Journal of Physical Chemistry A, 2003, V 107, N 41, October 16.

LETTERS 
  

Unexpected Substituent Effects in 
Face-to-Face -Stacking Interactions
Mutasem Omar Sinnokrot and C. David Sherrill
pp 8377 - 8379; 
 
Evidence of a Surprising Channeling of Ring-Opening 
Energy to the H2 Product in the H + c-C3H6  
H2 + C3H5 ion Reaction
Nicholas S. Shuman, Abneesh Srivastava,
Carl A. Picconatto, David S. Danese, 
Paresh C. Ray, and James J. Valentini
pp 8380 - 8382; 
 

ARTICLES 
 
DYNAMICS AND RELAXATION  
 
Femtosecond Fluorescence Upconversion Study of 
the Rotations of Perylene and Tetracene in Hexadecane
Jianhua Xu, Xiaohua Shen, and Jay R. Knutson
pp 8383 - 8387; 
 
Interference, Dephasing, and Coherent Control in 
Time-Resolved Frequency Domain Two-Dimensional Vibrational Spectra
Kent A. Meyer and John C. Wright
pp 8388 - 8395; 
 
Rates of Electronic Energy Transfer in Conformationally 
Flexible Bichromophoric Macrocyclic Complexes: 
A Combined Experimental and Molecular Modeling Study
Evan G. Moore, Paul V. Bernhardt, 
Anatolio Pigliucci, Mark J. Riley, and Eric Vauthey
pp 8396 - 8403;  
 
Variable-Range Hopping Electron Transfer through 
Disordered Bridge States: Application to DNA
Thomas Renger and R. A. Marcus
pp 8404 - 8419; 
 
Wave Packet Study of Ultrafast Relaxation in Ice Ih 
and Liquid Water. Resonant Intermolecular 
Vibrational Energy Transfer
Jens Aage Poulsen, Gunnar Nyman, and Sture Nordholm
pp 8420 - 8428;  
 
Photoinduced Electron Transfer for Pyrromethene Dyes
Guilford Jones II, Satish Kumar, Oksana Klueva, 
and Dennis Pacheco
pp 8429 - 8434; 
 
Kinetics of SN1 Reactions in Binary Liquid Mixtures 
near the Critical Point of Solution
Yeong Woo Kim and James K. Baird
pp 8435 - 8443; 
 
Molecular Size Effect on the Site Dependent 
Photofragmentation of N and O K-Shell Excited 
CH3CO(CH2)nCN (n = 0-3)
K. Okada, S. Tanimoto, T. Morita, K. Saito, 
T. Ibuki, and T. Gejo
pp 8444 - 8448; 
 
 Solvation Statics and Dynamics of Coumarin 153 
in Dioxane-Water Solvent Mixtures
Tatiana Molotsky and Dan Huppert
pp 8449 - 8457; 
 
Multidimensional Hydrogen Bond Dynamics in Salicylaldimine:
Coherent Nuclear Wave Packet Motion versus 
Intramolecular Vibrational Energy Redistribution
M. Petkovi and O. Kuhn
pp 8458 - 8466;

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS  
 
Relaxivity Studies on Dinitroxide and Polynitroxyl 
Functionalized Dendrimers: Effect of Electron 
Exchange and Structure on Paramagnetic Relaxation Enhancement
Ashok J. Maliakal, Nicholas J. Turro, 
Anton W. Bosman, Jeroen Cornel, and E. W. Meijer
pp 8467 - 8475; 
 
Gas-Phase Reaction of Hydrated CO2- Anion Radical with CH3I
Tatsuya Tsukuda and Takashi Nagata
pp 8476 - 8483; 
 
A Comparative Study of Cation and Anion Cluster Reaction 
Products: The Reaction Mechanisms of Lead Clusters 
with Benzene in Gas Phase
Xiaopeng Xing, Zhixin Tian, Hongtao Liu, and Zichao Tang
pp 8484 - 8491; 
 
Infrared Spectra and DFT Calculations for the Coinage Metal 
Hydrides MH, (H2)MH, MH2, M2H, M2H-, and (H2)CuHCu in 
Solid Argon, Neon, and Hydrogen
Xuefeng Wang, Lester Andrews, Laurent Manceron, 
and Colin Marsden
pp 8492 - 8505; 
 
