The Journal of Chemical Physics, 2003, V 118, N 4, January 22.
COMMUNICATIONS
Phonon dispersion curves in KOD-doped ice observed by neutron scattering
Hiroshi Fukazawa, Susumu Ikeda, Mitsugu Oguro, Stephen M. Bennington,
and Shinji Mae
pp. 1577-1580
Spin-exchange optical pumping of high-density xenon-129
Muhammad G. Mortuza, Satyanarayana Anala, Galina E. Pavlovskaya, Todd J. Dieken,
and Thomas Meersmann
pp. 1581-1584
A crossed molecular beams study of the O(3P) + H2 reaction: Comparison of
excitation function with accurate quantum reactive scattering calculations
Donna J. Garton, Timothy K. Minton, Biswajit Maiti, Diego Troya, and George C.
Schatz
pp. 1585-1588
Molecular dynamics simulations of microwave heating of water
Niall J. English and J. M. D. MacElroy
pp. 1589-1592
Arrhenius viscosity in fragile liquids due to non-Newtonian effects
Daniel J. Lacks
pp. 1593-1595
ARTICLES
Theoretical Methods and Algorithms
A path integral approach to molecular thermochemistry
Kurt R. Glaesemann and Laurence E. Fried
pp. 1596-1603
A comparison of polarized double-zeta basis sets and natural orbitals for full
configuration interaction benchmarks
Micah L. Abrams and C. David Sherrill
pp. 1604-1609
Full configuration interaction potential energy curves for breaking bonds to
hydrogen: An assessment of single-reference correlation methods
Antara Dutta and C. David Sherrill
pp. 1610-1619
Linear response functions for coupled cluster/molecular mechanics including
polarization interactions
Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, and Ove Christiansen
pp. 1620-1633
A mode-selective quantum chemical method for tracking molecular vibrations
applied to functionalized carbon nanotubes
Markus Reiher and Johannes Neugebauer
pp. 1634-1641
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Discovery of the optically forbidden S1-S0 transition of silylidene (H2C
[[Double Bond]] Si)
Tony C. Smith, Corey J. Evans, and Dennis J. Clouthier
pp. 1642-1648
Rotational spectrum, dynamics, and bond energy of the floppy dimethylether
[[centered ellipsis]] neon van der Waals complex
Assimo Maris and Walther Caminati
pp. 1649-1652
Ab initio potential energy surface for vibrational state calculations of H2CO
Kiyoshi Yagi, Chikako Oyanagi, Tetsuya Taketsugu, and Kimihiko Hirao
pp. 1653-1660
Temperature dependence of the collisional energy transfer of OH(v = 10) between
220 and 310 K
Jean Lacoursie`re, Mark J. Dyer, and Richard A. Copeland
pp. 1661-1666
The H2-H complex: Interaction-induced dipole surface and infrared absorption spectra
Magnus Gustafsson, Lothar Frommhold, and Wilfried Meyer
pp. 1667-1672
A theoretical study of cis-trans isomerization in HONO using an empirical
valence bond potential
Yin Guo and Donald L. Thompson
pp. 1673-1678
Time delays in cold elastic scattering
David Field and Lars Bojer Madsen
pp. 1679-1683
Solvated electron in (H2O)20- and (H2O)21- clusters: A theoretical study
Arshad Khan
pp. 1684-1687
Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum
chemical predictions
Wai-To Chan and I. P. Hamilton
pp. 1688-1701
The valence-excited states T1-T4 and S1-S2 of acetylene: A high-level MR-CISD
and MR-AQCC investigation of stationary points, potential energy surfaces, and
surface crossings
Elizete Ventura, Michal Dallos, and Hans Lischka
pp. 1702-1713
Multireference configuration interaction calculations of some low-lying states
of positronium hydride
Shiro L. Saito
pp. 1714-1720
Molecular structure, vibrational frequencies, energetics, and excited states of
the HOONO + ions
John D. Watts and Joseph S. Francisco
pp. 1721-1728
Untrapped dynamics of molecules within an accelerating optical lattice
Guangjiong Dong, Weiping Lu, and P. F. Barker
pp. 1729-1734
Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid
dimers based on first-principles anharmonic couplings
Gina M. Florio, Timothy S. Zwier, Evgeniy M. Myshakin, Kenneth D. Jordan, and
Edwin L. Sibert III
pp. 1735-1746
Electronic structure of isolated PtX [62-] (X = F,Cl,Br) dianions
Thomas Sommerfeld, Sven Feuerbacher, Markus Pernpointner,
and Lorenz S. Cederbaum
pp. 1747-1755
Electron-impact ionization of the simple alcohols
R. Rejoub, C. D. Morton, B. G. Lindsay, and R. F. Stebbings
pp. 1756-1760
Theoretical investigation of glycine-2Ben+ (n = 0,1,2) complexes in gas phase:
Origin of negative dissociation energies
Hongqi Ai, Yuxiang Bu, and Zhida Chen
pp. 1761-1772
Separating contributions from multiple structural isomers in anion
photoelectron spectra: Al3O [3 - ] beam hole burning
F. Ahu Akin and Caroline Chick Jarrold
pp. 1773-1778
An ab initio study of the pathways for the reaction between CH3O2 and BrO
radicals
Sujata Guha and Joseph S. Francisco
pp. 1779-1793
C-C bond fission pathways of chloroalkenyl alkoxy radicals
Dan Zhang, Renyi Zhang, and David T. Allen
pp. 1794-1801
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
High-pressure spectroscopic probe of hydrophobic hydration of the methyl groups
in dimethyl sulfoxide
Hai-Chou Chang, Jyh-Chiang Jiang, Chun-Min Feng, Yu-Chuan Yang, Chih-Chia Su,
Pei-Jung Chang, and Sheng Hsien Lin
pp. 1802-1807
Ultrafast excitation of out-of-plane vibrations and vibrational energy
redistribution after internal conversion of 4-nitroaniline
V. Kozich, W. Werncke, A. I. Vodchits, and J. Dreyer
pp. 1808-1814
The high-pressure chemistry of butadiene crystal
Margherita Citroni, Matteo Ceppatelli, Roberto Bini, and Vincenzo Schettino
pp. 1815-1820
Studying the affinity and kinetics of molecular association with molecular-
dynamics simulation
Yingkai Zhang and J. Andrew McCammon
pp. 1821-1827
Dynamics of glass-forming liquids. VII. Dielectric relaxation of supercooled
tris-naphthylbenzene, squalane, and decahydroisoquinoline
Ranko Richert, Kalyan Duvvuri, and Lien-Thi Duong
pp. 1828-1836
Thermodynamically consistent description of the work to form a nucleus of any
size
Dimo Kashchiev
pp. 1837-1851
Equation of state for hard Gaussian overlap fluids
Enrique de Miguel and Elvira Marti'n del Ri'o
pp. 1852-1858
On the validity of dielectric continuum models in application to solvation in
molecular solvents
Anatoli Milischuk and Dmitry V. Matyushov
pp. 1859-1862
Phase diagrams for sonoluminescing bubbles: A comparison between experiment and
theory
Ruediger Toegel and Detlef Lohse
pp. 1863-1875
Primary charge separation in the bacterial reaction center: Validity of
incoherent sequential model
Michal Pudlak
pp. 1876-1882
On the actinic wavelength dependence of OClO photochemistry in solution
Paul M. Wallace, Josh C. Bolinger, Sophia C. Hayes, and Philip J. Reid
pp. 1883-1890
Surfaces, Interfaces, and Materials
On the structure of Lennard-Jones fluids confined in crystalline slitlike pores
A. Patrykiejew, L. Salamacha, and S. Sokolowski
pp. 1891-1903
Chain-length-dependent change in the structure of self-assembled monolayers of
n-alkanethiols on Au(111) probed by broad-bandwidth sum frequency generation
spectroscopy
Naoya Nishi, Daisuke Hobara, Masahiro Yamamoto, and Takashi Kakiuchi
pp. 1904-1911
Infrared and Raman features of a series of [alpha] , [omega] -
bis(arylthio)oligothiophenes as molecular wires. A [pi] -electron delocalization
efficiency study
J. Casado, R. G. Hicks, V. Herna'ndez, D. J. T. Myles, M. C. Ruiz Delgado,
and J. T. Lo'pez Navarrete
pp. 1912-1920
High pressure effects on the structure and spectroscopy of V3+ substitutional
defects in Cs2NaYCl6. An ab initio embedded cluster study
Luis Seijo and Zoila Barandiara'n
pp. 1921-1928
Kinetics of H2 (D2) desorption from a Ge(100)-2?1:H (D) surface studied using
scanning tunneling microscopy and temperature programmed desorption
Jun Young Lee, Jae Yeol Maeng, Ansoon Kim, Young Eun Cho, and Sehun Kim
pp. 1929-1936
Water structure and dynamics in phosphate fluorosurfactant based reverse
micelle: A computer simulation study
Sanjib Senapati and Max L. Berkowitz
pp. 1937-1944
Dielectric response of concentrated colloidal suspensions
F. Carrique, F. J. Arroyo, M. L. Jime'nez, and A. V. Delgado
pp. 1945-1956
Molecular dynamics simulations of ionic concentration gradients across model
bilayers
Jonathan N. Sachs, Horia I. Petrache, Daniel M. Zuckerman, and Thomas B. Woolf
pp. 1957-1969
Polymers, Biopolymers, and Complex Systems
Semiflexible random A-B block copolymers under tension
Pallavi Debnath and Binny J. Cherayil
pp. 1970-1978
Can dendrimers be viewed as compact colloids? A simulation study of the
fluctuations in a dendrimer of fourth generation
H. M. Harreis, C. N. Likos, and M. Ballauff
pp. 1979-1988
Hydration structure of met-enkephalin: A molecular dynamics study
Jacek Dudowicz, Karl F. Freed, and Min-yi Shen
pp. 1989-1995
Change in the temperature dependence of segmental dynamics in deeply
supercooled polycarbonate
Courtney T. Thurau and M. D. Ediger
pp. 1996-2004
Stokes-Einstein relations and the fluctuation-dissipation theorem in a
supercooled colloidal fluid
Daniel Bonn and Willem K. Kegel
pp. 2005-2009
Theory for the rate of contact formation in a polymer chain with local
conformational transitions
Huan-Xiang Zhou
pp. 2010-2015
LETTERS TO THE EDITOR
Notes
The dissociation energy of BrCl and the equilibrium constant for its formation
reaction in the gas phase
Joel Tellinghuisen
pp. 2016-2017