The Journal of Physical Chemistry , 2000, V 104, N 3, 27 January.

LETTERS

443-445 
On the Long-Range Charge Transfer in DNA 
Yuri A. Berlin, Alexander L. Burin, and Mark A. Ratner 

446-450 
How Should We Calculate Transition State Geometries for Radical
Reactions? The Effect of Spin Contamination on the Prediction of
Geometries for Open-Shell Saddle Points 
Yao-Yuan Chuang, Elena L. Coitiño, and Donald G. Truhlar 


ARTICLES

DYNAMICS AND RELAXATION

451-457 
Dielectric Friction and Rotational Diffusion of Hydrogen Bonding
Solutes 
Kathy Wiemers and John F. Kauffman 

458-463 
Kinetic Energy Release Distribution in the Dissociation of
Toluene Molecular Ion. The Tropylium vs Benzylium Story Continues
Jeong Hee Moon, Joong Chul Choe, and Myung Soo Kim

464-471 
[Image],[Image]-Diphenylpolyenes Cabable of Exhibiting Twisted
Intramolecular Charge Transfer Fluorescence: A Fluorescence and
Fluorescence Probe Study of Nitro- and Nitrocyano-Substituted
1,4-Diphenylbutadienes 
Anil K. Singh, Manjula Darshi, and Sriram Kanvah 

472-475 
Microscopic Dynamics of Deterministic Chemical Chaos 
Hongli Wang and Qian-Shu Li 

476-482 
Excited-State Intramolecular Proton Transfer in
2-(2'-Acetamidophenyl)benzimidazole 
Swadeshmukul Santra, G. Krishnamoorthy, and Sneh K. Dogra 

483-489 
Vibrational Line Shifts in Supercritical Fluids
S. A. Egorov and J. L. Skinner 

490-496 
Redox Chemistry of Gaseous Reactants Inside Photoexcited FeAlPO4
Molecular 
Sieve N. Ulagappan and H. Frei 

497-503 
Direct Ab Initio Dynamics Study on a Gas Phase Microsolvated SN2
Reaction of F-(H2O) with CH3Cl 
Hiroto Tachikawa 

 SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

504-508 
Photoelectron Spectroscopy and Theoretical Calculations of SO4-
and HSO4-: Confirmation of High Electron Affinities of SO4 and
HSO4 
Xue-Bin Wang, John B. Nicholas, and Lai-Sheng Wang

509-513 
Conformational Study of 3-Methyltetrahydropyran by (2+1)
Resonance-Enhanced Multiphoton Ionization Spectroscopy 
Dongchan Kim and Tomas Baer 

514-520 
Far-Infrared Spectrum, ab Initio, and DFT Calculations and
Two-Dimensional Torsional Potential Function of Dimethylallene
(3-Methyl-1,2-butadiene) 
Stephen Bell , Peter Groner, Gamil A. Guirgis, and James R. Durig 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

521-529 
Influence of the Collision Energy on the O(1D) + RH [Image] OH(X2
[Image]) + R (RH = CH4, C2H6, C3H8) Reaction Dynamics: A
Laser-Induced Fluorescence and Quasiclassical Trajectory Study
Miguel González, María P. Puyuelo, Jordi Hernando, R. Sayós,
Pedro A. Enríquez, Javier Guallar, and Irene Baños

530-538 
Ring Expansion in Methylene Pyrrole Radicals. Quantum Chemical
Calculations Faina Dubnikova and Assa Lifshitz 

539-551 
Quenching Rate Constants of NCl(a[Image]) at Room Temperature
Kevin B. Hewett, G. C. Manke, II, D. W. Setser, and G. Brewood

552-556 
Acid-Base Chemistry on Crystalline Ice: HCl + NH3 
Christopher J.Pursell, Mona Zaidi, Alexis Thompson, 
Candice Fraser-Gaston, and Eric Vela 

557-561 
Detection of Transient Intermediates in the Photochemical
Reaction of Hydrogen Peroxide with Dimethyl sulfoxide by
Time-Resolved EPR Techniques 
Jonathan R. Woodward, Tien-Sung Lin, Yoshio Sakaguchi, and 
Hisaharu Hayashi 

562-567 
Weighted Quasi-Newton and Variable-Order, Variable-Step Adams
Algorithm for Determining Site-Specific Reaction Rate Constants
Fei He and Alan G. Marshall

568-576 
Charged Species in the Radiolysis of Supercritical CO2 
Nada M.Dimitrijevic, Kenji Takahashi, David M. Bartels, Charles D.
Jonah, and Alexander D. Trifunac 

577-583 
Low-Pressure Study of the Reactions of Br Atoms with Alkenes. 3.
Reactions with 2-Methyl-2-butene, 2,3-Dimethyl-2-butene, and
1-Hexene 
Yuri Bedjanian, Gilles Poulet, and Georges Le Bras

584-588 
Ice Formation in (NH4)2SO4-H2O Particles 
Allan K. Bertram, Thomas Koop, Luisa T. Molina, and 
Mario J. Molina 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

589-595 
Vibronic Coupling and Jahn-Teller Effects in Negatively Charged
Corannulene 
Tokio Yamabe, Kazuyuki Yahara, Takashi Kato, and
Kazunari Yoshizawa 

596-599 
The Ferric Wheel Revisited 
Juan Bruno and R. J. Silbey

600-609 
Structure and Spectra of HOCl(H2O)n Clusters, n = 1-4: A
Theoretical Calculation 
Marta Ortiz-Repiso and Rafael Escribano,P. C. Gómez 

610-617 
The Free Energies of Reactions of Chlorinated Methanes with
Aqueous Monovalent Anions: Application of Ab Initio Electronic
Structure Theory 
Eric J. Bylaska, David A. Dixon, and Andrew R.Felmy 

618-625 
Use of the Resonance Raman Intensities To Check the Density
Functional Theory Derived Force Field of the Free Base Porphine
Mouhsine Tazi, Philippe Lagant, and Gérard Vergoten

626-634 
Dynamics of the OH + Cl2 [Image] HOCl + Cl Reaction: Ab Initio
Investigation and Quasiclassical Trajectory Calculations of
Reaction Selectivity 
Vasilios S. Melissas, Evangelos Drougas, Evangelos G. Bakalbassis, 
and Agnie M. Kosmas 

635-643 
A Density Functional Study of the Optical Spectra and Nonlinear
Optical Properties of Heteroleptic Tetrapyrrole Sandwich
Complexes: The Porphyrinato-Porphyrazinato-Zirconium(IV) Complex
as a Case Study 
G. Ricciardi and A. Rosa, S. J. A. van Gisbergen and E. J. Baerends 

644-651 
Transition State Dynamics of Arn(ClHCl) (n = 0-5): Effects of
Complex Formation on the Dynamics and Spectroscopy 
Holly B.Lavender and Anne B. McCoy 

652-660 
Theoretical Conformational Analysis of Thiacrown Macrocycles
Susan E. Hill and David Feller 

661-672 
Combined Theoretical and Vibrational Study of
Dihexylbithienoquinonoid Derivatives with Regioregular
Head-to-Head, Head-to-Tail, and Tail-to-Tail Orientations V.
Hernández, S. Calvo Losada, J. Casado, H. Higuchi, and J. T.
López Navarrete 

GENERAL PHYSICAL CHEMISTRY

673-680 
Electron Transfer from Aromatic Amines to Excited Coumarin Dyes:
Fluorescence Quenching and Picosecond Transient Absorption
Studies Sanjukta Nad and Haridas Pal