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Volume 118, Issue 20

22 May 2003

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

COMMUNICATIONS

Electric-field effects of two-level systems observed with single-molecule spectroscopy

M. Bauer; L. Kador

J. Chem. Phys. 118, 9069–9072 (2003) https://doi.org/10.1063/1.1574789

Abstract

View articletitled, Electric-field effects of two-level systems observed with single-molecule spectroscopy

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Photoelimination of $C_{2} H_{2}$ and $H_{2}$ from styrene at 193 nm

Ya-Rong Lee; Cheng-Chu Chen; Shen-Maw Lin

J. Chem. Phys. 118, 9073–9076 (2003) https://doi.org/10.1063/1.1576386

Abstract

View articletitled, Photoelimination of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> from styrene at 193 nm

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The vacuum ultraviolet photochemistry of the allyl radical investigated using synchrotron radiation

T. Schüßler; H.-J. Deyerl; S. Dümmler; I. Fischer; C. Alcaraz; M. Elhanine

J. Chem. Phys. 118, 9077–9080 (2003) https://doi.org/10.1063/1.1576387

Abstract

View articletitled, The vacuum ultraviolet photochemistry of the allyl radical investigated using synchrotron radiation

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Determining the curvature dependence of surface tension

Dimo Kashchiev

J. Chem. Phys. 118, 9081–9083 (2003) https://doi.org/10.1063/1.1576218

Abstract

View articletitled, Determining the curvature dependence of surface tension

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ARTICLES

Theoretical Methods and Algorithms

A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

John S. Sears; C. David Sherrill; Anna I. Krylov

J. Chem. Phys. 118, 9084–9094 (2003) https://doi.org/10.1063/1.1568735

Abstract

View articletitled, A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

Stefan Grimme

J. Chem. Phys. 118, 9095–9102 (2003) https://doi.org/10.1063/1.1569242

Abstract

View articletitled, Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

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Trajectory-dependent cellularized frozen Gaussians, a new approach for semiclassical dynamics: Theory and application to He–naphtalene eigenvalues

Sybil M. Anderson; Daniel Neuhauser; Roi Baer

J. Chem. Phys. 118, 9103–9108 (2003) https://doi.org/10.1063/1.1568071

Abstract

View articletitled, Trajectory-dependent cellularized frozen Gaussians, a new approach for semiclassical dynamics: Theory and application to He–naphtalene eigenvalues

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Microscopic derivation of hydrodynamic equations for phase-separating fluid mixtures

Pep Español; Cedric Thieulot

J. Chem. Phys. 118, 9109–9127 (2003) https://doi.org/10.1063/1.1568333

Abstract

View articletitled, Microscopic derivation of hydrodynamic equations for phase-separating fluid mixtures

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Linear scaling computation of the Fock matrix. VI. Data parallel computation of the exchange-correlation matrix

Chee Kwan Gan; Matt Challacombe

J. Chem. Phys. 118, 9128–9135 (2003) https://doi.org/10.1063/1.1568734

Abstract

View articletitled, Linear scaling computation of the Fock matrix. VI. Data parallel computation of the exchange-correlation matrix

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Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation

Marek Sierka; Annika Hogekamp; Reinhart Ahlrichs

J. Chem. Phys. 118, 9136–9148 (2003) https://doi.org/10.1063/1.1567253

Abstract

View articletitled, Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation

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A novel method for the solution of the Schrödinger equation in the presence of exchange terms

George H. Rawitscher; S.-Y. Kang; I. Koltracht

J. Chem. Phys. 118, 9149–9156 (2003) https://doi.org/10.1063/1.1567254

Abstract

View articletitled, A novel method for the solution of the Schrödinger equation in the presence of exchange terms

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

Structural study of the hydrogen-bonded $1- naphthol ⋅({NH}_{3})_{2}$ cluster

Christian Tanner; Debora Henseler; Samuel Leutwyler; Leslie L. Connell; Peter M. Felker

J. Chem. Phys. 118, 9157–9166 (2003) https://doi.org/10.1063/1.1568073

Abstract

View articletitled, Structural study of the hydrogen-bonded <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">1-</mtext><mi mathvariant="normal" xmlns="">naphthol</mi><mi xmlns="">⋅(</mi><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mn>3</mn></mrow></msub><msub xmlns=""><mi>)</mi><mrow><mn>2</mn></mrow></msub></math> cluster

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Polarization propagator calculations of the polarizability tensor at imaginary frequencies and long-range interactions for the noble gases and n-alkanes

Patrick Norman; Auayporn Jiemchooroj; Bo E. Sernelius

J. Chem. Phys. 118, 9167–9174 (2003) https://doi.org/10.1063/1.1568082

Abstract

View articletitled, Polarization propagator calculations of the polarizability tensor at imaginary frequencies and long-range interactions for the noble gases and n-alkanes

