The Journal of Chemical Physics, 2003, V 119, N 14, October 8.

COMMUNICATIONS


TE Effective diffusivity in periodic porous materials
AU Alexander M.Berezhkovskii, Vladimir Yu.Zitserman, and
   Stanislav Y.Shvartsman
PP 6991-6993

TE Actively controlled oxidation of Cu{100} with hyperthermal O_{2}
   molecular beam
AU Michio Okada, Kousuke Moritani, Seishiro Goto, Toshio Kasai,
   Akitaka Yoshigoe, and Yuden Teraoka
PP 6994-6997

ARTICLES

Theoretical Methods and Algorithms

TE General Born-Oppenheimer-Huang approach to systems of electrons
   and nuclei
AU Roi Baer, Donald J.Kouri, Michael Baer, and David K.Hoffman
PP 6998-7002

TE Two-dimensional circularly polarized pump-probe spectroscopy
AU Minhaeng Cho
PP 7003-7016

TE Evolution of classical and quantum phase-space distributions: A
   new trajectory approach for phase space hydrodynamics
AU Corey J.Trahan and Robert E.Wyatt
PP 7017-7029

TE Information uncertainty-type inequalities in atomic systems
AU Nicolais L.Guevara, Robin P.Sagar, and Rodolfo O.Esquivel
PP 7030-7036

TE Compact boundary-condition-determined wave function for
   positronium hydride (PsH)
AU Dario Bressanini and Gabriele Morosi
PP 7037-7042

TE A coarse grain model for n-alkanes parameterized from surface
   tension data
AU Steve O.Nielsen, Carlos F.Lopez, Goundla Srinivas, and
   Michael L.Klein
PP 7043-7049

TE Selectivity of explicit internal signal stochastic resonance in
   a chemical model
AU Qian Shu Li and Aizhong Lei
PP 7050-7053

TE Fokker-Planck-Kramers equation treatment of dynamics of
   diffusion-controlled reactions using continuous velocity
   distribution in three dimensions
AU Kazuyasu Ibuki and Masakatsu Ueno
PP 7054-7064

TE Aspects of correlation function realizability
AU Jenness Crawford, Salvatore Torquato, and Frank H.Stillinger
PP 7065-7074

TE Generalized coupling to a heat bath: Extension of the Gaussian
   isokinetic dynamics and effect of time scaling
AU Tetsuya Morishita
PP 7075-7082

TE Integral coalescence conditions in D>=2, dimension space
AU Xiao-Yin Pan and Viraht Sahni
PP 7083-7086

TE Connections between ground-state energies from
   optimized-effective potential exchange-only and Hartree-Fock
   methods
AU Stanislav Ivanov and Mel Levy
PP 7087-7093

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

TE Velocity redistribution of excited atoms by radiative excitation
   transfer. II. Theory of radiation trapping in collimated beams
AU N.N.Bezuglov, A.Ekers, O.Kaufmann, K.Bergmann, F.Fuso, and
   M.Allegrini
PP 7094-7110

TE Vacuum synthesis and determination of the ionization energies of
   different molecular orbitals for BrOBr and HOBr
AU Zhimin Qiao, Shutao Sun, Qiao Sun, Jincai Zhao, and Dianxun Wang
PP 7111-7114

TE Density functional study on structure and stability of
   bimetallic Au_{N}Zn (N<=6) clusters and their cations
AU Hiromasa Tanaka, Sven Neukermans, Ewald Janssens,
   Roger E.Silverans, and Peter Lievens
PP 7115-7123

TE Nitrogen-induced magnetic transition in small chromium clusters
AU Q.Wang, Q.Sun, B.K.Rao, P.Jena, and Y.Kawazoe
PP 7124-7130

TE Probing branching mechanism through resonance-type oscillation
   in the collision-energy dependence of Penning ionization
   reaction of Ar (^{3}P) with oriented CH_{3}I
AU Seiki Okada, Hiroshi Ohoyama, and Toshio Kasai
PP 7131-7138

