The Journal of Chemical Physics, 2003, V 119, N 16, October 22.

COMMUNICATIONS


TE Dynamics of the O(^{1}D)+CO_{2} oxygen isotope exchange reaction
AU Mark J.Perri, Annalise L.Van Wyngarden, Kristie A.Boering,
   Jim J.Lin, and Yuan T.Lee
PP 8213-8216


ARTICLES

Theoretical Methods and Algorithms

TE Split-localized orbitals can yield stronger configuration
   interaction convergence than natural orbitals
AU Laimutis Bytautas, Joseph Ivanic, and Klaus Ruedenberg
PP 8217-8224

TE Intermolecular forces and fixed-node diffusion Monte Carlo: A
   brute force test of accuracies for He_{2} and He-LiH
AU Massimo Mella and James B.Anderson
PP 8225-8228

TE Improved leap-size selection for accelerated stochastic
   simulation
AU Daniel T.Gillespie and Linda R.Petzold
PP 8229-8234

TE Tunneling dissociation from a double well via path integrals
AU Theodosios G.Douvropoulos and Cleanthes A.Nicolaides
PP 8235-8249

TE Nonlocal dielectric functions on the nanoscale: Screened forces
   from unscreened potentials
AU Olga Spirina Jenkins and Katharine L.C.Hunt
PP 8250-8256

TE Local expansion of N-representable one-particle density matrices
   yielding a prescribed electron density
AU Janos Pipek and Szilvia Nagy
PP 8257-8265

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

TE ^{3}Sigma^{-} and ^{3}Pi states of GeC and GeSi: The problematic
   dissociation energy of GeC
AU Levent Sari, Yukio Yamaguchi, and Henry F.Schaefer III
PP 8266-8275

TE Quantum and classical structures for ^{4}He clusters with the
   H^{-} impurity
AU F.Sebastianelli, C.Di Paola, I.Baccarelli, and F.A.Gianturco
PP 8276-8288

TE Mode-correlated product pairs in the F+CHD_{3}-->DF+CHD_{2}
   reaction
AU Jingang Zhou, Jim J.Lin, and Kopin Liu
PP 8289-8296

TE Theoretical predictions of the decomposition mechanism of
   1,3,3-trinitroazetidine (TNAZ)
AU Saman Alavi, Lisa M.Reilly, and Donald L.Thompson
PP 8297-8304

TE Structural properties of CuO_{4} and CuO_{5} clusters: A density
   functional study
AU Carlo Massobrio and Yann Pouillon
PP 8305-8310

TE On the electronic structures of gaseous transition metal halide
   complexes, FeX_{4}^{-} and MX_{3}^{-} (M=Mn, Fe, Co, Ni, X=Cl,
   Br), using photoelectron spectroscopy and density functional
   calculations
AU Xin Yang, Xue-Bin Wang, Lai-Sheng Wang, Shuqiang Niu, and
   Toshiko Ichiye
PP 8311-8320

TE Resonant two-photon ionization spectroscopy of the van der Waals
   complex C_{6}H_{5}CH_{3}...N_{2}: Structure, binding energy,
   intermolecular vibrations, and internal rotation
AU Yihua Hu and Shihe Yang
PP 8321-8326

TE Fundamental limits on two-photon absorption cross sections
AU Mark G.Kuzyk
PP 8327-8334

TE Time-dependent currents through small molecules using wide-band
   and narrow-band approximations
AU B.L.Burrows and A.T.Amos
PP 8335-8346

TE State-resolved dissociation dynamics of glyoxal near the
   threshold for formation of fragment HCO
AU Ming-Wei Chen, Sheng Jui Lee, and I-Chia Chen
PP 8347-8355

TE Selective detection of isomers with photoionization mass
   spectrometry for studies of hydrocarbon flame chemistry
AU Terrill A.Cool, Koichi Nakajima, Toufik A.Mostefaoui, Fei Qi,
   Andrew McIlroy, Phillip R.Westmoreland, Matthew E.Law,
   Lionel Poisson, Darcy S.Peterka, and Musahid Ahmed
PP 8356-8365

TE Reactions of phenylium ions C_{6}(H,D)_{5}^{+} with D_{2}
AU D.Ascenzi, D.Bassi, P.Franceschi, P.Tosi, M.Di Stefano, M.Rosi,
   and A.Sgamellotti
PP 8366-8372

