Journal of Physical Chemistry A, 2003, V 107, N. 38, September 25.

LETTERS

 Evaluation of the Analogy between Exceptions to the Generalized
 Maximum Hardness Principle for Non-Totally-Symmetric
 Vibrations and the Pseudo-Jahn-Teller Effect
 Lluis Blancafort, Miquel Torrent-Sucarrat,
 Josep M. Luis, Miquel Duran, and Miquel Sola
 pp 7337 - 7339; 

ARTICLES

DYNAMICS AND RELAXATION 
 
Dynamics of Solvation of the Fluorescent State of Some Electron
Donor-Acceptor Molecules in Room Temperature Ionic Liquids,
[BMIM][(CF3SO2)2N] and [EMIM][(CF3SO2)2N]
Rana Karmakar and Anunay Samanta
pp 7340 - 7346; 
 
 
Dynamics of Chemical and Charge-Transfer Reactions
of Molecular Dications. IV. Proton Transfer and Reactions
of Dication Isomers in the CHCl2+ + D2 System
Jana Roithova, Jan abka, Jan Hruak, Roland Thissen, and Zdenek Herman
pp 7347 - 7354; 
 
An Ab Initio Study of the Potential Energy Surface of the
Reaction CHCl2+ + H2 and Comparison with Experimental Data
Jana Roithova, Jan Hruak, and Zdenek Herman
pp 7355 - 7363; 
 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS 
 
Spectroscopic Studies of the S0-S1 Transition of Substituted
1-Aminonaphthalenes in a Supersonic Jet
Francoise Lahmani, Anne Zehnacker-Rentien, Laurent H. Coudert,
and Klaas A. Zachariasse
pp 7364 - 7372;  
 
 
Laser Photoelectron Spectroscopy and Dynamics of S1 p-Fluorotoluene
Susan M. Bellm, Paul T. Whiteside, and Katharine L. Reid
pp 7373 - 7379; 
 
 Parallel-Tempering Monte Carlo Study of (H2O)n = 6-9
Arnold N. Tharrington and Kenneth D. Jordan
pp 7380 - 7389;  
 
 
Matrix Isolation of Electron Bombarded Gases Containing Fe(CO)5:
An FTIR Absorption Study of Neutral and Anion Decomposition Products
J. Mark Parnis, Matthew G. K. Thompson, and Lisa M. Ashenhurst
pp 7390 - 7395;   
 
 
Infrared Photodissociation Spectroscopy of Mass-Selected Al+(CO2)n
and Al+(CO2)nAr Clusters
R. S. Walters, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan
pp 7396 - 7405;  
 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY 
 
Solvated Ion Evaporation from Charged Water Nanodroplets
Vasiliy Znamenskiy, Ioan Marginean, and Akos Vertes
pp 7406 - 7412; 
 
Modeling Kinetic Shifts and Competition in Threshold
Collision-Induced Dissociation. Case Study: n-Butylbenzene
Cation Dissociation
Felician Muntean and P. B. Armentrout
pp 7413 - 7422;  
 
 
Radiolytic Reactions of Monochloramine in Aqueous Solutions
G. A. Poskrebyshev, R. E. Huie, and P. Neta
pp 7423 - 7428;  
 
 
Modeling the Organic Nitrate Yields in the Reaction of Alkyl
Peroxy Radicals with Nitric Oxide. 1. Electronic Structure
Calculations and Thermochemistry
Lawrence L. Lohr, John R. Barker, and Robert M. Shroll
pp 7429 - 7433; 
 
 
Modeling the Organic Nitrate Yields in the Reaction of Alkyl
Peroxy Radicals with Nitric Oxide. 2. Reaction Simulations
John R. Barker, Lawrence L. Lohr, Robert M. Shroll, and Susan Reading
pp 7434 - 7444; 
 
 
Investigating the Dynamics of Carbanion Protonation by Means
of Laser Flash Electron Photoinjection from an Electrode
Jean Gamby, Philippe Hapiot, and Jean-Michel Saveant
pp 7445 - 7453; 
 
 
Direct Determination of Kinetic Rates from Single-Molecule
Photon Arrival Trajectories Using Hidden Markov Models
Michael Andrec, Ronald M. Levy, and David S. Talaga
pp 7454 - 7464; 
 
 
Mercury and Reactive Halogens: The Thermochemistry of
Hg + {Cl2, Br2, BrCl, ClO, and BrO}
Nikolai B. Balabanov and Kirk A. Peterson
pp 7465 - 7470;   
 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY 
 
Transferability of Atomic Volumes and Charges in
the Peptide Bond Region in the Solid State
Birger Dittrich, Stephan Scheins, Carsten Paulmann, and Peter Luger
pp 7471 - 7474; 
 
 
Controlling the Extent of Diradical Character by
Utilizing Neighboring Group Interactions
Yousung Jung and Martin Head-Gordon
pp 7475 - 7481;  
 
 
Generalized Graph Matrix, Graph Geometry, Quantum Chemistry,
and Optimal Description of Physicochemical Properties
Ernesto Estrada
pp 7482 - 7489; 
 
