Journal of Physical Chemistry, 2004, V 108, N 16, April 22.

LETTERS 

Production of an Alcohol-Based Hydrogen Storing Polymer
Hiroshi Matsuura, Tamio Tanikawa, 
Hiromitsu Takaba, and Yutaka Fujiwara
pp 3235 - 3237; 
 

ARTICLES

DYNAMICS AND RELAXATION 
 
Excited-State Distortion of Rhenium(III) Sulfide
and Selenide Clusters
Thomas G. Gray, Christina M. Rudzinski,
Emily E. Meyer, and Daniel G. Nocera
pp 3238 - 3243; 
 
Dynamic Fluorescence Probing of the 
Microenvironment of Sodium Dodecyl Sulfate
Micelle Solutions: Surfactant Concentration 
Dependence and Solvent Isotope Effect
Hideaki Shirota, Yushi Tamoto,
and Hiroshi Segawa
pp 3244 - 3252; 
 
Using Three-Pulse Femtosecond Spectroscopy 
to Probe Ultrafast Triplet Energy Transfer in 
Zinc meso-Tetraarylporphyrin-Perylene-3,4-dicarboximide Dyads
Ryan T. Hayes, Christopher J. Walsh, 
and Michael R. Wasielewski
pp 3253 - 3260; 
 
Femtosecond Pump-Probe Spectroscopy of 
Trinuclear Transition Metal Mixed-Valence Complexes
David F. Watson, Howe Siang Tan, Elmar Schreiber, 
Carolyn J. Mordas, and Andrew B. Bocarsly
pp 3261 - 3267; 
 
Vibrational Energy Relaxation of S1 Perylene in Solution
Tatsuya Kasajima, Seiji Akimoto, Shin-ichiro Sato, 
and Iwao Yamazaki
pp 3268 - 3275; 
 
Time-Resolved EPR and Transient Absorption Studies
on Phthalocyaninatosilicon Covalently Linked to 
Two PROXYL Radicals
Shoji Takeuchi, Kazuyuki Ishii, and Nagao Kobayashi
pp 3276 - 3280;
 
Electronic Structure, Photophysics, and Relaxation
Dynamics of Charge Transfer Excited States in 
Boron-Nitrogen-Bridged Ferrocene-Donor 
Organic-Acceptor Compounds
M. D. Thomson, M. Novosel, H. G. Roskos, 
T. Muller, M. Scheibitz, M. Wagner, 
F. Fabrizi de Biani, and P. Zanello
pp 3281 - 3291;  
 
Self-Exchange Electron Transfer Kinetics
and Reduction Potentials for Anthraquinone Disulfonate
Kevin M. Rosso, Dayle M. A. Smith, Zheming Wang,
Calvin C. Ainsworth, and Jim K. Fredrickson
pp 3292 - 3303; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Binding Energy and Intermolecular Vibrations of Neutral
and Ionized p-Fluorotoluene·Ar Cluster by Mass 
Analyzed Threshold Ionization
S. Georgiev, T. Chakraborty, and H. J. Neusser
pp 3304 - 3307; 
 
Experimental and Theoretical Electron Magnetic 
Resonance Study on Radiation-Induced Radicals 
in -L-Sorbose Single Crystals
Gauthier C. A. M. Vanhaelewyn, Bjrn Jansen, 
Ewald Pauwels, Einar Sagstuen, Michel Waroquier, 
and Freddy J. Callens
pp 3308 - 3314; 
 
8-Phenyl-Substituted Dipyrromethene·BF2 Complexes
as Highly Efficient and Photostable Laser Dyes
I. Garcia-Moreno, A. Costela, L. Campo, R. Sastre, 
F. Amat-Guerri, M. Liras, F. Lopez Arbeloa, 
J. Banuelos Prieto, and I. Lopez Arbeloa
pp 3315 - 3323;
 
Infrared Spectroscopy of Aqueous Carboxylic Acids: 
Comparison between Different Acids and Their Salts
Jean-Joseph Max and Camille Chapados
pp 3324 - 3337; 
 