TE Application of a VUV Fourier transform spectrometer and
   synchrotron radiation source to measurements of. VI. The
   epsilon(0,0) band of NO
AU A.S-C.Cheung, A.L.Wong, D.H-Y.Lo, K.W-S.Leung, K.Yoshino,
   A.P.Thorne, J.E.Murray, T.Imajo, K.Ito, and T.Matsui
PP 8373-8378

TE Ab initio studies of He-HCCCN interaction
AU Omololu Akin-Ojo, Robert Bukowski, and Krzysztof Szalewicz
PP 8379-8396

TE Effect of solvent on molecular conformation: Microwave spectra
   and structures of 2-aminoethanol van der Waals complexes
AU Michael J.Tubergen, Charles R.Torok, and Richard J.Lavrich
PP 8397-8403

TE Microwave spectrum, structure, and internal motion of the
   open-shell van der Waals complex Ar-ClO_{2}
AU Martin Schaefer, Tae-Kyu Ha, and Alfred Bauder
PP 8404-8416

TE Theoretical study of the static first hyperpolarizability of
   azo-enaminone compounds
AU H.C.B.de Oliveira, T.L.Fonseca, M.A.Castro, O.A.V.Amaral, and
   S.Cunha
PP 8417-8423

TE Experimental and theoretical investigation of the c ^{1}Pi-a
   ^{1}Delta transition of NH/D-Ne
AU Galina Kerenskaya, Udo Schnupf, and Michael C.Heaven
PP 8424-8436

TE Dynamics of radiationless transitions in large molecular
   systems: A Franck-Condon-based method accounting for
   displacements and rotations of all the normal coordinates
AU Raffaele Borrelli and Andrea Peluso
PP 8437-8448

TE Microwave and ab initio studies of the internal rotation of
   ethylene in the Ar-ethylene and Ne-ethylene van der Waals
   complexes
AU Yaqian Liu and Wolfgang Jaeger
PP 8449-8463

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

TE On the applicability of the step function nonradiative lifetime
   model for diffusion controlled reactions
AU Marek Litniewski and Jerzy Gorecki
PP 8464-8472

TE Experimental realization of a fetching algorithm in a 7-qubit
   NMR spin Liouville space computer
AU Gui Lu Long and Li Xiao
PP 8473-8481

TE Analysis of the contributions of three-body potentials in the
   equation of state of ^{4}He
AU Sebastian Ujevic and S.A.Vitiello
PP 8482-8491

TE Hybrid quantum chemical studies for the methanol formation
   reaction assisted by the proton transfer mechanism in
   supercritical water: CH_{3}Cl+nH_{2}O-->CH_{3}OH+HCl+(n-1)H_{2}O
AU T.Hori, H.Takahashi, and T.Nitta
PP 8492-8499

TE Selecting the information content of two-dimensional Raman
   spectra in liquids
AU Ao Ma and Richard M.Stratt
PP 8500-8510

TE Conductivity of molten sodium chloride in an alternating
   electric field
AU Janka Petravic and Jerome Delhommelle
PP 8511-8518

TE Indirect (J) coupling of inequivalent ^{75}As nuclei in
   crystalline and glassy As_{2}Se_{3} and As_{2}S_{3}
AU J.Whitaker, E.Ahn, P.Hari, G.A.Williams, P.C.Taylor, and
   J.C.Facelli
PP 8519-8525

TE Critical parameters of unrestricted primitive model electrolytes
   with charge asymmetries up to 10:1
AU Daniel W.Cheong and Athanassios Z.Panagiotopoulos
PP 8526-8536

TE Intermolecular exchange of vibrational population in a binary
   liquid mixture
AU H.Graener, T.Patzlaff, K.Paradowska-Moszkowska, and G.Seifert
PP 8537-8541

TE Study of supercritical krypton by small-angle neutron
   scattering: Analysis of the cross-over region
AU M.Bonetti, P.Calmettes, and C.Bervillier
PP 8542-8548

TE Quasielastic neutron scattering characterization of the
   relaxation processes in a room temperature ionic liquid
AU Alessandro Triolo, Olga Russina, Valeria Arrighi, Fanni Juranyi,
   Stefan Janssen, and Charles M.Gordon
PP 8549-8557

