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Volume 118, Issue 21

1 June 2003

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Multiple liquid–liquid transitions in supercooled water

Ivan Brovchenko; Alfons Geiger; Alla Oleinikova

J. Chem. Phys. 118, 9473–9476 (2003) https://doi.org/10.1063/1.1576372

Abstract

View articletitled, Multiple liquid–liquid transitions in supercooled water

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Transport and focusing of highly vibrationally excited NO molecules

Daniel Matsiev; Jun Chen; Michael Murphy; Alec M. Wodtke

J. Chem. Phys. 118, 9477–9480 (2003) https://doi.org/10.1063/1.1577327

Abstract

View articletitled, Transport and focusing of highly vibrationally excited NO molecules

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Reduced scaling in electronic structure calculations using Cholesky decompositions

Henrik Koch; Alfredo Sánchez de Merás; Thomas Bondo Pedersen

J. Chem. Phys. 118, 9481–9484 (2003) https://doi.org/10.1063/1.1578621

Abstract

View articletitled, Reduced scaling in electronic structure calculations using Cholesky decompositions

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Bond-breaking bifurcation states in carbon nanotube fracture

Traian Dumitrică; Ted Belytschko; Boris I. Yakobson

J. Chem. Phys. 118, 9485–9488 (2003) https://doi.org/10.1063/1.1577540

Abstract

View articletitled, Bond-breaking bifurcation states in carbon nanotube fracture

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ARTICLES

Theoretical Methods and Algorithms

Vibrational analysis for the nuclear–electronic orbital method

Tzvetelin Iordanov; Sharon Hammes-Schiffer

J. Chem. Phys. 118, 9489–9496 (2003) https://doi.org/10.1063/1.1569913

Abstract

View articletitled, Vibrational analysis for the nuclear–electronic orbital method

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Second-order Møller–Plesset calculations with dual basis sets

Krzysztof Wolinski; Peter Pulay

J. Chem. Phys. 118, 9497–9503 (2003) https://doi.org/10.1063/1.1562606

Abstract

View articletitled, Second-order Møller–Plesset calculations with dual basis sets

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Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham–Schlüter equation

Y. M. Niquet; M. Fuchs; X. Gonze

J. Chem. Phys. 118, 9504–9518 (2003) https://doi.org/10.1063/1.1566739

Abstract

View articletitled, Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham–Schlüter equation

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Dressed basis for highly excited molecular vibrations

Michael E. Kellman; Mark W. Dow; Vivian Tyng

J. Chem. Phys. 118, 9519–9527 (2003) https://doi.org/10.1063/1.1569908

Abstract

View articletitled, Dressed basis for highly excited molecular vibrations

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Accurate atomization energies and dipole moments from Ornstein–Uhlenbeck diffusion quantum Monte Carlo calculations for small first-row polyatomic molecules

Shih-I Lu

J. Chem. Phys. 118, 9528–9532 (2003) https://doi.org/10.1063/1.1570813

Abstract

View articletitled, Accurate atomization energies and dipole moments from Ornstein–Uhlenbeck diffusion quantum Monte Carlo calculations for small first-row polyatomic molecules

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Biasing a transition state search to locate multiple reaction pathways

Baron Peters; WanZhen Liang; Alexis T. Bell; Arup Chakraborty

J. Chem. Phys. 118, 9533–9541 (2003) https://doi.org/10.1063/1.1569906

Abstract

View articletitled, Biasing a transition state search to locate multiple reaction pathways

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Dynamical corrections to quantum transition state theory

Brian G. Cheney; Hans C. Andersen

J. Chem. Phys. 118, 9542–9551 (2003) https://doi.org/10.1063/1.1570404

Abstract

View articletitled, Dynamical corrections to quantum transition state theory

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Efficient calculation of electron paramagnetic resonance $g$ -tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

Scott Brownridge; Friedrich Grein; Jörg Tatchen; Martin Kleinschmidt; Christel M. Marian