TE Electronic structures of azafullerene C_{48}N_{12}
AU Barbara Brena and Yi Luo
PP 7139-7144

TE Interelectronic angles of group 14, 15, and 16 atoms in their
   low-lying multiplet states
AU Toshikatsu Koga
PP 7145-7147

TE Geometry and torsional energies of a C-C-protonated n-alkane
AU Qingbin Li, Ken C.Hunter, Christa Seitz, and Allan L.L.East
PP 7148-7155

TE Quantum wave packet dynamics of the 1 ^{3}A" N(^{4}S)+NO(X~
   ^{2}Pi)-->N_{2}(X~ ^{1}Sigma_{g}^{+})+O(^{3}P) reaction
AU Pablo Gamallo, Miguel Gonzalez, R.Sayos, and Carlo Petrongolo
PP 7156-7162

TE Rotational line strengths of the v_{2}-active two-photon
   transitions of the methyl radical
AU Kuo-mei Chen
PP 7163-7167

TE The dynamics of the Cl+C_{2}H_{6}-->HCl(v',j')+C_{2}H_{5}
   reaction at 0.24 eV: Is ethyl a spectator?
AU M.J.Bass, M.Brouard, C.Vallance, T.N.Kitsopoulos, P.C.Samartzis,
   and R.L.Toomes
PP 7168-7178

TE Photodissociation dynamics of 1-propanol and 2-propanol at 193.3
   nm
AU Weidong Zhou, Yan Yuan, and Jingsong Zhang
PP 7179-7187

TE Effects of the Duschinsky mode-mixing mechanism on temperature
   dependence of electron transfer processes
AU Jau Tang, Ming Tsung Lee, and Sheng Hsien Lin
PP 7188-7196

TE Exit channel dynamics in the ultraviolet photodissociation of
   the NO dimer: (NO)_{2}-->NO(A ^{2}Sigma^{+})+NO(X ^{2}Pi)
AU A.B.Potter, V.Dribinski, A.V.Demyanenko, and H.Reisler
PP 7197-7205

TE Visible and near-infrared photoabsorption spectrum of Li_{3}O:
   Resonance enhanced two-photon ionization spectroscopy and ab
   initio calculations
AU Sven Neukermans, Ewald Janssens, Hiromasa Tanaka,
   Roger E.Silverans, Peter Lievens, Keiichi Yokoyama, and
   Hiroshi Kudo
PP 7206-7213

TE Theoretical study and rate constant calculation of the
   CH_{2}O+CH_{3} reaction
AU Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, Zhi-gang Wei, Gang Zhang,
   and Chia-chung Sun
PP 7214-7221

TE Photodissociation dynamics of dicyclopropyl ketone at 193 nm:
   Isomerization of the cyclopropyl ligand
AU Samuel M.Clegg, Bradley F.Parsons, Stephen J.Klippenstein, and
   David L.Osborn
PP 7222-7236

TE Enantiomeric purification of nonpolarized racemic mixtures using
   coherent light
AU Einat Frishman, Moshe Shapiro, David Gerbasi, and Paul Brumer
PP 7237-7246

TE Lone pair interactions with coinage metal atoms: Weak van der
   Waals complexes of the coinage metal atoms with water and ammonia
AU Andrej Antusek, Miroslav Urban, and Andrzej J.Sadlej
PP 7247-7262

TE Effective three-body potentials for Li^{+}(aq) and Mg^{2+}(aq)
AU Daniel Spangberg and Kersti Hermansson
PP 7263-7281

TE The electronic states of 2-furanmethanol (furfuryl alcohol)
   studied by photon absorption and electron impact spectroscopies
AU A.Giuliani, I.C.Walker, J.Delwiche, S.V.Hoffmann,
   P.Lima~o-Vieira, N.J.Mason, B.Heyne, M.Hoebeke, and
   M.-J.Hubin-Franskin
PP 7282-7288

