Journal of Chemical Physics, 2003, V 118, N 1.

The Journal of Chemical Physics, 2003, V 118, N 1, January 1.

COMMUNICATIONS

Proton tunneling in fatty acid/soap crystals?
A. Marco Saitta and Michael L. Klein
pp. 1-3

Low temperature electronic transport and electron transfer through
organic macromolecules
Natalya Zimbovskaya
pp. 4-7

Vibronic spectrum of the Ag(NH3)2 complex
Jun Miyawaki, Schahla Djafari, Ko-ichi Sugawara, and Harutoshi Takeo
pp. 8-11

Unusual excitation intensity dependence of fluorescence of CdTe
nanoparticles
Fanxin Wu, James W. Lewis, David S. Kliger, and Jin Z. Zhang
pp. 12-16

ARTICLES

Theoretical Methods and Algorithms

Semiclassically optimized complex absorbing potentials of polynomial form.
I. Pure imaginary case
Bill Poirier and Tucker Carrington, Jr.
pp. 17-28

Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin
states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians
Dadi Dai and Myung-Hwan Whangbo
pp. 29-39

Hyperfine coupling tensors for multi-configurational quasi-degenerate
perturbation theory
Michael V. Pak and Mark S. Gordon
pp. 40-45

Wave packet interferometry for short-time electronic energy transfer:
Multidimensional optical spectroscopy in the time domain
Jeffrey A. Cina, Dmitri S. Kilin, and Travis S. Humble
pp. 46-61

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions,
Scattering, and Photochemistry

Dissociative photoionization of CH2Cl2 and enthalpy of formation of CHCl+:
Experiments and calculations
Su-Yu Chiang, Mohammed Bahou, K. Sankaran, Yuan-Pern Lee, Hsiu-Feng Lu,
and Ming-Der Su
pp. 62-69

Collisional deexcitation of the excited rare gas atoms in resonant states: The
Watanabe-Katsuura theory revisited
Hironobu Fukuzawa, Makoto Murata, Naoharu Kiyoto, Tomonori Mukai, Yuji Fukuchi,
Deba Bahadur Khadka, Masatoshi Ukai, Takeshi Odagiri, Kosei Kameta,
Noriyuki Kouchi, and Yoshihiko Hatano
pp. 70-74

A comparative study of elastic scattering of low-energy electrons by boron,
aluminum and gallium trihalides
Romarly F. da Costa, Luiz G. Ferreira, Marco A. P. Lima, and Ma'rcio H. F. Bettega
pp. 75-82

A theoretical prediction on intermolecular monoelectron dihydrogen bond H
[[centered ellipsis]] e [[centered ellipsis]] H in the cluster anion
(FH)2{e}(HF)2
Xi-Yun Hao, Zhi-Ru Li, Di Wu, Yi Wang, Ze-Sheng Li, and Chia-Chung Sun
pp. 83-86

Magnetic field quenching of individual rotational levels of the A~ 1Au, 2v
[₃^[prime]] state of acetylene
Vladimir I. Makarov and Edwin Quin~ones
pp. 87-92

Collisionally enhanced isotopic selectivity in multiphoton dissociation of
vibrationally excited CF3H
O. V. Boyarkin, M. Kowalczyk, and T. R. Rizzo
pp. 93-103

Ab initio study of the spectroscopy of AgI: A complete active space self-
consistent field+averaged coupled pair functional approach to the lowest excited
states
A. Rami'rez-Soli's
pp. 104-112

Laser spectroscopy of free pentacene molecules (II): Stark effect of the
vibrationless S1 [<--] S0 transition
E. Heinecke, D. Hartmann, and A. Hese
pp. 113-120

Lifetime measurements and quantum-defect theory treatment of the k 3 [Pi]
[_u^-] state of hydrogen molecule
T. Kiyoshima, S. Sato, E. A. Pazyuk, A. V. Stolyarov, and M. S. Child
pp. 121-129

Electronic structure and spectroscopic properties of electronic states of VC2,
VC [₂^-] , and VC [₂⁺]
D. Majumdar, S. Roszak, and K. Balasubramanian
pp. 130-141

Theoretical study of the low-lying electronic states of ruthenium trimer (Ru3)
Rui Guo and K. Balasubramanian
pp. 142-148

Unimolecular decay pathways of state-selected CO [₂⁺] in
the internal energy range of 5.2-6.2 eV: An experimental and theoretical study
Jianbo Liu, Wenwu Chen, M. Hochlaf, Ximei Qian, Chao Chang, and C. Y. Ng
pp. 149-163

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Ultrafast transient dynamics of Zn(II) porphyrins: Observation of vibrational
coherence by controlling chirp of femtosecond pulses
Min-Chul Yoon, Dae Hong Jeong, Sung Cho, Dongho Kim, Hanju Rhee, and Taiha Joo
pp. 164-171

Temperature dependence of the viscosity of nonpolymeric liquids
Jyh-Ping Hsu and Sung-Hwa Lin
pp. 172-178

Crossover from nonadiabatic to adiabatic electron transfer reactions:
Multilevel blocking Monte Carlo simulations
L. Mu"hlbacher and R. Egger
pp. 179-191

Spin relaxation of radicals in low and zero magnetic field
M. V. Fedin, P. A. Purtov, and E. G. Bagryanskaya
pp. 192-201

Collective dynamics of liquid HCl: The density-density and longitudinal current
correlations
U. Balucani, D. Pasqualini, G. Garberoglio, R. Vallauri, and G. Sutmann
pp. 202-208