J. Chem. Phys. 118, 9552–9562 (2003) https://doi.org/10.1063/1.1569243

Abstract

View articletitled, Efficient calculation of electron paramagnetic resonance <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">g</mi></math>-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

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A temperature-dependent nudged-elastic-band algorithm

Ramon Crehuet; Martin J. Field

J. Chem. Phys. 118, 9563–9571 (2003) https://doi.org/10.1063/1.1571817

Abstract

View articletitled, A temperature-dependent nudged-elastic-band algorithm

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Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

Torgeir A. Ruden; Ola B. Lutnæs; Trygve Helgaker; Kenneth Ruud

J. Chem. Phys. 118, 9572–9581 (2003) https://doi.org/10.1063/1.1569846

Abstract

View articletitled, Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

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

Vibrational dynamics of deuterium chloride in solid nitrogen probed by linear and nonlinear spectroscopy

M. Broquier; C. Crépin; A. Cuisset; H. Dubost; J. P. Galaup; P. Roubin

J. Chem. Phys. 118, 9582–9588 (2003) https://doi.org/10.1063/1.1570403

Abstract

View articletitled, Vibrational dynamics of deuterium chloride in solid nitrogen probed by linear and nonlinear spectroscopy

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Structure and electronic spectroscopy of naphthalene–acenaphthene van der Waals dimer: Hole-burning, dispersed fluorescence, and quantum chemistry calculations

Aloke Das; Chayan K. Nandi; Tapas Chakraborty

J. Chem. Phys. 118, 9589–9595 (2003) https://doi.org/10.1063/1.1569476

Abstract

View articletitled, Structure and electronic spectroscopy of naphthalene–acenaphthene van der Waals dimer: Hole-burning, dispersed fluorescence, and quantum chemistry calculations

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Theoretical absorption spectrum of the Ar–CO van der Waals complex

Javier López Cacheiro; Berta Fernández; Thomas Bondo Pedersen; Henrik Koch

J. Chem. Phys. 118, 9596–9607 (2003) https://doi.org/10.1063/1.1570812

Abstract

View articletitled, Theoretical absorption spectrum of the Ar–CO van der Waals complex

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Excited states of the 3d transition metal monoxides

Bing Dai; Kaiming Deng; Jinlong Yang; Qingshi Zhu

J. Chem. Phys. 118, 9608–9613 (2003) https://doi.org/10.1063/1.1570811

Abstract

View articletitled, Excited states of the 3d transition metal monoxides

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Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states

Lyudmila V. Slipchenko; Anna I. Krylov

J. Chem. Phys. 118, 9614–9622 (2003) https://doi.org/10.1063/1.1569845

Abstract

View articletitled, Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states

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O–D bond dissociation from the $3s$ state of deuterated hydroxymethyl radical $({CH}_{2} OD)$

Lin Feng; Andrey V. Demyanenko; Hanna Reisler

J. Chem. Phys. 118, 9623–9628 (2003) https://doi.org/10.1063/1.1571526

Abstract

View articletitled, O–D bond dissociation from the <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">3s</mtext></math> state of deuterated hydroxymethyl radical <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">OD</mi><mi xmlns="">)</mi></math>

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Dynamics of hydrogen–HF complexes in helium nanodroplets

David T. Moore; Roger E. Miller

J. Chem. Phys. 118, 9629–9636 (2003) https://doi.org/10.1063/1.1569911

Abstract

View articletitled, Dynamics of hydrogen–HF complexes in helium nanodroplets

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Theoretical investigation of the lower bend-stretch states of the ${Cl}^{-} H_{2}$ anion complex and its isotopomers

Millard H. Alexander

J. Chem. Phys. 118, 9637–9642 (2003) https://doi.org/10.1063/1.1533034

Abstract

View articletitled, Theoretical investigation of the lower bend-stretch states of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Cl</mi><mrow><mi>−</mi></mrow></msup><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> anion complex and its isotopomers

Supplementary Material

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The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations

