Journal of Physical Chemistry A, 2004, V 108, N 51, December 23.

FEATURE ARTICLE

Covalent Functionalization of Single-Walled
Carbon Nanotubes for Materials Applications
Christopher A. Dyke and James M. Tour
pp 11151 - 11159; 


ARTICLES

DYNAMICS AND RELAXATION 
 
S2 and S1 States Deactivation of Thiocoumarin
in n-Hexane and Acetonitrile Studied by 
Femtosecond Fluorescence Upconversion
and Transient Absorption Spectroscopies
Gotard Burdzinski, Marcin Ziolek, 
Jerzy Karolczak, and Andrzej Maciejewski
pp 11160 - 11164;
 
Fifth-Order Raman Spectroscopy
of Excited-State Molecules
Satoru Fujiyoshi, Taka-aki Ishibashi, 
and Hiroshi Onishi
pp 11165 - 11171; 
 
Proton Spin-Lattice Relaxation of 
Tunneling Methyl Groups: Calculation
of the Time Dependent Correlation Functions
L. Latanowicz
pp 11172 - 11182; 
 
Dual Fluorescence from Two Polar
Excited States in One Molecule. 
Structurally Additive Photophysics 
of Crystal Violet Lactone
Jerzy Karpiuk
pp 11183 - 11195; 
 
Vibrational Coherence Transfer and 
Trapping as Sources for Long-Lived 
Quantum Beats in Polarized 
Emission from Energy Transfer Complexes
Jeffrey A. Cina and Graham R. Fleming
pp 11196 - 11208; (
 
Vibrational Relaxation Dynamics of 
Azide in Ionic and Nonionic Reverse Micelles
Gerald M. Sando, Kevin Dahl, 
and Jeffrey C. Owrutsky
pp 11209 - 11217; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Methyl and Ethyl Cation Affinities of
Rare Gas Atoms and N2
A. Cunje, A. C. Hopkinson, S. Yamabe,
K. Hiraoka, F. Nakagawa, M. Ishida, 
K. Fujita, K. Takao, A. Wada, and K. Hiizumi
pp 11218 - 11222; 
 
Electron-Phonon Interactions in the 
Monoanions of Polycyanodienes
Takashi Kato and Tokio Yamabe
pp 11223 - 11233; 
 
Structure of the Dimethyl Ether-CO2
van der Waals Complex from 
Microwave Spectroscopy
Josh J. Newby, Rebecca A. Peebles, 
and Sean A. Peebles
pp 11234 - 11240;
 
Tautomerism and Reactivity in 
Heterocyclic N-Oxides. A Spectroscopic
and Theoretical Study of Benzimidazole
N-Oxide Derivatives (N-Hydroxybenzimidazoles)
Mariana Boiani, Hugo Cerecetto,
Mercedes Gonzalez, Oscar E. Piro, 
and Eduardo E. Castellano
pp 11241 - 11248; 
 
Fluoride Ion Receptors Based on 
Dipyrrolyl Derivatives Bearing 
Electron-Withdrawing Groups: 
Synthesis, Optical and Electrochemical 
Sensing, and Computational Studies
Tamal Ghosh, Bhaskar G. Maiya, 
and Ming Wah Wong
pp 11249 - 11259; 
 
Endohedral and Exohedral Complexes
of Polyhedral Double Four-Membered-Ring
(D4R) Units with Atomic and Ionic Impurities
Sung Soo Park, Chuanyun Xiao, 
Frank Hagelberg, Delwar Hossain, 
Charles U. Pittman, Jr., and Svein Saebo
pp 11260 - 11272; 
 
Matrix Isolation Infrared Spectroscopic
and Theoretical Studies on the Reactions
of Manganese and Iron Monoxides with Methane
Guanjun Wang, Mohua Chen, 
and Mingfei Zhou
pp 11273 - 11278;  
 
A Theoretical Study for the Valence-Rydberg
Interaction in Diatomic Molecules. 
Application to the NO  Band System
E. Bustos, G. Granucci, M. Persico, 
A. M. Velasco, I. Martin, and C. Lavin
pp 11279 - 11284; 
 
Phase-Delay Rabi-Flopping Spectroscopy: 
A Method Sensitive to Rydberg 
Species at Surfaces
Leif Holmlid
pp 11285 - 11291; 
 
One-Photon Mass-Analyzed Threshold
Ionization Spectroscopy of 
Bis(6-benzene)chromium and Its 
Benzene and Ar Clusters
Kyo-Won Choi, Sang Kyu Kim, 
Doo-Sik Ahn, and Sungyul Lee
pp 11292 - 11295; 
 
Photodissociation Processes in 
Transition-Metal Cation Complexes
with Cyclooctatetraene
T. D. Jaeger and M. A. Duncan
pp 11296 - 11301; 
 
Spectroscopy of AuO: Identification
of the [10.7] 3/2 to X23/2 Transition
Leah C. O'Brien, Sarah C. Hardimon,
and James J. O'Brien
pp 11302 - 11306; 
 