Structure and Hydrogen Bonding of Different Isomers
of 2-Aminopyridine·NH3 Studied by IR/R2PI Spectroscopy
Ronghu Wu, Sascha Vaupel, Petr Nachtigall, 
and Bernhard Brutschy
pp 3338 - 3343; 

Ion-Solvent Interactions in Acetonitrile Solutions of Lithium
Iodide and Tetrabutylammonium Iodide
Andrew K. Mollner, Paula A. Brooksby, John S. Loring,
Imre Bako, Gabor Palinkas, and W. Ronald Fawcett
pp 3344 - 3349; 
 
Reductive Nitrile Coupling in Niobium-Acetonitrile 
Complexes Probed by Free Electron Laser IR 
Multiphoton Dissociation Spectroscopy
Bjorn M. Reinhard,,&, Anita Lagutschenkov,
Joel Lemaire, Philippe Maitre, Pierre Boissel, and 
Gereon Niedner-Schatteburg
pp 3350 - 3355;
 
Effects of Aromatic Substitutions on the Photoreactions 
in Mg+(C6HnF2X4-n) (X = F, CH3) Complexes: 
Formation and Decomposition of Benzyne Radical Cations
Haichuan Liu, Xinhao Zhang, Changsheng Wang, 
Wenyue Guo, Yundong Wu, and Shihe Yang
pp 3356 - 3366;
 
Structural Issues in Conjugated Hydrocarbons: 
High-Resolution Infrared Slit-Jet Spectroscopy 
of trans-1,3-Butadiene
Marjo Halonen, Lauri Halonen, 
and David J. Nesbitt
pp 3367 - 3372;  
 
Matrix-Isolation Infrared and Theoretical 
Study of the Reaction of VCl4 with CH3OH
Dana Sabestinas and Bruce S. Ault
pp 3373 - 3379;  
 
Photochemistry and Vibrational Spectroscopy 
of the Trans and Cis Conformers of Acetic Acid in Solid Ar
E. M. S. Macoas, L. Khriachtchev,
R. Fausto, and M. Rasanen
pp 3380 - 3389; 
 
Matrix Isolation Infrared Spectroscopic and 
Theoretical Study of the Reactions of 
Beryllium Atoms with Methanol
Zhengguo Huang, Mohua Chen, 
and Mingfei Zhou
pp 3390 - 3395;

Infrared Spectra of Thallium Hydrides 
in Solid Neon, Hydrogen, and Argon
Xuefeng Wang and Lester Andrews
pp 3396 - 3402; 
 
Speciation of C6H6 Isomers by Gas 
Chromatography-Matrix Isolation Fourier 
Transform Infrared Spectroscopy-Mass Spectrometry
Ken B. Anderson, Robert S. Tranter, 
Weiyong Tang, Kenneth Brezinsky, 
and Lawrence B. Harding
pp 3403 - 3405; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Shock Tube Study of Thermal Rearrangement 
of 1,5-Hexadiyne over Wide Temperature and 
Pressure Regime
Robert S. Tranter, Weiyong Tang, 
Ken B. Anderson, and Kenneth Brezinsky
pp 3406 - 3415;  
 
Effect of Sorbic Alcohol on the Radiolysis of
Aromatic Compounds in Aqueous Solution
Yikui Du, Sara Goldstein, and Joseph Rabani
pp 3416 - 3420; 
 
Magnetic Field Effects on the Photodissociation
Reaction of Triarylphosphine in Nonviscous
Homogeneous Solutions
Yoshio Sakaguchi and Hisaharu Hayashi
pp 3421 - 3429; 
 
Decomposition, Isomerization, and Ring
Expansion in 2-Methylindene: Single-pulse
Shock Tube and Modeling Study
Assa Lifshitz, Carmen Tamburu,
Aya Suslensky, and Faina Dubnikova
pp 3430 - 3438; 
 
Acidity of a Nucleotide Base: Uracil
Thomas M. Miller, Susan T. Arnold, 
A. A. Viggiano, and Amy E. Stevens Miller
pp 3439 - 3446;
 