Tarek Azzam; Reinhard Schinke; Stavros C. Farantos; Marc Joyeux; Kirk A. Peterson

J. Chem. Phys. 118, 9643–9652 (2003) https://doi.org/10.1063/1.1569914

Abstract

View articletitled, The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations

Supplementary Material

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Complete description of linear molecule photoionization achieved by vector correlations using the light of a single circular polarization

M. Lebech; J. C. Houver; A. Lafosse; D. Dowek; C. Alcaraz; L. Nahon; R. R. Lucchese

J. Chem. Phys. 118, 9653–9663 (2003) https://doi.org/10.1063/1.1570402

Abstract

View articletitled, Complete description of linear molecule photoionization achieved by vector correlations using the light of a single circular polarization

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

Vibrational spectroscopy of HOD in liquid $D_{2} O .$ IV. Infrared two-pulse photon echoes

A. Piryatinski; C. P. Lawrence; J. L. Skinner

J. Chem. Phys. 118, 9664–9671 (2003) https://doi.org/10.1063/1.1566434

Abstract

View articletitled, Vibrational spectroscopy of HOD in liquid <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><mi xmlns="">.</mi></math> IV. Infrared two-pulse photon echoes

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Vibrational spectroscopy of HOD in liquid $D_{2} O .$ V. Infrared three-pulse photon echoes

A. Piryatinski; C. P. Lawrence; J. L. Skinner

J. Chem. Phys. 118, 9672–9679 (2003) https://doi.org/10.1063/1.1569474

Abstract

View articletitled, Vibrational spectroscopy of HOD in liquid <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><mi xmlns="">.</mi></math> V. Infrared three-pulse photon echoes

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Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations

Paras M. Agrawal; Betsy M. Rice; Donald L. Thompson

J. Chem. Phys. 118, 9680–9688 (2003) https://doi.org/10.1063/1.1570815

Abstract

View articletitled, Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations

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Molecular simulation of a hydrated electron at different thermodynamic state points

Cédric Nicolas; Anne Boutin; Bernard Lévy; Daniel Borgis

J. Chem. Phys. 118, 9689–9696 (2003) https://doi.org/10.1063/1.1570407

Abstract

View articletitled, Molecular simulation of a hydrated electron at different thermodynamic state points

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Excluded volume effect on diffusion-influenced reactions in one dimension

Joonho Park; Hyojoon Kim; Kook Joe Shin

J. Chem. Phys. 118, 9697–9703 (2003) https://doi.org/10.1063/1.1570409

Abstract

View articletitled, Excluded volume effect on diffusion-influenced reactions in one dimension

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Spectroscopy of mass-selected VCo and VFe in argon matrices

Bing Zhao; Haiyan Lu; Ija Likhtina; Joseph Jules; John R. Lombardi

J. Chem. Phys. 118, 9704–9709 (2003) https://doi.org/10.1063/1.1571523

Abstract

View articletitled, Spectroscopy of mass-selected VCo and VFe in argon matrices

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Isomers of ${Ge}_{2} N_{2} :$ Production and infrared absorption of GeNNGe in solid $N_{2}$

Mohammed Bahou; K. Sankaran; Yu-Jong Wu; Yuan-Pern Lee; David Rayner; Benoit Simard

J. Chem. Phys. 118, 9710–9718 (2003) https://doi.org/10.1063/1.1569907

Abstract

View articletitled, Isomers of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Ge</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">:</mi></math> Production and infrared absorption of GeNNGe in solid <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>2</mn></mrow></msub></math>

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Hydration structure and diffusion of ions in supercooled water: Ion size effects

Snehasis Chowdhuri; Amalendu Chandra

J. Chem. Phys. 118, 9719–9725 (2003) https://doi.org/10.1063/1.1570405

Abstract

View articletitled, Hydration structure and diffusion of ions in supercooled water: Ion size effects

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Solvent-mediated interactions and solvation close to fluid–fluid phase separation: A density functional treatment