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

TE Chiral discrimination in liquid 1,1,1-trifluoropropan-2-ol: A
   molecular dynamics study
AU Marco Fioroni, Klaus Burger, and Danilo Roccatano
PP 7289-7296

TE Diffusive instabilities in heterogeneous systems
AU Vladimir K.Vanag and Irving R.Epstein
PP 7297-7307

TE Dynamic properties of water/alcohol mixtures studied by computer
   simulation
AU Erik J.W.Wensink, Alex C.Hoffmann, Paul J.van Maaren, and
   David van der Spoel
PP 7308-7317

TE Molecular dynamics simulations of matrix deposition. I. Site
   structure analysis for porphyrin in argon and xenon
AU Alexander Kyrychenko and Jacek Waluk
PP 7318-7327

TE Translational diffusion of hydrophobic solutes in supercritical
   water studied by molecular dynamics simulations
AU Tsutomu Ohmori and Yoshifumi Kimura
PP 7328-7334

TE Phase coexistence in polydisperse liquid mixtures: Beyond the
   van der Waals approximation
AU Yurij V.Kalyuzhnyi and Gerhard Kahl
PP 7335-7343

TE The hydration of the OH radical: Microsolvation modeling and
   statistical mechanics simulation
AU P.Cabral do Couto, R.C.Guedes, B.J.Costa Cabral, and
   J.A.Martinho Simo~es
PP 7344-7355

TE Trapping site structures of HArF and HKrF in solid rare gases
AU Santtu Jolkkonen, Mika Pettersson, and Jan Lundell
PP 7356-7364

TE Hydrogen fluoride phase behavior and molecular structure: A
   QM/MM potential model approach
AU Scott J.Wierzchowski, David A.Kofke, and Jiali Gao
PP 7365-7371

TE Spatially heterogeneous dynamics investigated via a
   time-dependent four-point density correlation function
AU N.Lacevic, F.W.Starr, T.B.Schroder, and S.C.Glotzer
PP 7372-7387

TE A density-functional theory for bulk and inhomogeneous
   Lennard-Jones fluids from the energy route
AU Yiping Tang and Jianzhong Wu
PP 7388-7397

TE Potential energy, Lambda doubling and Born-Oppenheimer breakdown
   functions for the B ^{1}Pi_{u} "barrier" state of Li_{2}
AU Yiye Huang and Robert J.Le Roy
PP 7398-7416

TE A molecular dynamics simulation study of elastic properties of
   HMX
AU Thomas D.Sewell, Ralph Menikoff, Dmitry Bedrov, and Grant D.Smith
PP 7417-7426

Surfaces, Interfaces, and Materials

TE Second-harmonic generation and Maxwell displacement current
   spectroscopy of chiral organic monolayers at the air-water
   interface
AU Hiroshi Fujimaki, Takaaki Manaka, Hiroshi Ohtake,
   Atsushi Tojima, and Mitsumasa Iwamoto
PP 7427-7434

TE Interaction between two cylindrical inclusions in a symmetric
   lipid bilayer
AU Klemen Bohinc, Veronika Kralj-Iglic, and Sylvio May
PP 7435-7444

TE Reaction pathway and free energy barrier for defect-induced
   water dissociation on the (101) surface of TiO_{2}-anatase
AU Antonio Tilocca and Annabella Selloni
PP 7445-7450

TE Molecular dissociation and vibrational excitation in the surface
   scattering of (N_{2})_{n} and (O_{2})_{n} clusters
AU Tao-Nhan V.Nguyen, Denise M.Koch, Gilles H.Peslherbe, and
   Holger Vach
PP 7451-7460

TE Correlations among colloidal particles confined to a spherical
   monolayer
AU M.Chavez-Paez, P.Gonzalez-Mozuelos, M.Medina-Noyola, and
   J.M.Mendez-Alcaraz
PP 7461-7466

