The Journal of Physical Chemistry, 2001, V 105, N 10, 15 March.

LETTERS

 1677-1682 
Direct Observation of Resonance Motion in Complex Elimination
Reactions: Femtosecond Coherent Dynamics in Reduced Space
Carsten Kötting, Eric W.-G. Diau, John E. Baldwin, and Ahmed H.Zewail 

 1683-1686 
Ultrafast Surface Dynamics Studied with Femtosecond Sum
Frequency Generation Sylvie Roke, Aart W. Kleyn, and Mischa Bonn 

ARTICLES

DYNAMICS AND RELAXATION

 1687-1692 
Femtosecond Fluorescence Anisotropy Studies of
Solvation-Induced Intraligand Charge Transfer in Photoexcited
Aluminum(III) Tris(8-hydroxyquinoline) E. van Veldhoven, H. Zhang, 
and M. Glasbeek 

 1693-1701 
Evidence of a Double Surface Crossing between Open- and
Closed-Shell Surfaces in the Photodissociation of Cyclopropyl
Iodide Pamela A. Arnold, Bogdan R. Cosofret, Scott M. Dylewski,
Paul L. Houston, and Barry K. Carpenter 

 1702-1710 
Molecular Dynamics Simulations of Dimethyl Sulfoxide and
Dimethyl Sulfoxide-Water Mixture Aleksey Vishnyakov, Alexander
P. Lyubartsev, and Aatto Laaksonen 

 1711-1723 
Map for the Relaxation Dynamics of Hot Photoelectrons Injected
into Liquid Water via Anion Threshold Photodetachment and above
Threshold Solvent Ionization Victor H. Vilchiz, Jeremiah A.
Kloepfer, Amy C. Germaine, Victor A. Lenchenkov, and Stephen E.Bradforth 

 1724-1730 
Solvent-Solute Interactions Probed by Picosecond Transient
Raman Spectroscopy: Vibrational Relaxation and Conformational
Dynamics in S1 trans-4,4'-Diphenylstilbene James D. Leonard,
Jr. and Terry L. Gustafson 

 1731-1740 
Excited-State Intramolecular Proton Transfer in
10-Hydroxybenzo[h]quinoline Pi-Tai Chou, Youn-Chan Chen,
Wei-Shan Yu, Yi-Hsuan Chou, Ching-Yen Wei, and Yi-Ming Cheng

 1741-1749 Reaction Dynamics of a Photochromic Fluorescing Dithienylethene
J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, S. Tretiak, K.
Tsyganenko, K. Kuldova, H. P. Trommsdorff, and C. Kryschi

 1750-1756 
An Extremely Small Reorganization Energy of Electron Transfer
in Porphyrin-Fullerene Dyad Hiroshi Imahori, Nikolai V.
Tkachenko, Visa Vehmanen, Koichi Tamaki, Helge Lemmetyinen,
Yoshiteru Sakata, and Shunichi Fukuzumi 

 1757-1766 
Synthesis and Excited State Dynamics of [Image]-Oxo Group IV
Metal Phthalocyanine Dimers: A Laser Photoexcitation Study Anna
Paola Pelliccioli, Kevin Henbest, Gwanghoon Kwag, Terri R.
Carvagno, Malcolm E. Kenney, and Michael A. J. Rodgers

 1767-1771 
Time-Resolved Area-Normalized Emission Spectroscopy (TRANES): A
Novel Method for Confirming Emission from Two Excited States A.
S. R. Koti, M. M. G. Krishna, and N. Periasamy 

 SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 1772-1782 
An Infrared and X-ray Absorption Study of the Equilibria and
Structures of Chromate, Bichromate, and Dichromate in Ambient
Aqueous Solutions Markus M. Hoffmann, John G. Darab, and John L. Fulton 

 1783-1788 
Electronic Structures of Very Strong, Neutral Bases Igor Novak,
Xuming Wei, and Wee Shong Chin 

 1789-1796
 Solvation of Mg(ClO4)2 in Deuterated Acetonitrile Studied by
Means of Vibrational Spectroscopy Jae-Nam Cha, Byeong-Seo
Cheong, and Han-Gook Cho 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 1797-1804 
Quasiclassical Kinetics of the H2 + H2 Reaction and
Dissociation A. Ceballos , E. Garcia and A. Rodriguez , A.Laganŕ 

 1805-1810 
Determination of Rate Constants of Formation of O2(1[Image]g+),
O2(1[Image]g), and O2(3[Image]g-) in the Quenching of Triplet
States by O2 for Compounds with Incomplete Intersystem Crossing
Farokh Shafii and Reinhard Schmidt 