A. J. Archer; R. Evans

J. Chem. Phys. 118, 9726–9746 (2003) https://doi.org/10.1063/1.1570406

Abstract

View articletitled, Solvent-mediated interactions and solvation close to fluid–fluid phase separation: A density functional treatment

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Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of $K_{2} {NiF}_{4}$ -type solids

Taku Onishi; Daisuke Yamaki; Kizashi Yamaguchi; Yu Takano

J. Chem. Phys. 118, 9747–9761 (2003) https://doi.org/10.1063/1.1567251

Abstract

View articletitled, Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">K</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">NiF</mi><mrow><mn>4</mn></mrow></msub></math>-type solids

Supplementary Material

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Surfaces, Interfaces, and Materials

Assessing a microcanonical theory of gas-surface reactivity: Applicability to thermal equilibrium, nonequilibrium, and eigenstate-resolved dissociation of methane on Ni(100)

A. Bukoski; I. Harrison

J. Chem. Phys. 118, 9762–9768 (2003) https://doi.org/10.1063/1.1570393

Abstract

View articletitled, Assessing a microcanonical theory of gas-surface reactivity: Applicability to thermal equilibrium, nonequilibrium, and eigenstate-resolved dissociation of methane on Ni(100)

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Discrete electron forces in a nanoparticle-tunnel junction system

Y. Suganuma; P.-E. Trudeau; A.-A. Dhirani; B. Leathem; B. Shieh

J. Chem. Phys. 118, 9769–9772 (2003) https://doi.org/10.1063/1.1571514

Abstract

View articletitled, Discrete electron forces in a nanoparticle-tunnel junction system

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CO adsorption on the multiple-site $Ru (112̄1)$ surface: The role of bonding competition

C. Y. Fan; H. P. Bonzel; K. Jacobi

J. Chem. Phys. 118, 9773–9782 (2003) https://doi.org/10.1063/1.1570392

Abstract

View articletitled, CO adsorption on the multiple-site <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Ru</mi><mtext xmlns="">(112̄1)</mtext></math> surface: The role of bonding competition

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A simple and realistic model system for studying hydrogen bonds in β-sheets

Jan Rossmeisl; Berit Hinnemann; Karsten W. Jacobsen; Jens K. Nørskov; Ole H. Olsen; Jan T. Pedersen

J. Chem. Phys. 118, 9783–9794 (2003) https://doi.org/10.1063/1.1570395

Abstract

View articletitled, A simple and realistic model system for studying hydrogen bonds in β-sheets

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Molecular dynamics study of shock-induced chemistry in small condensed-phase hydrocarbons

M. L. Elert; S. V. Zybin; C. T. White

J. Chem. Phys. 118, 9795–9801 (2003) https://doi.org/10.1063/1.1571051

Abstract

View articletitled, Molecular dynamics study of shock-induced chemistry in small condensed-phase hydrocarbons

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Density distribution for a self-interacting polymer adsorbed at an oil–water interface

Jun Cai; John M. Prausnitz

J. Chem. Phys. 118, 9802–9808 (2003) https://doi.org/10.1063/1.1569904

Abstract

View articletitled, Density distribution for a self-interacting polymer adsorbed at an oil–water interface

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Thiophene thiol on the Au(111) surface: Size-dependent adsorption study

Chiranjib Majumder; Hiroshi Mizuseki; Yoshiyuki Kawazoe

J. Chem. Phys. 118, 9809–9813 (2003) https://doi.org/10.1063/1.1560137

Abstract

View articletitled, Thiophene thiol on the Au(111) surface: Size-dependent adsorption study

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Adsorption of HF and HCl molecules on ice at 190 and 235 K from molecular dynamics simulations: Free energy profiles and residence times

C. Toubin; S. Picaud; P. N. M. Hoang; C. Girardet; R. M. Lynden-Bell; James T. Hynes

J. Chem. Phys. 118, 9814–9823 (2003) https://doi.org/10.1063/1.1570408

Abstract

View articletitled, Adsorption of HF and HCl molecules on ice at 190 and 235 K from molecular dynamics simulations: Free energy profiles and residence times