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Ab initio potential-energy surfaces for the ${X̃}^{2} B_{1},$ $Ã^{2} A_{1},$ and ${B̃}^{2} B_{2}$ states of the $H_{2} S^{+}$ molecular ion

David M. Hirst

J. Chem. Phys. 118, 9175–9184 (2003) https://doi.org/10.1063/1.1568080

Abstract

View articletitled, Ab initio potential-energy surfaces for the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>X̃ </mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>B</mi><mrow><mn>1</mn></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>Ã </mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>A</mi><mrow><mn>1</mn></mrow></msub><mi xmlns="">,</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>B̃ </mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>B</mi><mrow><mn>2</mn></mrow></msub></math> states of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><msup xmlns=""><mi mathvariant="normal">S</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math> molecular ion

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Studies on the photodissociation and symmetry of ${SO}_{2}^{+} (D̃)$

Limin Zhang; Zhong Wang; Jiang Li; Feng Wang; Shilin Liu; Shuqin Yu; Xingxiao Ma

J. Chem. Phys. 118, 9185–9191 (2003) https://doi.org/10.1063/1.1568728

Abstract

View articletitled, Studies on the photodissociation and symmetry of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">SO</mi><mrow><mn>2</mn></mrow><mrow><mi>+</mi></mrow></msubsup><mi xmlns="">(D̃)</mi></math>

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Photoelectron imaging of carbonyl sulfide cluster anions: Isomer coexistence and competition of excited-state decay mechanisms

Eric Surber; Andrei Sanov

J. Chem. Phys. 118, 9192–9200 (2003) https://doi.org/10.1063/1.1569915

Abstract

View articletitled, Photoelectron imaging of carbonyl sulfide cluster anions: Isomer coexistence and competition of excited-state decay mechanisms

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On the electronic structure of ${CmF}_{n}$ $(n=1–4)$ by all-electron Dirac–Hartree–Fock calculations

Yuji Mochizuki; Hiroshi Tatewaki

J. Chem. Phys. 118, 9201–9207 (2003) https://doi.org/10.1063/1.1568075

Abstract

View articletitled, On the electronic structure of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CmF</mi><mrow><mi>n</mi></mrow></msub></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=1–4)</mtext></math> by all-electron Dirac–Hartree–Fock calculations

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Single-pulse coherent anti-Stokes Raman spectroscopy in the fingerprint spectral region

Nirit Dudovich; Dan Oron; Yaron Silberberg

J. Chem. Phys. 118, 9208–9215 (2003) https://doi.org/10.1063/1.1568072

Abstract

View articletitled, Single-pulse coherent anti-Stokes Raman spectroscopy in the fingerprint spectral region

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A dynamical definition of quasibound molecular clusters

Sarah A. Harris; Ian J. Ford

J. Chem. Phys. 118, 9216–9223 (2003) https://doi.org/10.1063/1.1568336

Abstract

View articletitled, A dynamical definition of quasibound molecular clusters

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Theoretical studies of the first-row transition metal phosphides

Glenna S. M. Tong; G. H. Jeung; A. S-C. Cheung

J. Chem. Phys. 118, 9224–9232 (2003) https://doi.org/10.1063/1.1568078

Abstract

View articletitled, Theoretical studies of the first-row transition metal phosphides

Supplementary Material

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Rydberg–valence interactions in ${CH}_{2} Cl \to {CH}_{2} + Cl$ photodissociation: Dependence of absorption probability on ground state vibrational excitation

Sergey V. Levchenko; Andrei V. Demyanenko; Vladimir L. Dribinski; Aaron B. Potter; Hanna Reisler; Anna I. Krylov

J. Chem. Phys. 118, 9233–9240 (2003) https://doi.org/10.1063/1.1568076

Abstract

View articletitled, Rydberg–valence interactions in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">Cl</mi><mi xmlns="">→</mi><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">Cl</mi></math> photodissociation: Dependence of absorption probability on ground state vibrational excitation

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${Ag}_{3}$ Born–Oppenheimer potential hypersurfaces

Yinghau Shen; Joseph J. BelBruno

J. Chem. Phys. 118, 9241–9246 (2003) https://doi.org/10.1063/1.1568736

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Ag</mi><mrow><mn>3</mn></mrow></msub></math> Born–Oppenheimer potential hypersurfaces

Supplementary Material

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Dispersed fluorescence spectroscopy of AlNi, NiAu, and PtCu

Jacqueline C. Fabbi; Lars Karlsson; Jon D. Langenberg; Quinton D. Costello; Michael D. Morse

