Journal of Physical Chemistry, 2004, V 108, N 18, 6 May.

LETTERS 

Infrared Spectra of H2 Molecules Near H Atoms Trapped in Solid H2
Lester Andrews and Xuefeng Wang
pp 3879 - 3883; 

ARTICLES

DYNAMICS AND RELAXATION 
 
Investigation of Ion-Molecule Reactions via Femtosecond
Excitation and Ionization of [Tetrakis(dimethylamino)ethylene]n1
S. Sorgues, J.-M. Mestdagh, E. Gloaguen, J.-P. Visticot,
M. Heninger, H. Mestdagh, and B. Soep
pp 3884 - 3895; 
 
Enhanced Time-Resolved Fourier Transform Infrared Spectroscopic
Imaging for Reversible Dynamics
Rohit Bhargava and Ira W. Levin
pp 3896 - 3901; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
 
Hydrogen Bonding in Supercritical Ethanol Assessed by Infrared
and Raman Spectroscopies
P. Lalanne, J. M. Andanson, J.-C. Soetens, T. Tassaing,
Y. Danten, and M. Besnard
pp 3902 - 3909; 
 
A Cluster Study of Cl2- Microhydration: Size-Dependent Competition
between Symmetrical H-Bonding to the Anion and the Formation
of Cyclic Water Networks in the Cl2-·1-5(H2O) Series
Erica A. Price, Nathan I. Hammer, and Mark A. Johnson
pp 3910 - 3915; 
 
Dual Emission of 4-(1H-Pyrrol-1-yl)benzonitrile Clusters with
Acetonitrile in a Supersonic Jet and Its Absence 
in Phenylpyrrole Clusters
Leonid Belau, Yehuda Haas, and Wolfgang Rettig
pp 3916 - 3925; 
 
The Photophysics of Free-Base Hemiporphyrazine: 
A Theoretical Study
Verdiana Persico, Maurizio Carotenuto, and Andrea Peluso
pp 3926 - 3931;  
 
Determination of the Conformational Flexibility of Methyl 
-Cellobioside in Solution by NMR Spectroscopy and 
Molecular Simulations
E. Andreas Larsson, Mikael Staaf, Peter Soderman, 
Christer Hoog, and Goran Widmalm
pp 3932 - 3937; 
 
Study of the Ionic Fragmentation of Shallow- and Core-Excited 
Fluorocarbonylsulfenyl Chloride, FC(O)SCl: Observation 
of a New Three-Body Dissociation Mechanism
Mauricio F. Erben, Rosana M. Romano, and Carlos O. Della Vedova
pp 3938 - 3946; 
 
Photodissociation of Solvated Metal Cation Complexes 
Mg+(OCNC2H5)n(n = 1-3)
Ju-Long Sun, Haichuan Liu, Hong-Ming Yin, Ke-Li Han,
and Shihe Yang
pp 3947 - 3954
 
Through-Bonds and Through-Space Solid-State NMR Correlations
at Natural Isotopic Abundance: Signal Assignment and
Structural Study of Simvastatin
Jiri Brus and Alexandr Jegorov
pp 3955 - 3964; 
 
Hydrogen Elimination from Ethylene by Laser-Ablated Zr
Atoms: An Infrared Spectroscopic Investigation of the
Reaction Intermediates in a Solid Argon Matrix
Han-Gook Cho and Lester Andrews
pp 3965 - 3972; 
 
129Xe Nuclear Shielding and Diffusion in the A and C* Phases
of a Chiral Smectogen
Mario Cifelli, Jani Saunavaara, Jukka Jokisaari, 
and Carlo A. Veracini
pp 3973 - 3979; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
 
 
Kinetic Analysis of Reactions of p-Anisidine and 
N-Methyl-p-anisidine Cation Radicals in Acetonitrile
Using an Electron-Transfer Stopped-Flow Method
Masashi Goto, Koji Otsuka, Xi Chen, Ying Tao, and Munetaka Oyama
pp 3980 - 3986;  
 
Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies
of Reactions of Silylene with Chlorine-Containing Species. 
1. HCl
Rosa Becerra, J. Pat Cannady, and Robin Walsh
pp 3987 - 3993; 
 
The Formation of Cyanoketene (NCCHCO) and the Isomer NCCCHO
from Anionic Precursors in the Gas Phase. The Rearrangement
of NCCCHO to NCCHCO
Andrew M. McAnoy, John H. Bowie, and Suresh Dua
pp 3994 - 4001; 
 
A Theoretical Study of the Reaction of GeH2 with CO2 and
the Dissociation Paths of the Reaction Products
Suk Ping So and Wai-Kee Li
pp 4002 - 4007; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
The Multiplicity, Strength, and Nature of the Interaction
of Nucleobases with Alkaline and Alkaline Earth Metal Cations:
A Density Functional Theory Investigation
Weiliang Zhu, Xiaomin Luo, Chum Mok Puah, Xiaojian Tan, 
Jianhua Shen, Jiande Gu, Kaixian Chen, and Hualiang Jiang
pp 4008 - 4018; 
 
