The Journal of Chemical Physics, 2002, V 117, N 15, October 15.

COMMUNICATIONS

TE Nuclear magnetic resonance molecular photography
AU Anatoly K.Khitrin, Vladimir L.Ermakov, and B.M.Fung
PP 6903-6906

TE Accidental conical intersections of three states of the same
symmetry. I. Location and relevance
AU Spiridoula Matsika and David R.Yarkony
PP 6907-6910

ARTICLES

Theoretical Methods and Algorithms

TE On the acceptance probability of replica-exchange Monte Carlo trials
AU David A.Kofke
PP 6911-6914

TE Local correlation mechanisms in ionic compounds: Comparison with
x-ray scattering experiments
AU Sebastien Ragot, Jean-Michel Gillet, and Pierre J.Becker
PP 6915-6922

TE New ideas for using contracted basis functions with a Lanczos
eigensolver for computing vibrational spectra of molecules with
four or more atoms
AU Xiao-Gang Wang and Tucker Carrington, Jr.
PP 6923-6934

TE Current density in exchange-correlation functionals: Application
to atomic states
AU Axel D.Becke
PP 6935-6938

TE Transition moments and excited-state first-order properties in
the coupled-cluster model CC2 using the
resolution-of-the-identity approximation
AU Christof Haettig and Andreas Koehn
PP 6939-6951

TE Optimal methods for calculation of the amount of intermolecular
electron transfer
AU Borys Szefczyk, W.Andrzej Sokalski, and Jerzy Leszczynski
PP 6952-6958

TE Approximate simulation of coupled fast and slow reactions for
stochastic chemical kinetics
AU Eric L.Haseltine and James B.Rawlings
PP 6959-6969

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

TE Photodissociation spectroscopy and dynamics of
Mg^{+}-formaldehyde
AU W.-Y.Lu, T.-H.Wong, Y.Sheng, and P.D.Kleiber
PP 6970-6981

TE The structures of small gold cluster anions as determined by a
combination of ion mobility measurements and density functional
calculations
AU Filipp Furche, Reinhart Ahlrichs, Patrick Weis, Christoph Jacob,
Stefan Gilb, Thomas Bierweiler, and Manfred M.Kappes
PP 6982-6990

TE Simulation of pump-probe spectroscopy of a highly-charged
diatomic molecule: Role of intermediate charged states and
electronic and vibrational excitation in the multiple ionization
of Cl_{2} and strong-field spectroscopy of Cl_{2}^{3+}
AU R.J.Verver, J.S.Wright, and M.Yu.Ivanov
PP 6991-7001

TE Discovery of a new class of stable gas-phase dianions: Mixed
oxygen-carbon cluster OC_{n}^{2-} (n=5-19)
AU Hubert Gnaser, Andreas Dreuw, and Lorenz S.Cederbaum
PP 7002-7009

TE Electronic and geometric structures of Co_{2}C_{n}^{-} and
V_{2}C_{n}^{-}: Initial growth mechanisms of late and early 3d
transition-metal carbide clusters
AU Kensuke Tono, Akira Terasaki, Toshiaki Ohta, and Tamotsu Kondow
PP 7010-7016

TE The van der Waals potential energy surfaces and structures of
He-ICl and Ne-ICl clusters
AU Rita Prosmiti, Carlos Cunha, Pablo Villarreal, and
Gerardo Delgado-Barrio
PP 7017-7023

TE Rotary resonance recoupling for half-integer quadrupolar nuclei
in solid-state nuclear magnetic resonance spectroscopy
AU Sungsool Wi, John W.Logan, Dimitris Sakellariou, Jamie D.Walls,
and Alexander Pines
PP 7024-7033

TE Photodissociation of ethylbenzene and n-propylbenzene in a
molecular beam
AU Cheng-Liang Huang, Jyh-Chiang Jiang, Yuan T.Lee, and Chi-Kung Ni
PP 7034-7040

TE Millimeter-wave spectroscopy of the internal-rotation band of
the He-HCN complex and the intermolecular potential energy surface
AU Kensuke Harada, Keiichi Tanaka, Takehiko Tanaka, Shinkoh Nanbu,
and Mutsumi Aoyagi
PP 7041-7050

TE Catalytic oxidation of hydrogen on free platinum clusters
AU Mats Andersson and Arne Rosen
PP 7051-7054

