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Volume 115, Issue 18

8 November 2001

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method

Stanisław A. Kucharski; Marta Włoch; Monika Musiał; Rodney J. Bartlett

J. Chem. Phys. 115, 8263–8266 (2001) https://doi.org/10.1063/1.1416173

Abstract

View articletitled, Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method

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ARTICLES

Theoretical Methods and Algorithms

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

Takeshi Yanai; Hisayoshi Iikura; Takahito Nakajima; Yasuyuki Ishikawa; Kimihiko Hirao

J. Chem. Phys. 115, 8267–8273 (2001) https://doi.org/10.1063/1.1412252

Abstract

View articletitled, A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

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Inter-basin dynamics on multidimensional potential surfaces. I. Escape rates on complex basin surfaces

Florin Despa; R. Stephen Berry

J. Chem. Phys. 115, 8274–8278 (2001) https://doi.org/10.1063/1.1409955

Abstract

View articletitled, Inter-basin dynamics on multidimensional potential surfaces. I. Escape rates on complex basin surfaces

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Non-Hermitian perturbative effective operators: Connectivity and derivation of diagrammatic representation

C. K. Duan; M. F. Reid

J. Chem. Phys. 115, 8279–8284 (2001) https://doi.org/10.1063/1.1408300

Abstract

View articletitled, Non-Hermitian perturbative effective operators: Connectivity and derivation of diagrammatic representation

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Asymptotic analysis of state-to-state tetraatomic reactions using row-orthonormal hyperspherical coordinates

Ken Museth; Aron Kuppermann

J. Chem. Phys. 115, 8285–8297 (2001) https://doi.org/10.1063/1.1408288

Abstract

View articletitled, Asymptotic analysis of state-to-state tetraatomic reactions using row-orthonormal hyperspherical coordinates

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Rules of pair electron correlation in $MF(M=H, Li, Na)$

Shuping Zhuo; Jichong Wei; Guanzhi Ju

J. Chem. Phys. 115, 8298–8304 (2001) https://doi.org/10.1063/1.1411997

Abstract

View articletitled, Rules of pair electron correlation in <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">MF(M=H, Li, Na)</mi></math>

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Linear scaling and the 1,2-contracted Schrödinger equation

David A. Mazziotti

J. Chem. Phys. 115, 8305–8311 (2001) https://doi.org/10.1063/1.1412002

Abstract

View articletitled, Linear scaling and the 1,2-contracted Schrödinger equation

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New splitting formulations for lattice summations

Paul F. Batcho; Tamar Schlick

J. Chem. Phys. 115, 8312–8326 (2001) https://doi.org/10.1063/1.1412247

Abstract

View articletitled, New splitting formulations for lattice summations

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Characterization of patterns, oscillations, and chaos in chemical systems

Nobuo Yoshida

J. Chem. Phys. 115, 8327–8330 (2001) https://doi.org/10.1063/1.1410378

Abstract

View articletitled, Characterization of patterns, oscillations, and chaos in chemical systems

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Dispersion fitted finite difference method with applications to molecular quantum mechanics

Stephen K. Gray; Evelyn M. Goldfield

J. Chem. Phys. 115, 8331–8344 (2001) https://doi.org/10.1063/1.1408285

Abstract

View articletitled, Dispersion fitted finite difference method with applications to molecular quantum mechanics

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

Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers

Jacek Koput; Stuart Carter; Nicholas C. Handy

J. Chem. Phys. 115, 8345–8350 (2001) https://doi.org/10.1063/1.1410976

Abstract

View articletitled, Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers

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Theoretical study of photochromism of N-salicylidene-α-methylbenzylamine

Marek Z. Zgierski

J. Chem. Phys. 115, 8351–8358 (2001) https://doi.org/10.1063/1.1411999

Abstract

View articletitled, Theoretical study of photochromism of N-salicylidene-α-methylbenzylamine

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Photofragment translational spectroscopy of 1,2-butadiene at 193 nm

Jason C. Robinson; Weizhong Sun; Sean A. Harris; Fei Qi; Daniel M. Neumark

J. Chem. Phys. 115, 8359–8365 (2001) https://doi.org/10.1063/1.1410975

Abstract

View articletitled, Photofragment translational spectroscopy of 1,2-butadiene at 193 nm

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Rovibrational analysis of molecular collisions using coherent states

