicals with HO2 and DO2
Yuri Bedjanian, Véronique Riffault, and Gilles Poulet

 3176-3181
 Sonolysis of 2,4-Dichlorophenoxyacetic Acid in Aqueous
Solutions. Evidence for [Image]OH-Radical-Mediated Degradation
Julie Peller, Olaf Wiest, and Prashant V. Kamat 

 3182-3189
 CO Chemiluminescence and Kinetics of the C2 + O2 Reaction
Arthur Fontijn, Abel Fernandez, Aleksandra Ristanovic, Mai Y.
Randall, and Jerome T. Jankowiak 

 3190-3195
 Sulfite Stabilization and Reduction of the Aqueous Mercuric
Ion: Kinetic Determination of Sequential Formation Constants
Lisa L. Van Loon, Elizabeth A. Mader, and Susannah L. Scott

 3196-3204
 Kinetics of the Reactions of Allyl and Propargyl Radicals with
CH3 Vadim D. Knyazev and Irene R. Slagle 

 3205-3213
 Infrared Frequency-Modulation Probing of Product Formation in
Alkyl + O2 Reactions: II. The Reaction of C3H7 with O2 between
296 and 683 K John D. DeSain, Eileen P. Clifford, and Craig A.
Taatjes 
 
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 3214-3220
 Delocalization of Electrons in Molecules Rainer Herges and
Daniel Geuenich 
 
 3221-3225
 Conformational Stabilization of 1,3-Benzodioxole: Anomeric
Effect by Natural Bond Orbital Analysis Seongho Moon and
Younghi Kwon , Jaebum Lee and Jaebum Choo 

3226-3231
 Enthalpy Surfaces for Hydrogen Atom Transfer in a Molecular
Crystal V. A. Tikhomirov, A. V. Soudackov, and M. V. Basilevsky

 3232-3239
 Ab initio Based Configuration Interaction Study of the
Electronic Spectrum of GeS Antara Dutta, Surya Chattopadhyaya,
and Kalyan Kumar Das

 3240-3248
 DFT Modeling of Chemical Vapor Deposition of GaN from
Organogallium Precursors. 1. Thermodynamics of Elimination
Reactions Alexey Y. Timoshkin , Holger F. Bettinger and Henry
F. Schaefer, III 

 3249-3258
 DFT Modeling of Chemical Vapor Deposition of GaN from
Organogallium Precursors. 2. Structures of the Oligomers and
Thermodynamics of the Association Processes Alexey Y. Timoshkin
, Holger F. Bettinger and Henry F. Schaefer III 

 3259-3268
 Steric Effects in SN2 Reactions. The Influence of
Microsolvation Adel Ahmed Mohamed and Frank Jensen

3269-3276
 Quantum Chemical Descriptions of FOOF: The Unsolved Problem of
Predicting Its Equilibrium Geometry Elfi Kraka, Yuan He, and
Dieter Cremer 
 
 3277-3283
 Carbon-13 NMR Chemical Shifts of Dimeric Model Compounds of
Poly(propylene Oxide): A Proof of Existence of the (C-H)···O
Attraction Yuji Sasanuma, Taisuke Iwata, Yasukazu Kato, and
Haruhisa Kato , Takashi Yarita and Shinichi Kinugasa , Robert V. Law 

3284-3299
 A Theoretical Investigation of the Triplet Carbon Atom C(3P) +
Vinyl Radical C2H3(2A') Reaction and Thermochemistry of C3Hn (n
= 1-4) Species Thanh Lam Nguyen, Alexander M. Mebel, and Ralf I. Kaiser  

 3300-3310
 Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in
Water Bernd Ensing, Evert Jan Meijer, P. E. Blöchl, and Evert Jan Baerends 
 
 3311-3327
 The Optical Spectra of NiP, NiPz, NiTBP, and NiPc: Electronic
Effects of Meso-tetraaza Substitution and Tetrabenzo Annulation
A. Rosa and G. Ricciardi , E. J. Baerends and S. J. A van Gisbergen 

3328-3339
 Electron-Spin Magnetic Moment (g Factor) of X2[Image]+ Diatomic
Radicals MX(±) with Nine Valence Electrons (M = Be, B, Mg, Al;
X = N, O, F, P, S, Cl). An ab Initio Study Pablo J. Bruna and
Friedrich Grein 
 
 3340-3358
 The Geometric and Electronic Structures of Niobium Carbon
Clusters Hugh Harris and Ian Dance  

 3359-3364
 Dynamics of the H + O2 [Image] O + OH Chain-Branching Reaction:
Accurate Quantum Mechanical and Experimental Absolute Reaction
Cross Sections Mohammed Abu Bajeh, Evelyn M. Goldfield,
Alexander Hanf, Christoph Kappel, Anthony J. H. M. Meijer,
Hans-Robert Volpp, and Jürgen Wolfrum  

 3365-3370
 Heisenberg Hamiltonian for Poly-ynes. Extraction and Tests
Rachida Ghailane, Jean Paul Malrieu, and Daniel Maynau

 3371-3378
 An ab Initio Study of Anharmonicity and Field Effects in
Hydrogen-Bonded Complexes of the Deuterated Analogues of HCl
and HBr with NH3 and N(CH3)3 Joseph Bevitt, Karena Chapman,
Deborah Crittenden, and Meredith J. T. Jordan , Janet E. Del Bene 

 3379-3387
 Thiouracils: Acidity, Basicity, and Interaction with Water
Eugene Kryachko, Minh Tho Nguyen, and Thérèse Zeegers-Huyskens

 3388-3399 Theoretical Study on Reaction Mechanism of the Methylidyne
Radical with Nitrogen Dioxide Yu-guo Tao, Yi-hong Ding,
Ze-sheng Li, Xu-ri Huang, and Chia-Chung Sun 

 3400-3406
 High-Resolution Inner-Shell Photoabsorption and Dissociation of
Ozone S. Stranges , M. Alagia , G. Fronzoni and P. Decleva

 3407-3416
 Theoretical Bond Energies: A Critical Evaluation Kai Exner and
Paul von Ragué Schleyer 

GENERAL PHYSICAL CHEMISTRY

 3417-3424
 U-Shaped Donor [Bridge] Acceptor Systems with Remarkable Charge
Transfer Fluorescent Properties: An Experimental and
Computational Investigation Mattijs Koeberg, Mattijs de Groot,
Jan W. Verhoeven, Nigel R. Lokan, Michael J. Shephard, and
Michael N. Paddon-Row 

 3425-3427
 Thermochromism of Salicylideneanilines in Solution:
Aggregation-controlled Proton Tautomerization Keiichiro Ogawa,
Jun Harada, Toshikatsu Fujiwara, and Shiori Yoshida

COMMENTS

 3428-3429
 Comment on "Phantom Activation Volumes" William J. le Noble and
Tsutomu Asano 

 3430-3432
 Reply to "Comment on Phantom Activation Volumes" Raymond A.
Firestone and Kevin A. Swiss