TE Prediction of absolute rate coefficients and product branching
ratios for the C(^{3}P)+allene reaction system
AU Harold W.Schranz, Sean C.Smith, Alexander M.Mebel, and Sheng H.Lin
PP 7055-7067

TE Photodissociation of alkyl and aryl iodides and effect of
fluorination: Analysis of proposed mechanisms and vertical
excitations by spin-orbit ab initio study
AU D.Ajitha, D.G.Fedorov, J.P.Finley, and K.Hirao
PP 7068-7076

TE Hydrogen transfer in photoexcited phenol/ammonia clusters by
UV-IR-UV ion dip spectroscopy and ab initio molecular orbital
calculations. I. Electronic transitions
AU Shun-ichi Ishiuchi, Kota Daigoku, Morihisa Saeki, Makoto Sakai,
Kenro Hashimoto, and Masaaki Fujii
PP 7077-7082

TE Hydrogen transfer in photo-excited phenol/ammonia clusters by
UV-IR-UV ion dip spectroscopy and ab initio molecular orbital
calculations. II. Vibrational transitions
AU Shun-ichi Ishiuchi, Kota Daigoku, Morihisa Saeki, Makoto Sakai,
Kenro Hashimoto, and Masaaki Fujii
PP 7083-7093

TE Semiclassical initial value representation description of
molecular structure problems: An elongated dihydrogen ruthenium complex
AU Laia Torres, Ricard Gelabert, Xavier Gimenez, Miquel Moreno, and
Jose M.Lluch
PP 7094-7101

TE Hyperfine coupling and pseudorotational motion interaction in Na_{3}
AU L.H.Coudert, W.E.Ernst, and O.Golonzka
PP 7102-7116

TE The field-ionization of near-dissociation ion-pair states of I_{2}
AU T.Ridley, M.de Vries, K.P.Lawley, S.Wang, and R.J.Donovan
PP 7117-7121

TE Calculated scattering length for spin-polarized metastable helium
AU F.X.Gadea, T.Leininger, and A.S.Dickinson
PP 7122-7127

TE A density functional theory study of phosphorescence and
triplet-triplet absorption for nonlinear absorption chromophores
AU Kiet A.Nguyen, Josh Kennel, and Ruth Pachter
PP 7128-7136

TE Canonical parallel tempering simulations of Ar_{n}-HF clusters
(n=1-->12): Thermodynamic properties and the redshift as a
function of temperature
AU J.H.Skone and E.Curotto
PP 7137-7146

TE What to do about unpaired electrons? A hydrocarbon hexaradical
with three Closs diradicals linked by 1,3,5-trimethylbenzene as
ferromagnetic coupler
AU Michael S.Schuurman, Chaeho Pak, and Henry F.Schaefer III
PP 7147-7152

TE Bonding in the oxo ferrous iron species: A complete active-space
self-consistent-field theory verification of the molecular-oxygen-like pattern
AU Igor Zilberberg, Robert W.Gora, George M.Zhidomirov, and Jerzy Leszczynski
PP 7153-7161

TE High resolution spectroscopy of carboxylic acid in the gas
phase: Observation of proton transfer in (DCOOH)_{2}
AU F.Madeja and M.Havenith
PP 7162-7168

TE Intermolecular potentials and second virial coefficients of the
water-neon and water-argon complexes
AU Matthew P.Hodges, Richard J.Wheatley, and Allan H.Harvey
PP 7169-7179

TE Angular distributions and dichroism of photoelectrons ejected
from fixed-in-space molecules of definite symmetry: Application
to the C_{2v} symmetry group
AU V.V.Kuznetsov, N.A.Cherepkov, G.H.Fecher, and G.Schoenhense
PP 7180-7197

TE Photodissociation of the vinoxy radical through conical, and
avoided, intersections
AU Spiridoula Matsika and David R.Yarkony
PP 7198-7206

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

TE Global fluid phase behavior in binary mixtures of rodlike and
platelike molecules
AU Szabolcs Varga, Amparo Galindo, and George Jackson
PP 7207-7221

TE Coherent population transfer in molecules coupled with a
dissipative environment by an intense ultrashort chirped pulse
AU B.D.Fainberg and V.A.Gorbunov
PP 7222-7232

TE Molecular dynamics study of phase transitions in Xe
AU A.B.Belonoshko, O.LeBacq, R.Ahuja, and B.Johansson
PP 7233-7244