Anatol Blass; Erik Deumens; Yngve Öhrn

J. Chem. Phys. 115, 8366–8372 (2001) https://doi.org/10.1063/1.1412255

Abstract

View articletitled, Rovibrational analysis of molecular collisions using coherent states

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An excess electron bound to urea. I. Canonical and zwitterionic tautomers

Piotr Skurski; Jack Simons

J. Chem. Phys. 115, 8373–8380 (2001) https://doi.org/10.1063/1.1412003

Abstract

View articletitled, An excess electron bound to urea. I. Canonical and zwitterionic tautomers

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Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the ${ClO–H}_{2} O$ radical complex

Yumin Li; Joseph S. Francisco

J. Chem. Phys. 115, 8381–8383 (2001) https://doi.org/10.1063/1.1412001

Abstract

View articletitled, Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">ClO–H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mi mathvariant="normal" xmlns="">O</mi></math> radical complex

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The vibrational and rotational dynamics of acetylene solvated in superfluid helium nanodroplets

K. Nauta; R. E. Miller

J. Chem. Phys. 115, 8384–8392 (2001) https://doi.org/10.1063/1.1412257

Abstract

View articletitled, The vibrational and rotational dynamics of acetylene solvated in superfluid helium nanodroplets

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State-resolved rotationally inelastic collisions of highly rotationally excited $CN {(A}^{2} Π)$ with helium: Influence of the interaction potential

Boris Nizamov; Paul J. Dagdigian; Millard H. Alexander

J. Chem. Phys. 115, 8393–8402 (2001) https://doi.org/10.1063/1.1409358

Abstract

View articletitled, State-resolved rotationally inelastic collisions of highly rotationally excited <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">CN</mi><msup xmlns=""><mi>(A </mi><mrow><mn>2</mn></mrow></msup><mi xmlns="">Π)</mi></math> with helium: Influence of the interaction potential

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Stability of angular confinement and rotational acceleration of a diatomic molecule in an optical centrifuge

Michael Spanner; Kristina M. Davitt; Misha Yu. Ivanov

J. Chem. Phys. 115, 8403–8410 (2001) https://doi.org/10.1063/1.1407271

Abstract

View articletitled, Stability of angular confinement and rotational acceleration of a diatomic molecule in an optical centrifuge

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Energy disposal in $CN {(X}^{2} Σ^{+})$ produced in the 157 nm photodissociation of acrylonitrile

Jingzhong Guo; Tucker Carrington; S. V. Filseth

J. Chem. Phys. 115, 8411–8417 (2001) https://doi.org/10.1063/1.1412256

Abstract

View articletitled, Energy disposal in <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">CN</mi><msup xmlns=""><mi>(X </mi><mrow><mn>2</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">)</mi></math> produced in the 157 nm photodissociation of acrylonitrile

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Matrix isolation study of the interaction of excited neon atoms with allene and propyne: Infrared spectra of $H_{2} {CCCH}_{2}^{+}$ and $H_{2} {CCCH}^{-}$

Daniel Forney; Marilyn E. Jacox; Catherine L. Lugez; Warren E. Thompson

J. Chem. Phys. 115, 8418–8430 (2001) https://doi.org/10.1063/1.1402998

Abstract

Supplementary Material

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The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

Thomas Bondo Pedersen; Berta Fernández; Henrik Koch; Jan Makarewicz

J. Chem. Phys. 115, 8431–8439 (2001) https://doi.org/10.1063/1.1398102

Abstract

View articletitled, The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

Supplementary Material

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Vibrational polarization beats in femtosecond coherent anti-Stokes Raman spectroscopy: A signature of dissociative pump–dump–pump wave packet dynamics

J. Faeder; Iddo Pinkas; G. Knopp; Yehiam Prior; D. J. Tannor

J. Chem. Phys. 115, 8440–8454 (2001) https://doi.org/10.1063/1.1412253

Abstract

View articletitled, Vibrational polarization beats in femtosecond coherent anti-Stokes Raman spectroscopy: A signature of dissociative pump–dump–pump wave packet dynamics

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Time-dependent wave packet calculation for state-to-state reaction of ${Cl+H}_{2}$ using the reactant-product decoupling approach