Extended rotational diffusion and dielectric relaxation of symmetrical top
molecules in a dc electric field
S. V. Titov, Yu. P. Kalmykov, and W. T. Coffey
pp. 209-220

Development of a simple, self-consistent polarizable model for liquid water
Haibo Yu, Tomas Hansson, and Wilfred F. van Gunsteren
pp. 221-234

Water structure in supercritical mixtures of water and rare gases
A. Botti, F. Bruni, A. Isopo, G. Modesti, C. Oliva, M. A. Ricci, R. Senesi,
and A. K. Soper
pp. 235-241

Stability of ice XII relative to ice V and ice VI at high pressures
G. P. Johari
pp. 242-248

Instabilities in a spatially correlated autocatalytic chemical system
J. Chakrabarti
pp. 249-254

Geometry optimization of molecules in solution: Joint use of the mean field
approximation and the free-energy gradient method
I. Fdez. Galva'n, M. L. Sa'nchez, M. E. Marti'n, F. J. Olivares del Valle, and M. A. Aguilar
pp. 255-263

Vibrational spectroscopy of HOD in liquid D2O. III. Spectral diffusion, and
hydrogen-bonding and rotational dynamics
C. P. Lawrence and J. L. Skinner
pp. 264-272

Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction
Christopher Hardacre, John D. Holbrey, S.E. Jane McMath, Daniel T. Bowron, and
Alan K. Soper
pp. 273-278

Solvation structure, thermodynamics, and conformational dependence of alanine
dipeptide in aqueous solution analyzed with reference interaction site model
theory
Qizhi Cui and Vedene H. Smith, Jr.
pp. 279-290

The role of different reorganization energies within the Zusman theory of
electron transfer
Jesu's Casado-Pascual, Manuel Morillo, Igor Goychuk, and Peter Ha"nggi
pp. 291-303

Free energy determination of phase coexistence in model C60: A comprehensive
Monte Carlo study
D. Costa, G. Pellicane, M. C. Abramo, and C. Caccamo
pp. 304-310

High frequency acoustic modes in vitreous beryllium fluoride probed by
inelastic x-ray scattering
T. Scopigno, S. N. Yannopoulos, D. Th. Kastrissios, G. Monaco, E. Pontecorvo,
G. Ruocco, and F. Sette
pp. 311-316

Surfaces, Interfaces, and Materials

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar
surfaces using QM/MM embedding
S. A. French, A. A. Sokol, S. T. Bromley, C. R. A. Catlow, S. C. Rogers, and P. Sherwood
pp. 317-320

Oxygen atom interactions with fused silica surfaces: 1D and 3P state-resolved
energy transfer dynamics
Steven A. Buntin and Maritoni Litorja
pp. 321-328

Computer modeling of the liquid-vapor interface of an associating Lennard-Jones
fluid
Jose' Alejandre, Yurko Duda, and Stefan Sokolowski
pp. 329-336

Two regimes of thermal resistance at a liquid-solid interface
L. Xue, P. Keblinski, S. R. Phillpot, S. U.-S. Choi, and J. A. Eastman
pp. 337-339

Phase transitions in systems small enough to be clusters
D. Reguera, R. K. Bowles, Y. Djikaev, and H. Reiss
pp. 340-353

Time-dependent laminar electrokinetic slip flow in infinitely extended
rectangular microchannels
Jun Yang and Daniel Y. Kwok
pp. 354-363

The deposition angle-dependent density of amorphous solid water films
Z. Dohna'lek, Greg A. Kimmel, Patrick Ayotte, R. Scott Smith, and Bruce D. Kay
pp. 364-372

Polymers, Biopolymers, and Complex Systems

Analytic ab initio determination of the elastic modulus in stereoregular
polymers: Analytical integral derivatives, long-range effects, implementation,
and examples
Denis Jacquemin, Jean-Marie Andre', and Benoi^t Champagne
pp. 373-388

Supramolecular structure of helical ribbons self-assembled from a [beta] -sheet
peptide
Wonmuk Hwang, Davide M. Marini, Roger D. Kamm, and Shuguang Zhang
pp. 389-397

Effects of sizes of charged species on the flocculation of biocolloids:
Absorption of cations in membrane layer
Yung-Chih Kuo
pp. 398-406

Liquid-liquid phase separation in solutions of living semiflexible polymers
Sagar S. Rane
pp. 407-413

Theory of intrapolymer excimer-formation kinetics
Jaeyoung Sung, Jinuk Lee, and Sangyoub Lee
pp. 414-424

Gibbs ensemble simulation of symmetric mixtures composed by the homopolymers
AA, BB and their common block copolymer AB
Antonio Poncela, Ana M. Rubio, and Juan J. Freire
pp. 425-433

Studies on energy transfer in dendrimer supermolecule using classical random
walk model and Eyring model
Dipankar Rana and Gautam Gangopadhyay
pp. 434-443

Growth algorithms for lattice heteropolymers at low temperatures
Hsiao-Ping Hsu, Vishal Mehra, Walter Nadler, and Peter Grassberger
pp. 444-451

LETTERS TO THE EDITOR

Notes

An interpretation of the low-frequency spectrum of liquid water
Joan A`ngel Padro' and Jordi Marti'
pp. 452-453

Statistics of transitions in single molecule kinetics
Irina V. Gopich and Attila Szabo
pp. 454-455