The Journal of Physical Chemistry A, 2001, V 105, N 37, 20 September.

ARTICLES

DYNAMICS AND RELAXATION

8385-8392
Resonance Raman and ab Initio Studies of the Electronic Transitions of Aqueous 
Azide Anion 
Mark R. Waterland and Anne Myers Kelley 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

8393-8398
A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer 
Anders Engdahl, Bengt Nelander, and Gunnar Karlström 

8399-8402
Vibrational Effects on the F-F Spin-Spin Coupling Constant 
(2hJF-F) in FHF- and 
FDF- 
Janet E. Del Bene, Meredith J. T. Jordan, S. Ajith Perera, and Rodney J. 
Bartlett 

8403-8412
Fragmentation of Energy-Selected SF5CF3+ Probed 
by Threshold Photoelectron Photoion Coincidence Spectroscopy: Bond Dissociation 
Energy of SF5-CF3 and Its Atmospheric 
Implications 
R. Y. L. Chim, R. A. Kennedy, R. P. Tuckett, and Weidong Zhou, G. K. Jarvis,
D. J. Collins and P. A. Hatherly 

8413-8416
Matrix and Time-Resolved Infrared Spectroscopy of Chloro-p-nitrophenylcarbene 
and Related Species 
Meng-Lin Tsao, Zhendong Zhu, and Matthew S. Platz 

8417-8422
Kinetic and Thermodynamic Investigations of the Photochromism and 
Solvatochromism of Semipermanent Merocyanines 
A. V. Metelitsa, J. C. Micheau, N. A. Voloshin, E. N. Voloshina, and 
V. I. Minkin 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

8423-8427
Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and 
Water 
Francesco Mercuri, Christopher J. Mundy, and Michele Parrinello 

8428-8433
Study of the Perpendicular Band Intensities of the CH Chromophore in 
CHCl3, CHBr3, and CHI3 with Three-Dimensional 
Dipole Moment Surface from Density Functional Calculations 
Sheng-Gui He, Lan-Feng Yuan, Hai Lin, and Qing-Shi Zhu, Xiao-Gang Wang 

8434-8439
A Unified Electron Transfer Model for the Different Precursors and Excited 
States of the Hydrated Electron 
Tak W. Kee, Dong Hee Son, Patanjali Kambhampati, and Paul F. Barbara 

8440-8444
Diffusion Coefficients in Cold Sulfuric Acid Solution 
J. G. Klen, M. W. Kristiansen, C. J. Nielsen, E. J. Pedersen, L. R. Williams, 
And T. Pedersen 

8445-8448
Size-Dependent Switching of the Spatiotemporal Structure between a Traveling 
Wave and Global Rhythm 
Ryoichi Aihara and Kenichi Yoshikawa 

8449-8455
Direct Measurement of the Rate Constant for the CH2(3B1) + CH3 Reaction at 300 K 
Baoshan Wang and Christopher Fockenberg 

8456-8464
Guided Ion Beam Studies of the Reactions of Fe+ and Co+ 
with CS2 and COS 
Chad Rue and P. B. Armentrout, Ilona Kretzschmar, Detlef Schröder, and 
Helmut Schwarz 

8465-8487
Molecular Mechanics for Chemical Reactions:  A Standard Strategy for Using 
Multiconfiguration Molecular Mechanics for Variational Transition State Theory 
with Optimized Multidimensional Tunneling 
Titus V. Albu, José C. Corchado, and Donald G. Truhlar 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

8488-8494
Barrier to Rotation around the Csp2-
Csp2 Bond of the Ketoaldehyde Enol 
Ether MeC(O)CH=CH-OEt As Determined by 13C NMR and ab Initio 
Calculations 
Hans-Christian Siebert, Emad Tajkhorshid, and Janusz Dabrowski 

8495-8499
Use of DFT Methods for the Calculation of the Entropy of Gas Phase Organic 
Molecules:  An Examination of the Quality of Results from a Simple Approach 
J. Peter Guthrie 

8500-8503
Structural and Electronic Properties of an Azamacrocycle, C26H18N6 
K. Doll and G. Zwicknagl 

8504-8509
Ion Pairs in Polymer Electrolytes Revisited:  An Ab Initio Study 
Patrik Johansson and Per Jacobsson 

8510-8515
Structure and Binding Energies of Monohydrated Cd and Cd2+ 
Edmond P. F. Lee, Pavel Soldán, and Timothy G. Wright 

8516-8532
Understanding the Optical Band Shape:  Coumarin-153 Steady-State Spectroscopy 
Dmitry V. Matyushov and Marshall D. Newton 

8533-8540
Chlorofluoroamines: Ab Initio and DFT Studies on Their Structure, Enthalpies of 
Formation, and Unimolecular Reaction Pathways 
K. R. Shamasundar and E. Arunan 

8541-8553
New Insight into the Nature of Electron Delocalization:  the Driving Forces for 
Distorting the Geometry of Stilbene-Like Species 
Zhong-Heng Yu and Xiao-Qi Peng 

8554-8561
1,10-Phenanthroline and Its Complexes with Magnesium Compounds. 
Disproportionation Equilibria 
Jaana Tammiku, Peeter Burk, and Ants Tuulmets 

8562-8566
Pyramidalized Cycloalkenes (Cyclohexene, Cycloheptene, and cis-Cyclooctene):  An 
MM4 and ab Initio Study 
Vladimir S. Mastryukov, Kuo-Hsiang Chen and Norman L. Allinger 

8567-8578
Kinetic Isotope Effects and Variable Reaction Coordinates in Barrierless 
Recombination Reactions 
Craig A. Taatjes, Stephen J. Klippenstein 
8579-8587

Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase 
Robert Flammang, Monique Barbieux-Flammang, Emmanuel Gualano, and Pascal Gerbaux
Hung Thanh Le and Minh Tho Nguyen, Frantisek Turecek and Shetty Vivekananda 

8588-8598
(V2O5)n Gas-Phase Clusters (n = 1-
12) Compared to V2O5 Crystal:  DFT Calculations 
Sergei F. Vyboishchikov and Joachim Sauer 

8599-8603
The Electronic Spectrum of H2COH Revisited 
Pablo J. Bruna and Friedrich Grein 

ADDITIONS AND CORRECTIONS

8604-8604
Tellurium(V). A Pulse Radiolysis Study 
U. K. Kläning and K. Sehested: