The Journal of Chemical Physics, 2003, V 118, N 24, June 22.
COMMUNICATIONS
TE Low temperature single molecule spectroscopy using vibronic
excitation and dispersed fluorescence detection
AU Alper Kiraz, Moritz Ehrl, Christoph Braeuchle, and
Andreas Zumbusch
PP 10821-10824
ARTICLES
Theoretical Methods and Algorithms
TE Two interacting electrons confined within a sphere: An accurate
solution
AU J.Jung and J.E.Alvarellos
PP 10825-10834
TE N-representability and variational stability in natural orbital
functional theory
AU John M.Herbert and John E.Harriman
PP 10835-10846
TE A fast multipole method combined with a reaction field for
long-range electrostatics in molecular dynamics simulations: The
effects of truncation on the properties of water
AU Gerald Mathias, Bernhard Egwolf, Marco Nonella, and Paul Tavan
PP 10847-10860
TE Density functional response approach for the linear and
nonlinear electric properties of molecules
AU K.B.Sophy and Sourav Pal
PP 10861-10866
TE Correlations between structure and optical properties in
Jahn-Teller Mn^{3+} fluorides: A study of TlMnF_{4} and
NaMnF_{4} under pressure
AU Fernando Rodriguez and Fernando Aguado
PP 10867-10875
TE Continuous transition between Brillouin-Wigner and
Rayleigh-Schroedinger perturbation theory, generalized Bloch
equation, and Hilbert space multireference coupled cluster
AU Jiri Pittner
PP 10876-10889
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Near-infrared spectroscopy of H_{3}^{+} above the barrier to
linearity
AU Jennifer L.Gottfried, Benjamin J.McCall, and Takeshi Oka
PP 10890-10899
TE Electronic structures, vibrational spectra, and revised
assignment of aniline and its radical cation: Theoretical study
AU Piotr M.Wojciechowski, Wiktor Zierkiewicz, Danuta Michalska, and
Pavel Hobza
PP 10900-10911
TE Electronic structure of the pi-bonded Al-C_{2}H_{4} complex:
Characterization of the ground and low-lying excited states
AU Ana-Maria C.Cristian and Anna I.Krylov
PP 10912-10918
TE Free ion formation in K(np)/SF_{6} collisions at
low-to-intermediate n: Velocity dependence of the number and
lifetime of the product ions
AU L.Suess, R.Parthasarathy, and F.B.Dunning
PP 10919-10923
TE Experimental verification of line- and band-shape asymmetry in
the Schumann-Runge system of O_{2}
AU M.Kono, B.R.Lewis, K.G.H.Baldwin, and S.T.Gibson
PP 10924-10928
TE Six-dimensional ab initio potential energy surfaces for
H_{3}O^{+} and NH_{3}: Approaching the subwave number accuracy
for the inversion splittings
AU Timo Rajamaeki, Andrea Miani, and Lauri Halonen
PP 10929-10938
TE The evolution of the monoelectron dihydrogen bond H...e...H in
the symmetric and asymmetric cluster anions (FH)_{n}(HF)_{m}
AU Xi-Yun Hao, Zhi-Ru Li, Di Wu, Ze-Sheng Li, and Chia-Chung Sun
PP 10939-10943
TE Spectroscopy and dynamics of excited states in maleimide and
N-methyl maleimide: Ionic projection and ab initio calculations
AU D.H.A.ter Steege and W.J.Buma
PP 10944-10955
TE The stability of free and oxidized silver clusters
AU M.Schmidt, Ph.Cahuzac, C.Brechignac, and Hai-Ping Cheng
PP 10956-10962
TE Revisiting the stationary points on the potential energy surface
of tetramethylene at the MR-AQCC level using analytic gradients
AU Elizete Ventura, Michal Dallos, and Hans Lischka
PP 10963-10972
TE Glycine-Zn^{+}/Zn^{2+} and their hydrates: On the number of
water molecules necessary to stabilize the switterionic
glycine-Zn^{+}/Zn^{2+} over the nonzwitterionic ones
AU Hongqi Ai, Yuxiang Bu, and Keli Han
PP 10973-10985
TE Dual-level direct dynamics studies for the reactions of
CH_{3}OCH_{3} and CF_{3}OCH_{3} with the OH radical
AU Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun
PP 10986-10995
TE An experimental and theoretical study of the reaction of ethynyl
radicals with nitrogen dioxide (HC[Triple Bond]C+NO_{2})
AU Shaun A.Carl, Hue Minh Thi Nguyen, Minh Tho Nguyen, and
Jozef Peeters
PP 10996-11008
TE Isotropic and anisotropic collision-induced light scattering by
gaseous sulfur hexafluoride at the frequency region of the
nu_{1} vibrational Raman line
AU Y.Le Duff, J.-L.Godet, T.Bancewicz, and K.Nowicka
PP 11009-11016
TE First observation of autodetachment lifetimes of methide,
CH_{3}^{-}
AU Stephen E.Mitchell, Philip M.Conklin, and John W.Farley
PP 11017-11025
TE Spectroscopy and dynamics of methylamine. I. Rotational and
vibrational structures of CH_{3}NH_{2} and CH_{3}ND_{2} in
A~ states
AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim
PP 11026-11039
TE Spectroscopy and dynamics of methylamine. II. Rotational and
vibrational structures of CH_{3}NH_{2} and CH_{3}ND_{2} in
cationic D_{0} states
AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim
PP 11040-11047
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Viscoelasticity of fluids with steeply repulsive potentials
AU G.Rickayzen, J.G.Powles, and D.M.Heyes
PP 11048-11056
TE Three-dimensional simulations of reversible bimolecular
reactions. III. The pseudo-unimolecular ABCD reaction
AU Alexander V.Popov and Noam Agmon
PP 11057-11065
TE Optical spectroscopy of simple aqueous solutions under extreme
conditions
AU H.Vass, D.Edington, and J.Crain
PP 11066-11072
TE Ab initio 0 K isotherm for crystalline
1,1-diamino-2,2-dinitroethylene
AU Maija M.Kuklja, Frank J.Zerilli, and Suhithi M.Peiris
PP 11073-11078
TE Influence of charge distribution on the thermophysical and
dynamical properties of polar linear molecules
AU Sofia Calero, Benito Garzon, and Santiago Lago
PP 11079-11091
TE Heavy (or large) ions in a fluid in an electric field: The
fundamental solution of the Fokker-Planck equation and related
questions
AU Leonardo Ferrari
PP 11092-11099
TE Calculation of crystal and molecular structures of the
temperature and pressure polymorphs of para-dichlorobenzene
p-C_{6}H_{4}Cl_{2}
AU M-M.Thiery and C.Rerat
PP 11100-11110
TE Steady-state thermodynamics of shearing linear viscoelastic
fluids
AU P.J.Daivis and M.L.Matin
PP 11111-11119
TE Interaction of rare-gas-containing molecules with nitrogen:
Matrix-isolation and ab initio study of HArF...N_{2},
HKrF...N_{2}, and HKrCl...N_{2} complexes
AU Antti Lignell, Leonid Khriachtchev, Mika Pettersson, and
Markku Raesaenen
PP 11120-11128
TE Methyl and t-butyl group reorientation in planar aromatic
solids: Low-frequency nuclear magnetic resonance relaxometry and
x-ray diffraction
AU Peter A.Beckmann, Carolyn A.Buser, Kathleen Gullifer,
Frank B.Mallory, Clelia W.Mallory, Gene M.Rossi, and
Arnold L.Rheingold
PP 11129-11138
TE Studies of mobility, interdiffusion, and self-diffusion in
two-component mixtures using the dynamic lattice liquid model
AU Piotr Polanowski and Tadeusz Pakula
PP 11139-11146
Surfaces, Interfaces, and Materials
TE Voltammogram spikes interpreted as envelopes of spikes resulting
from electrode crystals of various sizes: Application to the UPD
of Cu on Au(111)
AU Igor Medved' and Dale A.Huckaby
PP 11147-11159
TE Dynamics of squeeze-out: Theory and experiments