Excited Singlet (S1) State Resonance Raman Analysis of 
N,N,N',N'-Tetramethylbenzidine and 
N,N,N',N'-Tetramethyl-p-phenylenediamine
Laurent Boilet, Guy Buntinx, Christophe Lefumeux, 
and Olivier Poizat
pp 8506 - 8511; 
 
Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic
Molecules by Electron Energy Loss and X-ray Raman Techniques
Michelle L. Gordon, David Tulumello, Glyn Cooper, 
Adam P. Hitchcock, Pieter Glatzel, Oliver C. Mullins, 
Stephen P. Cramer, and Uwe Bergmann
pp 8512 - 8520; 
 
The Only Stable State of O2- Is the X 2g Ground State 
and It (Still!) Has an Adiabatic Electron 
Detachment Energy of 0.45 eV
Kent M. Ervin, Iwona Anusiewicz, Piotr Skurski, 
Jack Simons, and W. Carl Lineberger
pp 8521 - 8529;  

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY  
 
Gas-Phase Hydration of U(IV), U(V), and U(VI) Dioxo Monocations
Garold L. Gresham, Anita K. Gianotto, Peter de B. Harrington,
Libo Cao, Jill R. Scott, John E. Olson, Anthony D. Appelhans, 
Michael J. Van Stipdonk, and Gary. S. Groenewold
pp 8530 - 8538; 
 
CIDNP Determination of the Rate of In-Cage Deprotonation 
of the Triethylamine Radical Cation
Martin Goez and Ingo Sartorius
pp 8539 - 8546; 
 
Laser Flash Photolysis Study of Chlorofluorocarbene
Eric M. Tippmann and Matthew S. Platz
pp 8547 - 8551; 
 
Mechanism Generation with Integrated Pressure Dependence: 
A New Model for Methane Pyrolysis
David M. Matheu, Anthony M. Dean, Jeffrey M. Grenda, 
and William H. Green, Jr.
pp 8552 - 8565; 
 
A Theoretical Study on the Kinetics of Disproportionation 
versus Association Reaction of CH3 + C2H5
S. Hosein Mousavipour and Zahra Homayoon
pp 8566 - 8574; 
 
Spectroscopy of Hydrothermal Reactions. 27. Simultaneous
Determination of Hydrolysis Rate Constants of Glycylglycine 
to Glycine and Glycylglycine-Diketopiperazine Equilibrium 
Constants at 310-330 C and 275 bar
Jun Li and Thomas B. Brill
pp 8575 - 8577; 
 
 
Infrared Laser Chemistry of Trichlorosilane in View 
of Silicon Isotope Separation
M. Polianski, O. V. Boyarkin, T. R. Rizzo, V. M. Apatin, 
V. B. Laptev, and E. A. Ryabov
pp 8578 - 8583; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY  
 
Theoretical Study of Ni(N4)2, Ni(C4H4)2, and Ni(C2O2)2 Complexes
Qian Shu Li and Jun Guan
pp 8584 - 8593;  
 
 
Theoretical Calculation of Accurate Absolute and Relative Gas- 
and Liquid-Phase O-H Bond Dissociation Enthalpies of 
2-Mono- and 2,6-Disubstituted Phenols, Using DFT/B3LYP
Evangelos G. Bakalbassis, Alexandra T. Lithoxoidou, 
and Anastasios P. Vafiadis
pp 8594 - 8606; 
 
Thermal Rate Coefficients via Variational Transition State 
Theory for the Unimolecular Decomposition/Isomerization 
of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations
Luminita C. Jitariu, Lee D. Jones, Struan H. Robertson,
Michael J. Pilling, and Ian H. Hillier
pp 8607 - 8617; 
 
Theoretical Investigation of the Reaction of Co+ with OCS
Chengbu Liu,, Dongju Zhang, and Wensheng Bian
pp 8618 - 8622; 
 
 Investigation of Particle-Molecule Interactions by 
 Use of a Dielectric Continuum Model
 Marianne Sloth, Solvejg Jrgensen, Merete Bilde, 
 and Kurt V. Mikkelsen
 pp 8623 - 8629; 
 
 
Rules for BN-Substitution in BCN-Fullerenes.  
Separation of BN and C Domains
Tapas Kar, Jayasree Pattanayak, and Steve Scheiner
pp 8630 - 8637; 
 
