The Journal of Chemical Physics, 2004, V 120, N 22, 8 June.
COMMUNICATIONS
TE Spin-orbit coupling in O_{2}(v)+O_{2} collisions: A new energy
transfer mechanism
AU Fabrice Dayou, Jose Campos-Martinez, Marta I.Hernandez, and
Ramon Hernandez-Lamoneda
PP 10355-10358
ARTICLES
Theoretical Methods and Algorithms
TE Basis set effects on frontier molecular orbital energies and
energy gaps: A comparative study between plane waves and
localized basis functions in molecular systems
AU Myrna H.Matus, Jorge Garza, and Marcelo Galvan
PP 10359-10363
TE Size versus volume extensivity of a new class of density matrix
functionals
AU Jerzy Cioslowski and Katarzyna Pernal
PP 10364-10367
TE Atomic dipole moments calculated using analytical molecular
second-moment gradients
AU Harald Solheim, Kenneth Ruud, and Per-Olof Astrand
PP 10368-10378
TE An exact reformulation of the diagonalization step in electronic
structure calculations as a set of second order nonlinear
equations
AU WanZhen Liang and Martin Head-Gordon
PP 10379-10384
TE Geminal model chemistry II. Perturbative corrections
AU Vitaly A.Rassolov, Feng Xu, and Sophya Garashchuk
PP 10385-10394
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE The effect of spin-orbit coupling on fast neutral chemical
reaction O(^{3}P)+CH_{3}-->CH_{3}O
AU Kiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu, and
Kimihiko Hirao
PP 10395-10403
TE A systematic ab initio study of the equilibrium geometry and
vibrational wave numbers of bismuthine
AU Juergen Breidung, Walter Thiel, Detlev Figgen, and Hermann Stoll
PP 10404-10413
TE Geometry and electronic structure of V_{n}(Bz)_{m} complexes
AU Anil K.Kandalam, B.K.Rao, P.Jena, and Ravindra Pandey
PP 10414-10422
TE Diffusion quantum Monte Carlo for equilibrium structures and
harmonic frequencies of ethane and ozone molecules
AU Shih-I Lu
PP 10423-10425
TE Near-infrared spectra and rovibrational dynamics on a
four-dimensional ab initio potential energy surface of (HBr)_{2}
AU J.Castillo-Chara, A.L.McIntosh, Z.Wang, R.R.Lucchese, and
J.W.Bevan
PP 10426-10441
TE Fractional revivals in the rovibrational motion of I_{2}
AU T.Lohmueller, V.Engel, J.A.Beswick, and C.Meier
PP 10442-10449
TE Electric dipole polarizabilities of copper clusters
AU Mark B.Knickelbein
PP 10450-10454
TE Postnucleation droplet growth in supersaturated gas with
arbitrary vapor concentration
AU V.Pines, M.Zlatkowski, and A.Chait
PP 10455-10469
TE Isomer-selective detection of microsolvated oxonium and
carbenium ions of protonated phenol: Infrared spectra of
C_{6}H_{7}O^{+}-L_{n} clusters (L=Ar/N_{2}, n<=6)
AU Nicola Solca and Otto Dopfer
PP 10470-10482
TE Calculation of the rate constant for state-selected
recombination of H+O_{2}(v) as a function of temperature and
pressure
AU Heshel Teitelbaum, Pedro J.S.B.Caridade, and Antonio J.C.Varandas
PP 10483-10500
TE Spectroscopic properties of novel aromatic metal clusters:
NaM_{4} (M=Al,Ga,In) and their cations and anions
AU Cunyuan Zhao and K.Balasubramanian
PP 10501-10512
TE Mass-analyzed threshold ionization spectroscopy of
p-methylphenol and p-ethylphenol cations and the alkyl
substitution effect
AU Jung Lee Lin, Changyong Li, and Wen Bih Tzeng