TE Complex formation in binary propionic acid-triethylamine
   mixtures: A dielectric relaxation and titration study
AU K.Orzechowski, M.Pajdowska, K.Fuchs, and U.Kaatze
PP 8558-8566

TE Raman band shape analysis of a low temperature molten salt
AU Ary O.Cavalcante and Mauro C.C.Ribeiro
PP 8567-8576

TE Brillouin and boson peaks in glasses from vector Euclidean
   random matrix theory
AU S.Ciliberti, T.S.Grigera, V.Martin-Mayor, G.Parisi, and
   P.Verrocchio
PP 8577-8591

TE Forward-backward semiclassical dynamics for quantum fluids using
   pair propagators: Application to liquid para-hydrogen
AU Akira Nakayama and Nancy Makri
PP 8592-8605

TE A continuum theory of solvation in quadrupolar solvents. I.
   Formulation
AU Jonggu Jeon and Hyung J.Kim
PP 8606-8625

TE A continuum theory of solvation in quadrupolar solvents. II.
   Solvation free energetics, dynamics, and solvatochromism
AU Jonggu Jeon and Hyung J.Kim
PP 8626-8635

TE The rotational motion and electronic relaxation of the Gd(III)
   aqua complex in water revisited through a full proton relaxivity
   study of a probe solute
AU P.H.Fries, G.Ferrante, E.Belorizky, and S.Rast
PP 8636-8644

TE Generalized corresponding states model for bulk and interfacial
   properties in pure fluids and fluid mixtures
AU S.B.Kiselev and J.F.Ely
PP 8645-8662

Surfaces, Interfaces, and Materials

TE Effects of weak surface fields on the density profiles and
   adsorption of a confined fluid near bulk criticality
AU A.Maciolek, R.Evans, and N.B.Wilding
PP 8663-8675

TE Surfactant-stabilized structures in confined liquids
AU S.D.Overduin and G.N.Patey
PP 8676-8685

TE Photoluminescence and radiationless processes in Mn^{2+}-doped
   Ca_{1-x}Sr_{x}F_{2} fluorites as a function of pressure and
   temperature. A structural correlation study
AU F.Rodriguez, I.Hernandez, M.Moreno, and R.Alcala
PP 8686-8694

Polymers, Biopolymers, and Complex Systems

TE Densification effects on structural relaxation of polyolefins
AU Jason Clark and Janna K.Maranas
PP 8695-8703

TE Density functional and Monte Carlo studies of sulfur. II.
   Equilibrium polymerization of the liquid phase
AU P.Ballone and R.O.Jones
PP 8704-8715

TE Analyzing the biopolymer folding rates and pathways using
   kinetic cluster method
AU Wenbing Zhang and Shi-Jie Chen
PP 8716-8729

TE Glass transition of small polystyrene spheres in aqueous
   suspensions
AU Takashi Sasaki, Atsushi Shimizu, Thomas H.Mourey,
   Courtney T.Thurau, and M.D.Ediger
PP 8730-8735

TE Monte Carlo simulations of infinitely dilute solutions of
   amphiphilic diblock star copolymers
AU Ronan Connolly, Edward G.Timoshenko, and Yuri A.Kuznetsov
PP 8736-8746

TE Viscoelasticity and rheology of depletion flocculated gels and
   fluids
AU S.A.Shah, Y.-L Chen, K.S.Schweizer, and C.F.Zukoski
PP 8747-8760

LETTERS TO THE EDITOR

Notes

TE Canonical perturbation theory versus Born-Oppenheimer-type
   separation of motions: The vibrational dynamics of C_{3}
AU Julien Robert and Marc Joyeux
PP 8761-8762

TE On the role of the electron density difference in the
   interpretation of molecular properties
AU James F.Harrison
PP 8763-8764

Comments

TE Comment on "The cohesive energetics of solid cesium chloride"
   [J. Chem. Phys., v.118, 2308 (2003)]
AU Andres Aguado
PP 8765-8766

TE Response to "Comment on `The cohesive energetics of cesium
   chloride [J. Chem. Phys., v.118, 2308 (2003)]' "
AU N.C.Pyper
PP 8767-8768

Errata

TE Erratum: "Coherent population transfer in molecules coupled with
   a dissipative environment by intense ultrashort chirped pulse"
   [J. Chem. Phys., v.117, 7222 (2002)]
AU B.D.Fainberg and V.A.Gorbunov
PP 8769