 1811-1817 
Charge-Transfer and Non-Charge-Transfer Processes Competing in
the Sensitization of Singlet Oxygen: Formation of
O2(1[Image]g+), O2(1[Image]g), and O2(3[Image]g-) during Oxygen
Quenching of Triplet Excited Naphthalene Derivatives Reinhard
Schmidt, Farokh Shafii, Claude Schweitzer, Ayman A.Abdel-Shafi, 
and Francis Wilkinson 

 1818-1829 
Observation of the Turnover between the Solvent Friction
(Overdamped) and Tunneling (Nonadiabatic) Charge-Transfer
Mechanisms for a Au/Fe(CN)63-/4- Electrode Process and Evidence
for a Freezing Out of the Marcus Barrier Dimitri E. Khoshtariya
and Tina D. Dolidze , Leonid D. Zusman and David H. Waldeck

 1830-1837 
Kinetic Study of the Mechanism of the Low-Temperature Pyrolysis
of Vinyl Bromide Patricia Ann Laws, Bradley D. Hayley, Lori M.
Anthony, and John M. Roscoe 

 1838-1846 
Infrared Spectroscopic Investigation of the Heterogeneous
Reaction of HNO3 and NaCl(100) David Sporleder and George E.Ewing 

 1847-1856 
Ab Initio MO Study of the Triplet C3H4 Potential Energy Surface
and the Reaction of C(3Pj) with Ethylene, C2H4 Trung Ngoc Le,
Hwa-yu Lee, Alexander M. Mebel, and Ralf I. Kaiser

 1857-1868 
Regioreversed Thermal and Photochemical Reduction of
10-Methylacridinium and 1-Methylquinolinium Ions by
Organosilanes and Oraganostannanes Shunichi Fukuzumi, Morifumi
Fujita, Souta Noura, Kei Ohkubo, Tomoyoshi Suenobu, Yasuyuki
Araki, and Osamu Ito 

 1869-1875 
A Combined Experimental and Theoretical Study of the
Homogeneous, Unimolecular Decomposition Kinetics of
3-Chloropivalic Acid in the Gas Phase Gabriel Chuchani,
Alexandra Rotinov, Juan Andrés, Luís R. Domingo, and V. Sixte Safont 

 1876-1881 
Spectroscopy of Hydrothermal Reactions 15. The pH and
Counterion Effects on the Decarboxylation Kinetics of the
Malonate System N. R. Gunawardena and T. B. Brill

 1882-1889 
Collision-Induced Dissociation in Quadrupole Ion Traps:
Application of a Thermal Model to Diatomic Ions Douglas E.
Goeringer, Douglas C. Duckworth, and Scott A. McLuckey

 1890-1896 
Infrared Spectroscopic Studies of Binary Solutions of Nitric
Acid and Water and Ternary Solutions of Nitric Acid, Sulfuric
Acid, and Water at Room Temperature: Evidence for Molecular
Nitric Acid at the Surface Husheng Yang and Barbara J.
Finlayson-Pitts 

 1897-1903 
Silylene Does React with Carbon Monoxide: Some Gas-Phase
Kinetic and Theoretical Studies Rosa Becerra , J. Pat Cannady ,
Robin Walsh 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 1904-1908 
Ab Initio Study of the Intermolecular Interactions in Small
Benzene Clusters: The Equilibrium Structures of Trimer,
Tetramer, and Pentamer Carlos Gonzalez , Edward C. Lim

 1909-1925 
Molecular Dynamics Simulation of Liquid H2O, MeOH, EtOH,
Si(OMe)4, and Si(OEt)4, as a Function of Temperature and
Pressure J. C. G. Pereira, C. R. A. Catlow, and G. D. Price

 1926-1933 
Reproducing Gaussian-3 Total Energy Using Fitted Atomic
Correlation Parameters for the Rapid Estimation of Correlation
Energy from Partial Charges Method and Hartree-Fock Results
Sándor Kristyán , Adrienn Ruzsinszky and Gábor I. Csonka

 1934-1943 
Theoretical Study of Uracil Tautomers. 2. Interaction with
Water Eugene S. Kryachko, Minh Tho Nguyen, and Thérčse
Zeegers-Huyskens 

 1944-1950 
Effect of Basis Set Superposition Error (BSSE) upon ab Initio
Calculations of Organic Transition States Nadya Kobko and J. J.
Dannenberg 

 1951-1958 
A New ab-Initio Approach for NMR Chemical Shifts in Periodic
Systems Daniel Sebastiani and Michele Parrinello