Infrared Spectrum of p-Benzoquinone in Water Obtained 
from a QM/MM Hybrid Molecular Dynamics Simulation
Marco Nonella, Gerald Mathias, and Paul Tavan
pp 8638 - 8647; 
 
Two Sulfuric Acids in Small Water Clusters
Chang-Geng Ding, Kari Laasonen, and Ari Laaksonen
pp 8648 - 8658; 
 
 
Quantum Chemical Studies on Photoinduced Cis-Trans 
Isomerization and Intramolecular Hydrogen Atom 
Transfer of 2'-Hydroxychalcone
Yasuo Norikane, Naofumi Nakayama, Nobuyuki Tamaoki, 
Tatsuo Arai, and Umpei Nagashima
pp 8659 - 8664; 
 
Torsional Barriers and Correlations between 
Dihedrals in p-Polyphenyls
Ivo Cacelli and Giacomo Prampolini
pp 8665 - 8670; 
 
 
Energy Barriers to Internal Rotation: 
Hyperconjugation and Electrostatic Description
Nina Sadlej-Sosnowska
pp 8671 - 8676; 
 
 
Supramolecular Chirogenesis in Zinc Porphyrins: 
Investigation of Zinc-Freebase Bis-Porphyrin,
New Mechanistic Insights, Extension of Sensing
Abilities, and Solvent Effect
Victor V. Borovkov, Guy A. Hembury, 
Naoyuki Yamamoto, and Yoshihisa Inoue
pp 8677 - 8686; 
 
 
Rapid Estimation of Enthalpies of Formation from 
Hartree-Fock Total Energy and Partial Charges
for Compounds Containing Si, S, and Cl Atoms
Adrienn Ruzsinszky and Gabor I. Csonka
pp 8687 - 8695; 
 
Simulations of the Vibrational Relaxation of I2 in Xe
Shenmin Li and Ward H. Thompson
pp 8696 - 8704; 
 
 
Theoretical Study of the Reaction Mechanism and 
Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4
Stanislav K. Ignatov, Petr G. Sennikov,
Alexey G. Razuvaev, Lev A. Chuprov, Otto Schrems, 
and Bruce S. Ault
pp 8705 - 8713; 
 
Electronegativity: Coordination Compounds
James L. Reed
pp 8714 - 8722; 
 
Infrared, Density-Functional Theory, and Atoms in
Molecules Method Studies on Conformers of 
Some 2-Substituted 1H-Pyrroles
Alina T. Dubis and Sawomir J. Grabowski
pp 8723 - 8729;  
 
Theoretical Study of the Interaction between 
Uracil and Hydrogen Peroxide
Rafal Wysokinski, Danuta Michalska, Dariusz C. Bienko, 
and Therese Zeegers-Huyskens
pp 8730 - 8736; 
 
17O NMR Chemical Shifts of Polyoxides in 
Gas Phase and in Solution
Anan Wu, Dieter Cremer, and Jurgen Gauss
pp 8737 - 8745;  
 
An ab Initio, Infrared, and Raman Investigation 
of Phosphate Ion Hydration
Cory C. Pye and Wolfram W. Rudolph
pp 8746 - 8755; 
 
Ab Initio Study of the Catalytic Reactivity of 
Titanosilsesquioxanes and Titanosiloxanes
Takako Kudo and Mark S. Gordon
pp 8756 - 8762; 
 
Electron-Withdrawing Effects on Metal-Olefin 
Bond Strengths in Ni(PH3)2(CO)(C2XnH4-n), 
X = F, Cl; n = 0-4: A DFT Study
Darin N. Schlappi and David L. Cedeno
pp 8763 - 8773; 

GENERAL PHYSICAL CHEMISTRY  
 
Stirring-Induced Oscillations in an Excitable 
Chemical System with Inhomogeneous Reaction Dynamics
Jichang Wang
pp 8774 - 8778; 
 
Fitting Correlated Data: A Critique of the 
Guggenheim Method and Other Difference Techniques
Joel Tellinghuisen
pp 8779 - 8783; 
 
Effect of Microenvironment on the Fluorescence 
of 2-Hydroxy-Substituted Nile Red Dye: A New 
Fluorescent Probe for the Study of Micelles
Krisztina Nagy, Sinem Gokturk, and Laszlo Biczok
pp 8784 - 8790;