Low-Temperature Kinetics of the Charge- and
Atom-Transfer Reactions (Br+, HBr+ [2i, v+], 
DBr+ [2i , v+]) + (HBr, DBr)  (HBr+, DBr+, 
H2Br+, D2Br+, HDBr+)
Andrey E. Belikov and Mark A. Smith
pp 3447 - 3456; 
 
Experimentally Determined Thermochemical
Properties of the Malonic Acid/Water System:
Implications for Atmospheric Aerosols
Anne R. Hansen and Keith D. Beyer
pp 3457 - 3466;  
 
Photooxidation of Glycylglycine. Two-Channel
Reaction Mechanism as Studied 
by Time-Resolved FT EPR
Peter Tarabek, Marija Bonifai, 
and Dieter Beckert
pp 3467 - 3470; 
 
Temperature and Solvent Effects on the 
Reactions of o-Positronium with Nitroso 
Spin Traps in Methanol-Water Mixed Solvents
Bela Levay and Marton Boros
pp 3471 - 3477; 
 
The Origin of Base Catalysis in the OH 
Oxidation of Phenols in Water
G. N. R. Tripathi and Yali Su
pp 3478 - 3484;
 
Solvent Switching between Charge 
Transfer and Intraligand Excited States 
in a Multichromophoric Platinum(II) Complex
Irina E. Pomestchenko and Felix N. Castellano
pp 3485 - 3492; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Nitroacetylene: Computed Heats of Formation 
and Analysis of Reaction Mechanisms with Vinyl Ethers
Peter Politzer, Pat Lane, and Monica C. Concha
pp 3493 - 3498; 
 
Electron Affinities and Reductive Dechlorination 
of Toxic Polychlorinated Dibenzofurans: 
A Density Functional Theory Study
Sundaram Arulmozhiraja and Masatoshi Morita
pp 3499 - 3508; 
 
Electronic Structure, Isomerism, and 
Chemical Bonding in B7- and B7
Anastassia N. Alexandrova, Alexander I. Boldyrev, 
Hua-Jin Zhai, and Lai-Sheng Wang
pp 3509 - 3517; 
 
Molecular and Electronic Structure in the Metal-to-Ligand
Charge Transfer Excited States of 
fac-[Re(4,4'-X2bpy)(CO)3(4-Etpy)]+* (X = CH3, H, Co2Et). 
Application of Density Functional Theory and
Time-Resolved Infrared Spectroscopy
Dana M. Dattelbaum, Richard L. Martin, 
Jon R. Schoonover, and Thomas J. Meyer
pp 3518 - 3526;
 
Defining Electronic Excited States Using
Time-Resolved Infrared Spectroscopy and
Density Functional Theory Calculations
Dana M. Dattelbaum, Kristin M. Omberg, 
P. Jeffrey Hay, Nouvelle L. Gebhart, Richard L. Martin,
Jon R. Schoonover, and Thomas J. Meyer
pp 3527 - 3536; 
 
Development of a Theoretical Model of Nickel(II) 
Tris(oxime)amine Dichloride with Comparison
to X-ray Crystallography and Vibrational Spectroscopy
Rebecca M. Jones and Michael J. Baldwin
pp 3537 - 3544; 
 
Density Functional Vertical Self-Consistent Reaction
Field Theory for Solvatochromism Studies of 
Solvent-Sensitive Dyes
Tiqing Liu, Wen-Ge Han, Fahmi Himo, 
G. Matthias Ullmann, Donald Bashford, 
Alexei Toutchkine, Klaus M. Hahn, and 
Louis Noodleman
pp 3545 - 3555;
 
Dynamics Study of the N(4S) + O2 Reaction and Its Reverse
P. J. B. S. Caridade and A. J. C. Varandas
pp 3556 - 3564; 
 
Radicals Derived from Adenine: Prediction of Large 
Electron Affinities with a Considerable Spread
Francesco A. Evangelista, Ankan Paul,
and Henry F. Schaefer III
pp 3565 - 3571; 
 