AU S.Zilberman, T.Becker, F.Mugele, B.N.J.Persson, and A.Nitzan
PP 11160-11167
TE Degradation of functionalized alkanethiolate monolayers by 0-18
eV electrons
AU Michael A.Huels, Pierre-Cyrille Dugal, and Leon Sanche
PP 11168-11178
TE The stability of the hydroxylated (0001) surface of
alpha-Al_{2}O_{3}
AU Z.Lodziana, J.K.Norskov, and P.Stoltze
PP 11179-11188
TE Stretching a double-stranded DNA: Nature of the B-form to the
S-form transition
AU Pik-Yin Lai and Zi-cong Zhou
PP 11189-11199
TE State resolved inelastic scattering of N_{2} from Ru(0001)
AU H.Mortensen, E.Jensen, L.Diekhoener, A.Baurichter, A.C.Luntz,
and V.V.Petrunin
PP 11200-11209
TE Theoretical study about adsorption of atomic oxygen on
unmodified and I-modified Ag(100) surface
AU Yun Wang, Lingling Jia, Weilin Dai, Wenning Wang, and
Kangnian Fan
PP 11210-11216
TE Dynamics of the dissociative and nondissociative scattering of
hyperthermal CS_{2}^{+} from a self-assembled fluoroalkyl
monolayer surface on gold substrate
AU Anil K.Shukla, Jean H.Futrell, and Atish D.Sen
PP 11217-11225
TE Role of dynamic trapping in H_{2} dissociation and reflection on
Pd surfaces
AU M.A.Di Cesare, H.F.Busnengo, W.Dong, and A.Salin
PP 11226-11234
TE Correlation between density variation and electrical
conductivity in supercritical selenium probed by small angle
x-ray scattering
AU Marie-Vanessa Coulet, Virginie Simonet, Yoann Calzavara,
Denis Testemale, Jean-Louis Hazemann, Denis Raoux,
Francoise Bley, and Jean-Paul Simon
PP 11235-11238
Polymers, Biopolymers, and Complex Systems>
TE Structure of linear polymeric chains confined between
impenetrable spherical walls
AU R.C.Picu and M.S.Ozmusul
PP 11239-11248
TE Morphology of asymmetric diblock copolymer thin films
AU Iulia Podariu and Amitabha Chakrabarti
PP 11249-11257
TE A Monte Carlo study of shells of hydrophobically modified
amphiphilic copolymer micelles in polar solvents
AU Filip Uhlik, Zuzana Limpouchova, Karel Jelinek, and
Karel Prochazka
PP 11258-11264
TE Electrostatic interactions in dissipative particle
dynamics-simulation of polyelectrolytes and anionic surfactants
AU R.D.Groot
PP 11265-11277
TE Behavior of single nanoparticle/homopolymer chain in ordered
structures of diblock copolymers
AU Qiang Wang, Paul F.Nealey, and Juan J.de Pablo
PP 11278-11285
TE Two-body polyelectrolyte-mediated bridging interactions
AU Rudi Podgornik
PP 11286-11296
TE The central role of excluded volume in the production of
anisotropic stress in deformed polymer melts
AU A.F.Bower and J.H.Weiner
PP 11297-11306
TE Suppression of multiple scattering for the critical mixture
polystyrene/cyclohexane: Application of the one-beam cross
correlation technique
AU Joerg-Michael Schroeder, Alfons Becker, and Simone Wiegand
PP 11307-11314
TE Brownian dynamics simulations of polyelectrolyte solutions with
divalent counterions
AU Rakwoo Chang and Arun Yethiraj
PP 11315-11325
TE Diffusion in binary mixtures and osmotic pressure gradient
AU B.U.Felderhof
PP 11326-11334
LETTERS TO THE EDITOR
Errata
TE Publisher's Note: "A Lagrangian, integral-density direct
formulation and implementation of the analytic CCSD and CCSD(T)
gradients" [J. Chem. Phys., v.118, 2985 (2003)]
AU Kasper Hald, Asger Halkier, Poul Jorgensen, Sonia Coriani,
Christof Haettig, and Trygve Helgaker
PP 11335
TE Publisher's Note: "Mechanism for ultrafast internal conversion
of adenine" [J. Chem. Phys., v.118, 6717 (2003)]
AU Hyuk Kang, Boyong Jung, and Seong Keun Kim
PP 11336