J. Chem. Phys. 118, 9247–9256 (2003) https://doi.org/10.1063/1.1567712

Abstract

View articletitled, Dispersed fluorescence spectroscopy of AlNi, NiAu, and PtCu

Supplementary Material

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Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in $S_{n}$ rings and chains $(n=2–18)$

R. O. Jones; P. Ballone

J. Chem. Phys. 118, 9257–9265 (2003) https://doi.org/10.1063/1.1568081

Abstract

View articletitled, Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">S</mi><mrow><mi>n</mi></mrow></msub></math> rings and chains <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=2–18)</mtext></math>

Supplementary Material

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Quantum dynamics study of isotope effect for ${H+CH}_{4}$ reaction using the SVRT model

Xin Zhang; Guang-Hui Yang; Ke-Li Han; M. L. Wang; John Z. H. Zhang

J. Chem. Phys. 118, 9266–9271 (2003) https://doi.org/10.1063/1.1569475

Abstract

View articletitled, Quantum dynamics study of isotope effect for <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H+CH</mi><mrow><mn>4</mn></mrow></msub></math> reaction using the SVRT model

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The ultrafast dynamics of HBr–water clusters: Influences on ion-pair formation

S. M. Hurley; T. E. Dermota; D. P. Hydutsky; A. W. Castleman, Jr.

J. Chem. Phys. 118, 9272–9277 (2003) https://doi.org/10.1063/1.1568729

Abstract

View articletitled, The ultrafast dynamics of HBr–water clusters: Influences on ion-pair formation

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The microwave spectrum, ab initio analysis, and structure of the fluorobenzene–hydrogen chloride complex

M. Eugenia Sanz; Sonia Antolı́nez; José L. Alonso; Juan C. López; Robert L. Kuczkowski; Sean A. Peebles; Rebecca A. Peebles; Faith C. Boman; Elfi Kraka; Dieter Cremer

J. Chem. Phys. 118, 9278–9290 (2003) https://doi.org/10.1063/1.1567714

Abstract

View articletitled, The microwave spectrum, ab initio analysis, and structure of the fluorobenzene–hydrogen chloride complex

Supplementary Material

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

Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations

Steven W. Rick; A. D. J. Haymet

J. Chem. Phys. 118, 9291–9296 (2003) https://doi.org/10.1063/1.1568337

Abstract

View articletitled, Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations

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Short-time kinetics of an irreversible bimolecular solution reaction: Asymptotic prediction by a non-Markovian Smoluchowski approach

Wolfgang Naumann

J. Chem. Phys. 118, 9297–9302 (2003) https://doi.org/10.1063/1.1569472

Abstract

View articletitled, Short-time kinetics of an irreversible bimolecular solution reaction: Asymptotic prediction by a non-Markovian Smoluchowski approach

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Dynamics in supercooled liquids and in the isotropic phase of liquid crystals: A comparison

Hu Cang; Jie Li; V. N. Novikov; M. D. Fayer

J. Chem. Phys. 118, 9303–9311 (2003) https://doi.org/10.1063/1.1568338

Abstract

View articletitled, Dynamics in supercooled liquids and in the isotropic phase of liquid crystals: A comparison

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Theory of single molecule line shapes of multichromophoric macromolecules

Seogjoo Jang; Robert J. Silbey

J. Chem. Phys. 118, 9312–9323 (2003) https://doi.org/10.1063/1.1569239

Abstract

View articletitled, Theory of single molecule line shapes of multichromophoric macromolecules

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Single complex line shapes of the B850 band of LH2

Seogjoo Jang; Robert J. Silbey

J. Chem. Phys. 118, 9324–9336 (2003) https://doi.org/10.1063/1.1569240

Abstract

View articletitled, Single complex line shapes of the B850 band of LH2

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Kinetic extensions of the nucleation theorem

Robert McGraw; David T. Wu

J. Chem. Phys. 118, 9337–9347 (2003) https://doi.org/10.1063/1.1565098

Abstract

View articletitled, Kinetic extensions of the nucleation theorem

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Spectral relaxation in pump–probe transients

Darcie A. Farrow; Anchi Yu; David M. Jonas

J. Chem. Phys. 118, 9348–9356 (2003) https://doi.org/10.1063/1.1564058

Abstract

View articletitled, Spectral relaxation in pump–probe transients

Supplementary Material

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Critical behavior of dielectric permittivity and electric conductivity in temperature and pressure studies above and below the critical consolute point

P. Malik; S. J. Rzoska; A. Drozd-Rzoska; J. Jadżyn

J. Chem. Phys. 118, 9357–9363 (2003) https://doi.org/10.1063/1.1569241

Abstract

View articletitled, Critical behavior of dielectric permittivity and electric conductivity in temperature and pressure studies above and below the critical consolute point

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Surfaces, Interfaces, and Materials