Increasing Normal Modes Analysis Accuracy: The SPASIBA 
Spectroscopic Force Field Introduced into the CHARMM Program
P. Lagant, D. Nolde, R. Stote, G. Vergoten, and M. Karplus
pp 4019 - 4029; 
 
Calculating Cumulene/Poly-yne Isomerization Energies
Andrew E. Pomerantz, Joseph H. Han, and Charles B. Musgrave
pp 4030 - 4035; 
 
Theoretical Investigation of Superelectrophilic Fluorooxonium
Dications FOH32+ and F2OH22+: Comparison with Parent H4O2+ Dication1
V. Prakash Reddy, Ekkehard Sinn, George A. Olah, 
G. K. Surya Prakash, and Golam Rasul
pp 4036 - 4039;  
 
Nucleophilic Attack at Selenium in Diselenides and Selenosulfides.
A Computational Study
Steven M. Bachrach, Dustin W. Demoin, Michelle Luk, and 
James V. Miller Jr.
pp 4040 - 4046; 

Resonance Raman Spectroscopic and Density Functional Theory
Study of Benzoin Diethyl Phosphate
Wing Sum Chan, Chensheng Ma, Wai Ming Kwok, Peng Zuo, 
and David Lee Phillips
pp 4047 - 4058;  
 
Azonine, a "Nearly" Forgotten Aromatic Molecule
K. R. F. Somers, E. S. Kryachko, and A. Ceulemans
pp 4059 - 4068; 
 
Acid-Base Behavior Study of Glycinamide Using Density
Functional Theory
Ping Li, Yuxiang Bu, Hongqi Ai, and Zhaohua Cao
pp 4069 - 4079; 
 
Density Functional Theory Calculations of Vibrational
Absorption and Circular Dichroism Spectra of 
Dimethyl-L-tartrate
Thierry Buffeteau, Laurent Ducasse, Aurelie Brizard,
Ivan Huc, and Reiko Oda
pp 4080 - 4086; 
 
Ab Initio Quantum Chemical Investigation of the Spin
States of Some Fused Ring Systems
Sambhu N. Datta, Praket P. Jha, and Md. Ehesan Ali
pp 4087 - 4098;  
 
Nature of Bonding in the Thermal Cyclization of 
(Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted
Analogues
Eduardo E. Chamorro and Rafael Notario
pp 4099 - 4104; 
 
Spin Multiplicity Effects on the Second 
Hyperpolarizability of an Open-Shell Neutral 
-Conjugated System
Masayoshi Nakano, Tomoshige Nitta, Kizashi Yamaguchi, 
Benoit Champagne, and Edith Botek
pp 4105 - 4111; 
 
Efficient Molecular Mechanics for Chemical Reactions:
Multiconfiguration Molecular Mechanics Using Partial 
Electronic Structure Hessians
Hai Lin, Jingzhi Pu, Titus V. Albu, and Donald G. Truhlar
pp 4112 - 4124; 
 
Molecular Orbital Analysis in Evaluation of 
Electron-Transfer Matrix Element by Koopmans' Theory
Shen-Zhuang Lu, Xiang-Yuan Li, and Ji-Feng Liu
pp 4125 - 4131; 
 
Studies of Population Analysis at the Correlated 
Level: Determination of Three-Center Bond Indices
Luis Lain, Alicia Torre, and Roberto Bochicchio
pp 4132 - 4137; 
 
Accurate Determination of the Equilibrium and 
Vibrationally Averaged Structural and Molecular
Properties of Difluoromethanimine (F2CNH) 
from ab Initio Calculations
Cristina Puzzarini and Alberto Gambi
pp 4138 - 4145;  
 
Accurate Vibrational Spectra of Large Molecules 
by Density Functional Computations beyond the 
Harmonic Approximation: The Case of Azabenzenes
Vincenzo Barone
pp 4146 - 4150; 
 
Theoretical Study on Static Second Hyperpolarizabilities 
for Several -Conjugated Systems Including Nitrogen 
Atoms: Effects of Charged Defects and Extension of -Conjugation
Satoru Yamada, Masayoshi Nakano, Masahiro Takahata, 
Ryohei Kishi, Tomoshige Nitta, and Kizashi Yamaguchi
pp 4151 - 4155; 
 
Marked Increments of Stability and Proton Affinity 
of the Protonated, Zwitterionic Glycine Induced 
by the Attachment of Two Excess Electrons
Hongqi Ai, Yuxiang Bu, Ping Li, and Lixiang Sun
pp 4156 - 4162; 

GENERAL PHYSICAL CHEMISTRY 
 
Direct Observation of the Forbidden Hydrogen Atom 
Adduct to Acetonitrile: A Neutralization-Reionization 
Mass Spectrometric and CCSD(T) ab Initio/RRKM Study
Xiaohong Chen, Erik A. Syrstad, and Frantiek Tureek
pp 4163 - 4173;