 1959-1967 
Fukui Indices from Perturbed Kohn-Sham Orbitals and Regional
Softness from Mayer Atomic Valences T. Mineva, V. Parvanov, I.
Petrov, N. Neshev, and N. Russo 

 1968-1978 
Direct Dynamic Studies on Tropospheric Reactivity of
Fluorinated Ethanes: Scope and Limitations of the General
Reaction Parameter Method S. Seku[Image]ak and A. Sablji

1979-1982 
Theoretical Studies on the Potential Energy Surfaces of N8
Clusters Qian Shu Li and Li Jie Wang 

 1983-1987 
An Accurate Description of the LiNe X 2[Image]+, A 2[Image],
and B 2[Image]+ States Ioannis S. K. Kerkines and Aristides Mavridis 

1988-2004 
Electronic Structure-Factor, Density Matrices, and Electron
Energy Loss Spectroscopy of Conjugated Oligomers V. Chernyak,
S. N. Volkov, and S. Mukamel 

 2005-2014 
Methane to Methanethiol Conversion by FeS+. A Combined
Experimental and Theoretical Study[Image] Susanne Bärsch,
Detlef Schröder, and Helmut Schwarz , P. B. Armentrout

 2015-2022 
Thermal Decomposition Pathways and Rates for Silane,
Chlorosilane, Dichlorosilane, and Trichlorosilane Stephen P.
Walch and Christopher E. Dateo 

 2023-2030 
Interaction of Dichloromethane with the Coordination Sphere of
Palladium Complexes: Toward a First Solvation Shell Model
Thierry Visentin , Elise Kochanski and Robert Moszynski , Alain Dedieu 

 2031-2038 Interaction of Dichloromethane with Palladium Complexes: A
Comparative Symmetry-Adapted Perturbation Theory,
Supermolecule, and Self-Consistent Reaction Field Study Thierry
Visentin , Elise Kochanski and Robert Moszynski , Alain Dedieu

 2039-2044 
Proton Potential in Acetylacetone Janez Mavri and Jo[Image]e
Grdadolnik 

 2045-2051 
Proton Transfer Dynamics in Acetylacetone: A Mixed
Quantum-Classical Simulation of Vibrational Spectra Janez Mavri
and Joe Grdadolnik [

 2052-2063 
New Insights in Chemical Reactivity by Means of Electron
Pairing Analysis Jordi Poater, Miquel Solŕ, Miquel Duran, and
Xavier Fradera 

 2064-2072 
Charge-Transfer Complexes between the Amines (CH3)nNH3-n (n =
0-3) and the ClF Molecule: An ab Initio and Density Functional
Study on the Intermolecular Interaction Alfred Karpfen

 2073-2084 
Thermochemical Values of Oxygen-Containing Compounds from ab
Initio Calculations: 2. High Accuracy Enthalpies of Formation
of Alcohols and Ethers DeLos F. DeTar 

 2085-2090 
Molecular Structure of 2-Butanimine, an Unstable Imine, as
Studied by Gas Electron Diffraction Combined with MP2 and DFT
Calculations Toru Egawa and Shigehiro Konaka 

 2091-2098 
Quantum Chemical Characterization of Singlet and Triplet
Didehydroindenes Christopher J. Cramer* and Jason Thompson

GENERAL PHYSICAL CHEMISTRY

 2099-2105 
Optimal Control of Catalytic Methanol Conversion to
Formaldehyde A. Faliks, R. A. Yetter, C. A. Floudas, S. L.
Bernasek, M. Fransson, and H. Rabitz 

 2106-2111 
Photochemistry of 2,2,4,4-Tetramethyl-3-thietan-1-ylidene: A
Heterocyclic Carbene with an Unusually Short Lifetime and
Evidence for a Nonclassical Structure John R. Snoonian and
Matthew S. Platz 

 2112-2116 
Synthesis of Monomeric Me2GaD via a [Image]-Hydrogen
Elimination at High Temperatures. A Matrix-Isolation Study Jens
Müller, Bob Wittig, and Sabine Bendix 

 2117-2124 
A Simple Model to Predict Preferable Aldol Products from
Unsymmetrical Ketones Using Local Hard-Soft Acid-Base Concept
Ram Kinkar Roy, Nobuo Tajima, and Kimihiko Hirao


COMMENTS

 2125-2126 
Comment on "Experimental Determination of the Dependence of OH
Radical Yield on Photon Energy: A Comparison with Theoretical
Simulations" by Fulford et al. (J. Phys. Chem. A 1999, 103,
11345-11349) Jintana Meesungnoen, Abdelali Filali-Mouhim,
Samlee Mankhetkorn, and Jean-Paul Jay-Gerin