Journal of Physical Chemistry A, 2004, V 108, N 29, July 22.

LETTERS

 Cascaded Energy Redistribution upon O-H Stretching
 Excitation in an Intramolecular Hydrogen Bond
Karsten Heyne, Erik T. J. Nibbering, Thomas Elsaesser, 
Milena Petkovi, and Oliver Kuhn
pp 6083 - 6086;  
 
The S2  S1 Internal Conversion of Benzophenon
e and p-Iodobenzophenone
Bipin K. Shah, Michael A. J. Rodgers, 
and Douglas C. Neckers
pp 6087 - 6089; 

ARTICLES

DYNAMICS AND RELAXATION 
 
Rotational Dynamics of Nondipolar Probes
in Butanols: Correlation of Reorientation
Times with Solute-Solvent Interaction Strengths
G. B. Dutt and T. K. Ghanty
pp 6090 - 6095; 
 
13C NMR Relaxation Rates: Separation of Dipolar
and Chemical Shift Anisotropy Effects
W. Robert Carper, Phillip G. Wahlbeck, 
and Andreas Dolle
pp 6096 - 6099; 
 
Molecular Dynamics with Molecular Temperature
Denis J. Phares and Arun R. Srinivasa
pp 6100 - 6108; 
 
Nonradiative Electronic Relaxation Rate Constants
from Approximations Based on Linearizing
the Path-Integral Forward-Backward Action
Qiang Shi and Eitan Geva
pp 6109 - 6116; 
 
Solvent-Dependent Ground- and Excited-State
Tautomerism in 2-(6'-Hydroxy-2'-pyridyl)benzimidazole
J. Carlos Penedo, J. Luis Perez Lustres, 
Iria Garcia Lema, M. Carmen Rios Rodriguez, 
Manuel Mosquera, and Flor Rodriguez-Prieto
pp 6117 - 6126; 
 
Theoretical Investigation of the Coordination of N2
Ligands to the Cluster Ni3
Hristiyan A. Aleksandrov, Georgi N. Vayssilov, 
and Notker Rosch
pp 6127 - 6144; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
 
Hydrogen Bonding of Water in Aqueous Solutions
of Trimethylamine-N-oxide and tert-Butyl Alcohol: 
A Near-Infrared Spectroscopy Study
Alessandro Di Michele, Mariangela Freda,
Giuseppe Onori, and Aldo Santucci
pp 6145 - 6150; 
 
Stability, Structure, and Vibrations of Metal-Doped
Selenium Clusters
Christian Herwig, Deike Banser, Melanie Schnell, 
and Jorg A. Becker
pp 6151 - 6155; 
 
Nucleobase Pair Analogues 2-Pyridone·Uracil, 
2-Pyridone·Thymine, and 2-Pyridone·5-Fluorouracil:
Hydrogen-Bond Strengths and Intermolecular Vibrations
Andreas Muller and Samuel Leutwyler
pp 6156 - 6164; 
 
Infrared Predissociation Spectroscopy of Large
Water Clusters: A Unique Probe
of Cluster Surfaces
C. Steinbach, P. Andersson, J. K. Kazimirski,
U. Buck, V. Buch, and T. A. Beu
pp 6165 - 6174; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Specific Effects of Room Temperature Ionic Liquids
on Cleavage Reactivity: Example of the Carbon-Halogen
Bond Breaking in Aromatic Radical Anions
Corinne Lagrost, Said Gmouh, Michel Vaultier,
and Philippe Hapiot
pp 6175 - 6182; 
 
Experimental Kinetics Study of the Reaction
of Boron Atoms, B(2PJ), with Ethylene at
Very Low Temperatures (23-295 K)
Andre Canosa, Sebastien D. Le Picard, 
and Wolf D. Geppert
pp 6183 - 6185; 

MOLECULAR STRUCTURE, BONDING, 
QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
IR Spectra of Phosphate Ions in Aqueous Solution: 
Predictions of a DFT/MM Approach Compared
with Observations
Marco Klahn, Gerald Mathias, Carsten Kotting, 
Marco Nonella, Jurgen Schlitter, Klaus Gerwert, 
and Paul Tavan
pp 6186 - 6194; 
 
Conformation Dependence of pKa: Ab Initio
and DFT Investigation of Histidine
Peter Hudaky and Andras Perczel
pp 6195 - 6205;  
 
A Theoretical Investigation of the 
Decarbonylation of Methoxy(siloxy)carbene
Paul G. Loncke and Gilles H. Peslherbe
pp 6206 - 6215; 
 
Experimental and Theoretical Study of 
Pentaerythritol Tetranitrate Conformers
Yuri A. Gruzdkov, Zbigniew A. Dreger,
and Yogendra M. Gupta
pp 6216 - 6221; 
 
Reactions of One-Electron-Oxidized Methionin
e with Oxygen: An ab Initio Study
Mei Lan Huang and Arvi Rauk
pp 6222 - 6230; 
 
Hyperconjugation: The Electronic Mechanism
That May Underlie the Karplus Curve
of Vicinal NMR Indirect Spin Couplings
Patricio F. Provasi, Carlos A. Gomez, 
and Gustavo A. Aucar
pp 6231 - 6238; 
 
Pharmacophore Fragment-Based Prediction
and Gas-Phase ab Initio Optimization of 
Carvedilol Conformations
David R. P. Almeida, Donna M. Gasparro, 
Ferenc Fulop, and Imre G. Csizmadia
pp 6239 - 6247; 
 
Solvent Effects on the Electronic Spectra: 
An Extension of the Polarizable Continuum 
Model to the ZINDO Method
Marco Caricato, Benedetta Mennucci, 
and Jacopo Tomasi
pp 6248 - 6256;