Yici Zhang; Jingfeng Zhang; Haiyan Zhang; Qinggang Zhang; John Z. H. Zhang

J. Chem. Phys. 115, 8455–8459 (2001) https://doi.org/10.1063/1.1388557

Abstract

View articletitled, Time-dependent wave packet calculation for state-to-state reaction of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Cl+H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> using the reactant-product decoupling approach

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

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

Robin P. McRae; Gregory K. Schenter; Bruce C. Garrett; Zoran Svetlicic; Donald G. Truhlar

J. Chem. Phys. 115, 8460–8480 (2001) https://doi.org/10.1063/1.1409953

Abstract

View articletitled, Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

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Nonequilibrium partition function in the presence of heat flow

Mazen Al-Ghoul; Byung Chan Eu

J. Chem. Phys. 115, 8481–8488 (2001) https://doi.org/10.1063/1.1410381

Abstract

View articletitled, Nonequilibrium partition function in the presence of heat flow

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The impact of molecular shape and polarity on chiral discrimination

I. Paci; N. M. Cann

J. Chem. Phys. 115, 8489–8505 (2001) https://doi.org/10.1063/1.1401826

Abstract

View articletitled, The impact of molecular shape and polarity on chiral discrimination

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Broadband composite spin-state-selective rotations for NMR spectroscopy on partially aligned molecules

Thomas Schulte-Herbrüggen; Thomas S. Untidt; Niels Chr. Nielsen; Ole W. Sørensen

J. Chem. Phys. 115, 8506–8517 (2001) https://doi.org/10.1063/1.1408621

Abstract

View articletitled, Broadband composite spin-state-selective rotations for NMR spectroscopy on partially aligned molecules

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Monte Carlo simulation of homogeneous binary vapor–liquid nucleation: Mutual enhancement of nucleation in a partially miscible system

S. Yoo; K. J. Oh; X. C. Zeng

J. Chem. Phys. 115, 8518–8524 (2001) https://doi.org/10.1063/1.1409364

Abstract

View articletitled, Monte Carlo simulation of homogeneous binary vapor–liquid nucleation: Mutual enhancement of nucleation in a partially miscible system

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Nanoscopic inhomogeneities induced by spinodal decomposition and irreversible chemical growth reactions

Michael Schulz; Peter Reineker

J. Chem. Phys. 115, 8525–8530 (2001) https://doi.org/10.1063/1.1400790

Abstract

View articletitled, Nanoscopic inhomogeneities induced by spinodal decomposition and irreversible chemical growth reactions

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Isotropic Raman line shapes of $N_{2}$ and $O_{2}$ along their liquid–gas coexistence lines

K. F. Everitt; J. L. Skinner

J. Chem. Phys. 115, 8531–8539 (2001) https://doi.org/10.1063/1.1412248

Abstract

View articletitled, Isotropic Raman line shapes of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> along their liquid–gas coexistence lines

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Molecular dynamics simulations of solvent reorganization in electron-transfer reactions

Christoph Hartnig; Marc T. M. Koper

J. Chem. Phys. 115, 8540–8546 (2001) https://doi.org/10.1063/1.1408295

Abstract

View articletitled, Molecular dynamics simulations of solvent reorganization in electron-transfer reactions

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Collision-induced hyper-Rayleigh spectrum of octahedral molecules: The case of ${SF}_{6}$

Tadeusz Bancewicz; Jean-Luc Godet; George Maroulis

J. Chem. Phys. 115, 8547–8551 (2001) https://doi.org/10.1063/1.1410979

Abstract

View articletitled, Collision-induced hyper-Rayleigh spectrum of octahedral molecules: The case of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">SF</mi><mrow><mi mathvariant="normal">6</mi></mrow></msub></math>

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Surfaces, Interfaces, and Materials

Photochemistry of $O_{2}$ on atomically stepped Pt surfaces: Enhanced $O_{2}$ photodepletion at step sites

C. Emil Tripa; John T. Yates, Jr.

J. Chem. Phys. 115, 8552–8556 (2001) https://doi.org/10.1063/1.1410389

Abstract

View articletitled, Photochemistry of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> on atomically stepped Pt surfaces: Enhanced <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> photodepletion at step sites

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On entropies of metal-hydrogen systems

F. D. Manchester

J. Chem. Phys. 115, 8557–8562 (2001) https://doi.org/10.1063/1.1410114

Abstract

View articletitled, On entropies of metal-hydrogen systems

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Covalent attachment of acetonitrile on Si(100) through Si–C and Si–N linkages