TE Solid-liquid interfacial free energy of small colloidal
   hard-sphere crystals
AU A.Cacciuto, S.Auer, and D.Frenkel
PP 7467-7470

TE Ewald summation of electrostatic multipole interactions up to
   the quadrupolar level
AU Andres Aguado and Paul A.Madden
PP 7471-7483

TE Nanocrystal molecules and chains
AU J.G.Diaz, J.Planelles, W.Jaskolski, J.Aizpurua, and G.W.Bryant
PP 7484-7490

TE Electronic transport of benzothiophene-based chiral molecular
   solenoids studied by theoretical simulations
AU Katsunori Tagami, Masaru Tsukada, Yasuo Wada, Tomokazu Iwasaki,
   and Hiroyuki Nishide
PP 7491-7497

TE Understanding the structure of metal encapsulated Si cages and
   nanotubes: Role of symmetry and d-band filling
AU Giannis Mpourmpakis, George E.Froudakis, Antonis N.Andriotis,
   and Madhu Menon
PP 7498-7502

Polymers, Biopolymers, and Complex Systems

TE Nonequilibrium molecular dynamics simulation of electro-osmotic
   flow in a charged nanopore
AU Aidan P.Thompson
PP 7503-7511

TE Virial coefficients and equation of state of hard chain molecules
AU Tomas Boublik
PP 7512-7518

TE Size scaling of intramolecular charge transfer driven optical
   properties of substituted polyenes and polyynes
AU Jin Yong Lee, Byung Jin Mhin, Shaul Mukamel, and Kwang S.Kim
PP 7519-7524

TE Recombination kinetics in subdiffusive media
AU Kazuhiko Seki, Mariusz Wojcik, and M.Tachiya
PP 7525-7533

TE Collapse of homopolymer chains with two fixed terminals
AU Bin Xue, Jun Wang, and Wei Wang
PP 7534-7542

TE "Rounding" of the sulfur living polymerization transition under
   spatial confinement
AU A.G.Kalampounias, K.S.Andrikopoulos, and S.N.Yannopoulos
PP 7543-7553

TE Connectivity and topology of a phase-separating bicontinuous
   structure in a polymer mixture: Direct measurements of
   coordination number, inter-junction distances and Euler
   characteristic
AU Hiroshi Jinnai, Hideyuki Watashiba, Takashi Kajihara, and
   Masaoki Takahashi
PP 7554-7559

TE Counterion distribution in urchinlike charged copolymer micelles
   Monte Carlo simulation and small angle x-ray scattering
AU L.Belloni, M.Delsanti, P.Fontaine, F.Muller, P.Guenoun,
   J.W.Mays, P.Boesecke, and M.Alba
PP 7560-7567

TE Cooperative dynamics in semiflexibile unentangled polymer fluids
AU M.Guenza
PP 7568-7578

TE Dynamics of dendrimer-based polymer networks
AU A.A.Gurtovenko, D.A.Markelov, Yu.Ya.Gotlib, and A.Blumen
PP 7579-7590

TE Irreversible thermodynamics of reversible polymerization
   reactions
AU Ulli Stier
PP 7591-7598

TE Density fluctuation correlation length in polymer fluids
AU R.Koshy, T.Desai, P.Keblinski, J.Hooper, and K.S.Schweizer
PP 7599-7603


LETTERS TO THE EDITOR

Notes

TE Comment on "Theoretical absorption spectrum of the Ar-CO van der
   Waals complex" [J. Chem. Phys., v.118, 9596 (2003)]
AU M.Havenith
PP 7604

Errata

TE Erratum: "Constant pressure hybrid Molecular Dynamics-Monte
   Carlo simulations" [J. Chem. Phys, v.116, 55 (2002)]
AU Roland Faller and Juan J.de Pablo
PP 7605

TE Erratum: "Matching-pursuit for simulations of quantum processes"
   [J. Chem. Phys., v.118, 6720 (2003)]
AU Yinghua Wu and Victor S.Batista
PP 7606