Accurate Calculations of Ligand Binding 
Free Energies: Chiral Separation with 
Enantioselective Receptors
Joseph M. Hayes, Matthias Stein, and Jorg Weiser
pp 3572 - 3580; 
 
Two-Center Three-Electron Bonding Involving Tellurium
Joseph E. King and Andreas J. Illies
pp 3581 - 3585;
 
An Efficient Method Based on Lattice Construction 
and the Genetic Algorithm for Optimization of 
Large Lennard-Jones Clusters
Yuhong Xiang, Haiyan Jiang, Wensheng Cai, 
and Xueguang Shao
pp 3586 - 3592;
 
Tautomeric and Conformational Properties of Methyl 
Acetoacetate, CH3OC(O)-CH2-C(O)CH3: Electron 
Diffraction and Quantum Chemical Study
Natalya V. Belova, Heinz Oberhammer, 
and Georgiy V. Girichev
pp 3593 - 3597; 

Novel Interhalogen Molecules: Structures, Thermochemistry, 
and Electron Affinities of Dibromine Fluorides 
Br2Fn/Br2Fn- (n = 1-6)
Liangfa Gong, Qianshu Li, Wenguo Xu, 
Yaoming Xie, and Henry F. Schaefer III
pp 3598 - 3614; 
 
NCCN and NCCCCN Formation in Titan's Atmosphere: 
1. Competing Reactions of Precursor HCCN (3A' ') 
with H (2S) and CH3 (2A')
Yoshihiro Osamura and Simon Petrie
pp 3615 - 3622; 
 
NCCN and NCCCCN Formation in Titan's Atmosphere: 
2. HNC as a Viable Precursor
Simon Petrie and Yoshihiro Osamura
pp 3623 - 3631;
 
Solvent Effects on Rotatory Strength Tensors. 
1. Theory and Application of the Combined Coupled 
Cluster/Dielectric Continuum Model
Jacob Kongsted, Thomas Bondo Pedersen, 
Anders Osted, Aage E. Hansen, Kurt V. Mikkelsen, 
and Ove Christiansen
pp 3632 - 3641;
 
 
Ab-initio and DFT Study of the Molecular Mechanisms 
of SO3 and SOCl2 Reactions with Water in the Gas Phase
Stanislav K. Ignatov, Petr G. Sennikov, 
Alexey G. Razuvaev, and Otto Schrems
pp 3642 - 3649; 
 
Ab Initio Studies on Metal-Metal Interaction and 
3[*(d)(s)] Excited State of the Binuclear Au(I) Complexes 
Formed by Phosphine and/or Thioether Ligands
Qing-Jiang Pan and Hong-Xing Zhang
pp 3650 - 3661; 
 
Computed Spin-Spin Coupling Constants (1JX-Y) 
in Molecules HmX-YHn for X and Y = 13C, 15N, 
and 31P: Comparisons with Experiment and
Insights into the Signs of 1JX-Y
Janet E. Del Bene, Jose Elguero, and Ibon Alkorta
pp 3662 - 3667;

GENERAL PHYSICAL CHEMISTRY 
 
The Generation of the Thiocyanate Radical and 
Cation from the Thiocyanate Anion [SCN]- in the 
Gas Phase. The Rearrangements of Neutral and 
Cationic SCN. A Joint Experimental 
and Theoretical Study
Mark Fitzgerald and John H. Bowie
pp 3668 - 3674; 
 
Electron Transfer in a Flexible, Tethered Donor-Acceptor 
Pair: The Influence of Solute Conformation on 
Solvent-Dependent Free Energies
John F. Kauffman, Mazdak Khajehpour, and Na'il Saleh
pp 3675 - 3687; 
 
Thermochemistry of Gaseous Species in the 
Dy-Br and Dy-I Systems
D. L. Hildenbrand, K. H. Lau, J. W. Baglio, 
and C. W. Struck
pp 3688 - 3691; 
 
Accurate Experimental Values for the Free 
Energies of Hydration of H+, OH-, and H3O+
Matthew W. Palascak and George C. Shields
pp 3692 - 3694;