PP 10513-10519
TE Broadening and line mixing in the 20 ^{0}0<--01 ^{1}0,
11 ^{1}0<--00 ^{0}0 and 12 ^{2}0<--01 ^{1}0 Q branches of carbon
dioxide: Experimental results and energy-corrected sudden
modeling
AU A.Predoi-Cross, A.D.May, A.Vitcu, J.R.Drummond, J.-M.Hartmann,
and C.Boulet
PP 10520-10529
TE Rotational state-dependent mixings between resonance states of
vibrationally highly excited DCO (X~ ^{2}A')
AU J.Wei, A.Troellsch, C.Tesch, and F.Temps
PP 10530-10542
TE Relative vibrational overtone intensity of cis-cis and
trans-perp peroxynitrous acid
AU Jamie Matthews, Amitabha Sinha, and Joseph S.Francisco
PP 10543-10553
TE Polar isomer of formic acid dimers formed in helium nanodroplets
AU Frank Madeja, Martina Havenith, Klaas Nauta, Roger E.Miller,
Jana Chocholousova, and Pavel Hobza
PP 10554-10560
TE Confirmation of the "long-lived" tetra-nitrogen (N_{4}) molecule
using neutralization-reionization mass spectrometry and ab
initio calculations
AU Emma E.Rennie and Paul M.Mayer
PP 10561-10578
TE Jet-cooled laser spectroscopy of the cyclohexoxy radical
AU Lily Zu, Jinjun Liu, Gyoergy Tarczay, Patrick Dupre, and
Terry A.Miller
PP 10579-10593
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Analysis of the vibronic fine structure in circularly polarized
emission spectra from chiral molecular aggregates
AU Frank C.Spano, Zhen Zhao, and Stefan C.J.Meskers
PP 10594-10604
TE Heat capacity effects associated with the hydrophobic hydration
and interaction of simple solutes: A detailed structural and
energetical analysis based on molecular dynamics simulations
AU Dietmar Paschek
PP 10605-10617
TE Polymerization of nitrogen in sodium azide
AU M.I.Eremets, M.Yu.Popov, I.A.Trojan, V.N.Denisov, R.Boehler, and
R.J.Hemley
PP 10618-10623
TE Centroid molecular dynamics approach to the transport properties
of liquid para-hydrogen over the wide temperature range
AU Yoshiteru Yonetani and Kenichi Kinugawa
PP 10624-10633
TE Density functional theory of fluids in the isothermal-isobaric
ensemble
AU A.Gonzalez, J.A.White, F.L.Roman, and S.Velasco
PP 10634-10639
TE Adam-Gibbs model for the supercooled dynamics in the
ortho-terphenyl ortho-phenylphenol mixture
AU C.M.Roland, S.Capaccioli, M.Lucchesi, and R.Casalini
PP 10640-10646
TE A semiclassical generalized quantum master equation for an
arbitrary system-bath coupling
AU Qiang Shi and Eitan Geva
PP 10647-10658
TE Intermolecular double-quantum coherences in two-dimensional
spectra of binary mixtures in solution. The role of diffusion
AU M.Engelsberg, Wilson Barros, Jr., and Fernando Hallwass
PP 10659-10665
TE Landscapes and fragilities
AU G.Ruocco, F.Sciortino, F.Zamponi, C.De Michele, and T.Scopigno
PP 10666-10680
TE Computer simulation study of the closure relations in hard
sphere fluids
AU R.Fantoni and G.Pastore
PP 10681-10690
TE A vibrational spectroscopic study of structure evolution of
water dissolved in supercritical carbon dioxide under isobaric
heating
AU R.Oparin, T.Tassaing, Y.Danten, and M.Besnard
PP 10691-10698
TE Bridging continuum and statistical thermodynamics via equations
of state and the density of states
AU Ivan D.Gospodinov and Fernando A.Escobedo
PP 10699-10710