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Three-dimensional optical polarization tomography of single molecules

Michael Prummer; Beate Sick; Bert Hecht; Urs P. Wild

J. Chem. Phys. 118, 9824–9829 (2003) https://doi.org/10.1063/1.1569848

Abstract

View articletitled, Three-dimensional optical polarization tomography of single molecules

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Hydrodynamic effects on phase separation of binary mixtures with reversible chemical reaction

Yanli Huo; Xiuli Jiang; Hongdong Zhang; Yuliang Yang

J. Chem. Phys. 118, 9830–9837 (2003) https://doi.org/10.1063/1.1571511

Abstract

View articletitled, Hydrodynamic effects on phase separation of binary mixtures with reversible chemical reaction

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Nucleation and growth of polytypic-layered crystals from the network liquid zinc chloride

Mark Wilson

J. Chem. Phys. 118, 9838–9853 (2003) https://doi.org/10.1063/1.1570391

Abstract

View articletitled, Nucleation and growth of polytypic-layered crystals from the network liquid zinc chloride

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Polymers, Biopolymers, and Complex Systems

Influence of cross-linking density on volume phase transition of liquid crystalline gels in a nematogenic solvent

Yuko Okuno; Kenji Urayama; Shinzo Kohjiya

J. Chem. Phys. 118, 9854–9860 (2003) https://doi.org/10.1063/1.1569471

Abstract

View articletitled, Influence of cross-linking density on volume phase transition of liquid crystalline gels in a nematogenic solvent

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Localizations of junction points of $ABC$ 3-miktoarm star terpolymers

Xuehao He; Lei Huang; Haojun Liang; Caiyuan Pan

J. Chem. Phys. 118, 9861–9863 (2003) https://doi.org/10.1063/1.1571812

Abstract

View articletitled, Localizations of junction points of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">ABC</mi></math> 3-miktoarm star terpolymers

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Writhing geometry of open DNA

V. Rossetto; A. C. Maggs

J. Chem. Phys. 118, 9864–9874 (2003) https://doi.org/10.1063/1.1569905

Abstract

View articletitled, Writhing geometry of open DNA

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Chain model of a magnetorheological suspension in a rotating field

Sonia Melle; James E. Martin

J. Chem. Phys. 118, 9875–9881 (2003) https://doi.org/10.1063/1.1570817

Abstract

View articletitled, Chain model of a magnetorheological suspension in a rotating field

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Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction

Norbert Kern; Daan Frenkel

J. Chem. Phys. 118, 9882–9889 (2003) https://doi.org/10.1063/1.1569473

Abstract

View articletitled, Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction

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Kinetics and chemomechanical properties of the $F_{1} - ATPase$ molecular motor

Ming S. Liu; B. D. Todd; Richard J. Sadus

J. Chem. Phys. 118, 9890–9898 (2003) https://doi.org/10.1063/1.1568083

Abstract

View articletitled, Kinetics and chemomechanical properties of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">F</mi><mrow><mn>1</mn></mrow></msub><mi xmlns="">-</mi><mi mathvariant="normal" xmlns="">ATPase</mi></math> molecular motor

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LETTERS TO THE EDITOR

Errata

Erratum: “A method for evaluating multicanonical potential function without iterative refinement: Application to conformational sampling of a globular protein in water” [J. Chem. Phys. 118, 4306 (2003)]

Tohru Terada; Yo Matsuo; Akinori Kidera

J. Chem. Phys. 118, 9899 (2003) https://doi.org/10.1063/1.1572135

View articletitled, Erratum: “A method for evaluating multicanonical potential function without iterative refinement: Application to conformational sampling of a globular protein in water” [J. Chem. Phys. 118, 4306 (2003)]

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

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

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

Surfaces, Interfaces, and Materials

Polymers, Biopolymers, and Complex Systems

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Errata

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