Photoelectron Spectroscopy of AuO- and AuS-
Takatoshi Ichino, Adam J. Gianola, 
Django H. Andrews, and W. Carl Lineberger
pp 11307 - 11313; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Uptake of Acetic Acid on Thin Ammonium
Nitrate Films as a Function of 
Temperature and Relative Humidity
John E. Shilling and Margaret A. Tolbert
pp 11314 - 11320; 
 
Evaluation of Different Model Space 
Approaches Based on DFT to Examine
the EPR Parameters of a Radiation-Induced
Radical in Solid-State -Glycine
Ewald Pauwels, Veronique Van Speybroeck,
and Michel Waroquier
pp 11321 - 11332;
 
Atmospheric Chemistry of CF3CFHCF2OCF3
and CF3CFHCF2OCF2H: Reaction with 
Cl Atoms and OH Radicals, Degradation 
Mechanism, and Global Warming Potentials
T. J. Wallington, M. D. Hurley, O. J. Nielsen, 
and M. P. Sulbaek Andersen
pp 11333 - 11338; 
 
Kinetics and Thermochemistry of the 
Reaction of 2-Chloroallyl Radicals
with Molecular Oxygen
Alexander A. Shestov 
and Vadim D. Knyazev
pp 11339 - 11344; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
The Silicon Hydride Clusters Si3Hn (n  8)
and Their Anions: Structures, 
Thermochemistry, and Electron Affinities
WenGuo Xu, JuCai Yang, and WenSheng Xiao
pp 11345 - 11353;

CF3CFHO versus CH3CH2O: An ab Initio
Molecular Orbital Study of Mechanisms 
of Decomposition and Reaction with O2
Jonathan E. Stevens, Reem A. Jabo Khayat, 
Olga Radkevich, and Jessica Brown
pp 11354 - 11361;
 
Effect of Substituents on the P-H Bond
Dissociation Enthalpies of Phenylphosphines
and Proton Affinities of Phenylphosphine
Anions: A DFT Study
Pham-Cam Nam, Minh Tho Nguyen, 
and Asit K. Chandra
pp 11362 - 11368; 
 
Vibrational Analysis of the Inelastic Neutron
Scattering Spectrum of Tetramethylammonium
Borohydride by Molecular Dynamics 
Simulations and Electronic Structure Calculations
Juergen Eckert, Thomas D. Sewell, 
Joel D. Kress, Edward M. Kober, Lily L.Wang, 
and Glenn Olah
pp 11369 - 11374; 
 
Theoretical Study of Stable Intermolecular
Complexes of Furan with Hydrogen Halides
Dong-Mei Huang, Yi-Bo Wang, 
Lisa M. Visco, and Fu-Ming Tao
pp 11375 - 11380; 
 
Effects of Base -Stacking on Damage
to DNA by Low-Energy Electrons
Iwona Anusiewicz, Joanna Berdys, 
Monika Sobczyk, Piotr Skurski, 
and Jack Simons
pp 11381 - 11387; 
 
Active Sites for the Vapor Phase 
Beckmann Rearrangement over 
Mordenite: An ab Initio Study
T. Bucko, J. Hafner, and L. Benco
pp 11388 - 11397; 
 
Conformation and Hydrogen
Bonding Properties of an Aziridinyl
Peptide: X-ray Structure Analysis, 
Raman Spectroscopy and 
Theoretical Investigations
Tanja Schirmeister, Alexander Breuning,
Alexander Murso, Dietmar Stalke, 
Milena Mladenovic, Bernd Engels, 
Adriana Szeghalmi, Michael Schmitt, 
Wolfgang Kiefer, and Jurgen Popp
pp 11398 - 11408;
 
Structure and Properties of Fe4
with Different Coverage by C and CO
G. L. Gutsev, M. D. Mochena, 
and C. W. Bauschlicher, Jr.
pp 11409 - 11418; 
 
Theoretical Investigations of 
Acetylcholine (ACh) and 
Acetylthiocholine (ATCh) Using
ab Initio and Effective Fragment
Potential Methods
Jie Song, Mark S. Gordon, 
Carol A. Deakyne, and Wencui Zheng
pp 11419 - 11432; 
 
Exploration of C6H6 Potential
Energy Surface: A Computational
Effort to Unravel the Relative 
Stabilities and Synthetic Feasibility 
of New Benzene Isomers
T. C. Dinadayalane, 
U. Deva Priyakumar, and 
G. Narahari Sastry
pp 11433 - 11448; 

Raman, Infrared, and Theoretical
Studies of Fluorofullerene C60F20
Alexey A. Popov, Alexey A. Goryunkov, 
Ilya V. Goldt, Ivan E. Kareev, 
Igor V. Kuvychko, Wolf-Dietrich Hunnius,
Konrad Seppelt, Steven H. Strauss, 
and Olga V. Boltalina
pp 11449 - 11456; 
 
Computational Study of the
Reactivity of N-Phenylacetamides
in the Alkaline Hydrolysis Reaction
Boris Galabov, Diana Cheshmedzhieva,
Sonia Ilieva, and Boriana Hadjieva
pp 11457 - 11462;
 
Hydronium Ion Complex of 
18-Crown-6: Theory Confirms 
Three "Normal" Linear 
Hydrogen Bonds
Michael Buhl, Ralf Ludwig, 
Rachel Schurhammer, and
Georges Wipff
pp 11463 - 11468;