Surfaces, Interfaces, and Materials
TE Thermodynamic forces in highly curved fluid interfaces
AU Ronald Lovett and Marc Baus
PP 10711-10727
TE Density inhomogeneity and diffusion behavior of fluids in
micropores by molecular-dynamics simulation
AU Ying-Chun Liu, Qi Wang, and Ling-Hong Lu
PP 10728-10735
TE New theory of equation of state for surface monolayer
AU Anatoly I.Rusanov
PP 10736-10747
TE Wavelength dependence of the hyper Rayleigh scattering response
from gold nanoparticles
AU Isabelle Russier-Antoine, Christian Jonin, Jerome Nappa,
Emmanuel Benichou, and Pierre-Francois Brevet
PP 10748-10752
TE Simulation study of angle-resolved photoemission spectra and
intramolecular energy-band dispersion of a
poly(tetrafluoroethylene) oligomer film
AU Daisuke Yoshimura, Hisao Ishii, Yukio Ouchi, Takayuki Miyamae,
Shinji Hasegawa, Koji Kamiya Okudaira, Nobuo Ueno, and
Kazuhiko Seki
PP 10753-10762
TE Coarse-grained nonequilibrium approach to the molecular modeling
of permeation through microporous membranes
AU Canan Tunca and David M.Ford
PP 10763-10767
TE Hamiltonian theory for vibrational line shapes of atoms adsorbed
on surfaces
AU R.Guantes, J.L.Vega, S.Miret-Artes, and Eli Pollak
PP 10768-10779
TE Application of the exact exchange potential method for half
metallic intermediate band alloy semiconductor
AU J.J.Fernandez, C.Tablero, and P.Wahnon
PP 10780-10785
TE Imaging water on Ag(111): Field induced reorientation and
contrast inversion
AU Karina Morgenstern and Jouko Nieminen
PP 10786-10791
TE Dipole-induced structure in aromatic-terminated self-assembled
monolayers-A study by near edge x-ray absorption fine structure
spectroscopy
AU Yan-Yeung Luk, Nicholas L.Abbott, J.N.Crain, and F.J.Himpsel
PP 10792-10798
TE Trends in the band structures of the group-I and -II oxides
AU Elisabeth A.Mikajlo, Helen E.Dorsett, and Michael J.Ford
PP 10799-10806
TE Optical properties of passivated silicon nanoclusters: The role
of synthesis
AU Erik W.Draeger, Jeffrey C.Grossman, Andrew J.Williamson, and
Giulia Galli
PP 10807-10814
Polymers, Biopolymers, and Complex Systems
TE Density-induced coupling effects on the dispersivity of a
flexible chain particle
AU Marc Van Dyke and Shimon Haber
PP 10815-10827
TE Orientational and interaction induced dynamics in the isotropic
phase of a liquid crystal: Polarization resolved ultrafast
optical Kerr effect spectroscopy
AU Neil T.Hunt and Stephen R.Meech
PP 10828-10836
TE Prediction of membrane protein structures by replica-exchange
Monte Carlo simulations: Case of two helices
AU Hironori Kokubo and Yuko Okamoto
PP 10837-10847
TE Nematic ordering in dilute solutions of rodlike polyelectrolytes
AU Igor I.Potemkin and Alexei R.Khokhlov
PP 10848-10851
LETTERS TO THE EDITOR
Errata
TE Erratum: "On the acceptance probability of replica-exchange
Monte Carlo trials" [J. Chem. Phys., v.117, 6911 (2002)]
AU David A.Kofke
PP 10852
TE Erratum: "Investigating bonding in small silicon-carbon
clusters: Exploration of the potential energy surfaces of
Si_{3}C_{4}, Si_{4}C_{3}, and Si_{4}C_{4} using ab initio
molecular dynamics" [J. Chem. Phys., v.120, 4333 (2004)]
AU Marjorie Bertolus, Fabio Finocchi, and Philippe Millie
PP 10853