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;