TE Vibrational line broadening in the solid system N_{2}-Kr: A
molecular dynamics study
AU Heidi T.Lotz, Jan P.J.Michels, and Jan A.Schouten
PP 7245-7253

TE Molecular exchange and its influence on the condensation coefficient
AU Roar Meland
PP 7254-7258

TE Pattern formation arising from interactions between Turing and
wave instabilities
AU Lingfa Yang, Milos Dolnik, Anatol M.Zhabotinsky, and
Irving R.Epstein
PP 7259-7265

Surfaces, Interfaces, and Materials

TE Excitation energies of a molecule close to a metal surface
AU S.Corni and J.Tomasi
PP 7266-7278

TE Positronium trapping in small voids: Influence of their shape on
positron annihilation results
AU G.Consolati
PP 7279-7283

TE Wetting in ternary mixtures-with and without amphiphiles
AU T.Schilling and G.Gompper
PP 7284-7294

TE Ab initio density functional investigation of the (001) surface
of mordenite
AU T.Bucko, L.Benco, Th.Demuth, and J.Hafner
PP 7295-7305

TE Swelling and stress-relaxation of poly(N-isopropylacrylamide)
gels in the collapsed state
AU Toshikazu Takigawa, Takuji Ikeda, Yoshihito Takakura, and
Toshiro Masuda
PP 7306-7312

TE Electronic structures of promising photocatalysts InMO_{4} (M=V,
Nb, Ta) and BiVO_{4} for water decomposition in the visible
wavelength region
AU Mitsutake Oshikiri, Mauro Boero, Jinhua Ye, Zhigang Zou, and
Giyuu Kido
PP 7313-7318

TE Fluctuations and bistability in a "hybrid" atomistic model for
CO oxidation on nanofacets: An effective potential analysis
AU Da-Jiang Liu and J.W.Evans
PP 7319-7328

TE Spatiotemporal patterns on cylindrical surfaces due to
convection, conduction, and reaction
AU O.Nekhamkina, I.Savin, and M.Sheintuch
PP 7329-7334

TE Field-independent grating formation rate in a photorefractive
polymer composite sensitized by CdSe quantum dots
AU David J.Binks, David P.West, Sebastian Norager, and Paul O'Brien
PP 7335-7341

TE Molecular simulation study of the c(4x2) superlattice structure
of alkanethiol self-assembled monolayers on Au(111)
AU Luzheng Zhang, William A.Goddard III, and Shaoyi Jiang
PP 7342-7349

Polymers, Biopolymers, and Complex Systems

TE Delayed fluorescence of a poly (p-phenylenevinylene) derivative:
Triplet-triplet annihilation versus geminate pair recombination
AU A.Gerhard and H.Baessler
PP 7350-7356

TE Equilibrium phase behavior of polyethylene oxide and of its
mixtures with tetrahydronaphthalene or/and poly(ethylene
oxide-block-dimethylsiloxane)
AU Samy A.Madbouly and Bernhard A.Wolf
PP 7357-7363

TE Cooling rate dependence of the glass transition temperature of
polymer melts: Molecular dynamics study
AU Joachim Buchholz, Wolfgang Paul, Fathollah Varnik, and
Kurt Binder
PP 7364-7372

TE Temperature evolution of thermoreversible polymer gel
electrolytes LiClO_{4}/ethylene carbonate/poly(acrylonitrile)
AU Isabella Nicotera, Cesare Oliviero, Giuseppe Ranieri,
Assunta Spadafora, Marco Castriota, and Enzo Cazzanelli
PP 7373-7380

TE Electrostatic free energy calculations using the generalized
solvent boundary potential method
AU Nilesh K.Banavali, Wonpil Im, and Benoit Roux
PP 7381-7388

LETTERS TO THE EDITOR

Errata

TE Erratum: "Nonlinear relaxation of polarization and optical
susceptibility of dielectric particles under sudden change of
external field direction" [J. Chem. Phys., v.116, 7424 (2002)]
AU R.B.Jones
PP 7389

TE Erratum: "Dynamic fragility in polymers: A comparison in
isobaric and isochoric conditions" [J. Chem. Phys., v.116, 3925 (2002)]
AU Dinghai Huang, Dina M.Colucci, and Gregory B.McKenna
PP 7390