The Usefulness of Density Functional Theory To Describe the
Tautomeric Equilibrium of 4,6-Dimethyl-2-mercaptopyrimidine in Solution
Raul Martos-Calvente, Victor. A. de la Pena O'Shea,
Jose M. Campos-Martin, and Jose L. G. Fierro
pp 7490 - 7495;
 
Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the
Electron Density and of Electron Delocalization
Cherif F. Matta and Jesus Hernandez-Trujillo
pp 7496 - 7504; 
 
 
Ionization Dynamics of trans-Formanilide-H2O Complexes:
A Direct ab Initio Dynamics Study
Hiroto Tachikawa, Manabu Igarashi, and Teruo Ishibashi
pp 7505 - 7513; 
 
 
Ab Initio Study of Spectral and Thermochemical Properties of 1H-Phospholes
David Delaere, Nguyen-Nguyen Pham-Tran, and Minh Tho Nguyen
pp 7514 - 7523;   
 
 
Structure of Solvated Fe(CO)5: FTIR Measurements and
Density Functional Theory Calculations
Yan Jiang, Taewoo Lee, and Christoph G. Rose-Petruck
pp 7524 - 7538;   
 
 
Theoretical Prediction of the Co-C Bond Strength in Cobalamins
Kasper P. Jensen and Ulf Ryde
pp 7539 - 7545; 
 
 
Theoretical Study of the CH4·(H2O)2 and CH4. H5O2+ Complexes.
Three-Hydrogen-Atoms Interaction
Eugene S. Kryachko and Therese Zeegers-Huyskens
pp 7546 - 7551;   
 
 
A Quantum-Chemistry-Based Potential for a Poly(ester urethane)
Grant D. Smith, Dmitry Bedrov, Oleksiy Byutner, Oleg Borodin,
Chakravarthy Ayyagari, and Thomas D. Sewell
pp 7552 - 7560;
 
 
Electric Polarization of Dilute Polar Solutions: Revised
Treatment for Arbitrary Shaped Molecules
Ivan Vlassiouk and Sergei Smirnov
pp 7561 - 7566;  
 
 
Characterization of the Giant Transient Dipole Generated by
Photoinduced Electron Transfer in a
Carotene-Porphyrin-Fullerene Molecular Triad
Sergei N. Smirnov, Paul A. Liddell, Ivan V. Vlassiouk,
Alexey Teslja, Darius Kuciauskas, Charles L. Braun,
Ana L. Moore, Thomas A. Moore, and Devens Gust
pp 7567 - 7573;   
  
1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol:
A Comparative ab Initio Study
Marc F. A. Hendrickx and Chris Vinckier
pp 7574 - 7580;
 
Local Orbitals for the Truncation of Inactive Space:
Application to Magnetic Systems
Carmen J. Calzado, Stefano Evangelisti, and Daniel Maynau
pp 7581 - 7588;  
 
 
Three-Fragment Counterpoise Correction of Potential
Energy Curves for Proton-Transfer Reactions
Alessandro Ponti and Massimo Mella
pp 7589 - 7596; 
 
 
Evaluation of Hydration Enthalpies of Monatomic Cations by
Considering Both Long-Range and Short-Range Interactions
Nobuyuki Ichieda, Megumi Kasuno, Khaleda Banu,
Sorin Kihara, and Hirohide Nakamatsu
pp 7597 - 7603; 
 
 
Theoretical Investigations into the Structural and Electronic
Influences on the Hydrogen Bonding in Doped Polyaniline
Joel P. Foreman and Andrew P. Monkman
pp 7604 - 7610;    
 
 
A Direct Classical Trajectory Study of HCl Elimination
from the 193 nm Photodissociation of Vinyl Chloride
Emilio Martinez Nunez, Antonio Fernandez-Ramos,
Saulo A. Vazquez, F. Javier Aoiz, and Luis Banares
pp 7611 - 7618; 


One-Electron Oxidation and Reduction of Different
Tautomeric Forms of Azo Dyes: A Pulse Radiolysis Study
Kiran K. Sharma, Peter O'Neill, John Oakes,
Stephen N. Batchelor, and B. S. Madhava Rao
pp 7619 - 7628; 
 
 
Accurate 13C and 15N Chemical Shift and 14N Quadrupolar
Coupling Constant Calculations in Amino Acid Crystals:
Zwitterionic, Hydrogen-Bonded Systems
Mark Strohmeier, Dirk Stueber, and David M. Grant
pp 7629 - 7642;  
 
 
Theoretical Study of NCO and RCCH (R = H, CH3, F, Cl, CN)
[3 + 2] Cycloaddition Reactions
Hsin-Tsung Chen and Jia-Jen Ho
pp 7643 - 7649;  
 
 
Theoretical Investigation of the Electronic States
of Calcium Carbide, CaC
Aristotle Papakondylis and Aristides Mavridis
pp 7650 - 7655;  
 
GENERAL PHYSICAL CHEMISTRY 
 
Mass-Selected Ion Mobility Studies of the Isomerization
of the Benzene Radical Cation and Binding Energy of
the Benzene Dimer Cation. Separation of Isomeric
Ions by Dimer Formation
Mark Rusyniak, Yehia Ibrahim, Edreese Alsharaeh,
Michael Meot-Ner (Mautner), and M. Samy El-Shall
pp 7656 - 7666;