Two-vibron bound states in CO/Ru(001): An effective Hamiltonian approach

V. Pouthier

J. Chem. Phys. 118, 9364–9371 (2003) https://doi.org/10.1063/1.1568731

Abstract

View articletitled, Two-vibron bound states in CO/Ru(001): An effective Hamiltonian approach

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Lattice-gas study of the kinetics of the catalytic NO–CO reaction on rhodium surfaces. II. The effect of nitrogen surface islands

V. Bustos; R. Uñac; F. Zaera; G. Zgrablich

J. Chem. Phys. 118, 9372–9379 (2003) https://doi.org/10.1063/1.1568933

Abstract

View articletitled, Lattice-gas study of the kinetics of the catalytic NO–CO reaction on rhodium surfaces. II. The effect of nitrogen surface islands

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Exciton–bath coupling and inhomogeneous broadening in the optical spectroscopy of semiconductor quantum dots

Mayrose R. Salvador; Margaret A. Hines; Gregory D. Scholes

J. Chem. Phys. 118, 9380–9388 (2003) https://doi.org/10.1063/1.1568733

Abstract

View articletitled, Exciton–bath coupling and inhomogeneous broadening in the optical spectroscopy of semiconductor quantum dots

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Liquids in confined geometry: How to connect changes in the structure factor to modifications of local order

Denis Morineau; Christiane Alba-Simionesco

J. Chem. Phys. 118, 9389–9400 (2003) https://doi.org/10.1063/1.1568932

Abstract

View articletitled, Liquids in confined geometry: How to connect changes in the structure factor to modifications of local order

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Polymers, Biopolymers, and Complex Systems

Microstructure of nematic amorphous block copolymers: Dependence on the nematic volume fraction

M. Hamm; G. Goldbeck-Wood; A. V. Zvelindovsky; J. G. E. M. Fraaije

J. Chem. Phys. 118, 9401–9419 (2003) https://doi.org/10.1063/1.1568332

Abstract

View articletitled, Microstructure of nematic amorphous block copolymers: Dependence on the nematic volume fraction

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Ionic conductivity, glass transition, and local free volume in poly(ethylene oxide) electrolytes: Single and mixed ion conductors

D. Bamford; A. Reiche; G. Dlubek; F. Alloin; J.-Y. Sanchez; M. A. Alam

J. Chem. Phys. 118, 9420–9432 (2003) https://doi.org/10.1063/1.1567717

Abstract

View articletitled, Ionic conductivity, glass transition, and local free volume in poly(ethylene oxide) electrolytes: Single and mixed ion conductors

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Numerical calculation of the melting phase diagram of low molecular-weight polyethylene

Chinmay Das; Daan Frenkel

J. Chem. Phys. 118, 9433–9440 (2003) https://doi.org/10.1063/1.1568934

Abstract

View articletitled, Numerical calculation of the melting phase diagram of low molecular-weight polyethylene

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Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study

F. C. Grozema; R. Telesca; J. G. Snijders; L. D. A. Siebbeles

J. Chem. Phys. 118, 9441–9446 (2003) https://doi.org/10.1063/1.1568079

Abstract

View articletitled, Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study

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Interactions between brush-coated clay sheets in a polymer matrix

Rong Wang; Feng Qiu; Hongdong Zhang; Yuliang Yang

J. Chem. Phys. 118, 9447–9456 (2003) https://doi.org/10.1063/1.1568339

Abstract

View articletitled, Interactions between brush-coated clay sheets in a polymer matrix

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LETTERS TO THE EDITOR

Comments

Comment on “Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma” [J. Chem. Phys. 116, 5701 (2002)]

V. I. Gaiduk; J. K. Vij

J. Chem. Phys. 118, 9457–9458 (2003) https://doi.org/10.1063/1.1570818

Abstract

View articletitled, Comment on “Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma” [J. Chem. Phys. 116, 5701 (2002)]

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Errata

Erratum: “Simulation of the coexistence of a shearing liquid and a strained crystal” [J. Chem. Phys. 118, 4115 (2003)]

Scott Butler; Peter Harrowell

J. Chem. Phys. 118, 9459 (2003) https://doi.org/10.1063/1.1570401

View articletitled, Erratum: “Simulation of the coexistence of a shearing liquid and a strained crystal” [J. Chem. Phys. 118, 4115 (2003)]

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Erratum: “Density of states simulations of proteins” [J. Chem. Phys. 118, 4285 (2003)]

Nitin Rathore; Thomas A. Knotts, IV; Juan J. de Pablo

J. Chem. Phys. 118, 9460–9461 (2003) https://doi.org/10.1063/1.1570399

View articletitled, Erratum: “Density of states simulations of proteins” [J. Chem. Phys. 118, 4285 (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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