Feng Tao; Zhong Hai Wang; Ming Hua Qiao; Qin Liu; Wee Sun Sim; Guo Qin Xu

J. Chem. Phys. 115, 8563–8569 (2001) https://doi.org/10.1063/1.1410388

Abstract

View articletitled, Covalent attachment of acetonitrile on Si(100) through Si–C and Si–N linkages

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Hydrogenation of S to $H_{2} S$ on Pt(111): A first-principles study

A. Michaelides; P. Hu

J. Chem. Phys. 115, 8570–8574 (2001) https://doi.org/10.1063/1.1410390

Abstract

View articletitled, Hydrogenation of S to <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">S</mi></math> on Pt(111): A first-principles study

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Wetting transitions at the air–liquid interface of ${water+tetradecane+C}_{6} E_{2}$ mixtures

Ming-Chih Yeh; Li-Jen Chen

J. Chem. Phys. 115, 8575–8582 (2001) https://doi.org/10.1063/1.1410898

Abstract

View articletitled, Wetting transitions at the air–liquid interface of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">water+tetradecane+C</mi><mrow><mi mathvariant="normal">6</mi></mrow></msub><msub xmlns=""><mi mathvariant="normal">E</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> mixtures

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Dynamical coexistence of phases in molecular clusters

Ana Proykova; Stoyan Pisov; R. Stephen Berry

J. Chem. Phys. 115, 8583–8591 (2001) https://doi.org/10.1063/1.1406976

Abstract

View articletitled, Dynamical coexistence of phases in molecular clusters

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Vibronic interactions and superconductivity in acene anions and cations

Takashi Kato; Tokio Yamabe

J. Chem. Phys. 115, 8592–8602 (2001) https://doi.org/10.1063/1.1409539

Abstract

View articletitled, Vibronic interactions and superconductivity in acene anions and cations

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Molecular dynamics simulations of the liquid–vapor interface of a molten salt. I. Influence of the interaction potential

Andrés Aguado; Mark Wilson; Paul A. Madden

J. Chem. Phys. 115, 8603–8611 (2001) https://doi.org/10.1063/1.1410393

Abstract

View articletitled, Molecular dynamics simulations of the liquid–vapor interface of a molten salt. I. Influence of the interaction potential

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Molecular dynamics simulations of the liquid–vapor interface of a molten salt. II. Finite size effects and comparison to experiment

Andrés Aguado; W. Scott; Paul A. Madden

J. Chem. Phys. 115, 8612–8619 (2001) https://doi.org/10.1063/1.1410394

Abstract

View articletitled, Molecular dynamics simulations of the liquid–vapor interface of a molten salt. II. Finite size effects and comparison to experiment

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A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups

Andriy Kovalenko; Fumio Hirata

J. Chem. Phys. 115, 8620–8633 (2001) https://doi.org/10.1063/1.1409954

Abstract

View articletitled, A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups

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Molecular dynamics simulation of gaseous–liquid phase transitions of soluble and insoluble surfactants at a fluid interface

M. S. Tomassone; A. Couzis; C. M. Maldarelli; J. R. Banavar; J. Koplik

J. Chem. Phys. 115, 8634–8642 (2001) https://doi.org/10.1063/1.1398077

Abstract

View articletitled, Molecular dynamics simulation of gaseous–liquid phase transitions of soluble and insoluble surfactants at a fluid interface

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Self-sputtering of silver by mono- and polyatomic projectiles: A molecular dynamics investigation

M. Lindenblatt; R. Heinrich; A. Wucher; B. J. Garrison

J. Chem. Phys. 115, 8643–8654 (2001) https://doi.org/10.1063/1.1404982

Abstract

View articletitled, Self-sputtering of silver by mono- and polyatomic projectiles: A molecular dynamics investigation

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Phase diagram of dilute lattice surfactant solution

Cláudio S. Shida; Vera B. Henriques

J. Chem. Phys. 115, 8655–8664 (2001) https://doi.org/10.1063/1.1409402

Abstract

View articletitled, Phase diagram of dilute lattice surfactant solution

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Polymers, Biopolymers, and Complex Systems

Free volume study of amorphous polymers detected by solid-state ${}^{13}C$ NMR linewidth experiments

Atsushi Asano; K. Takegoshi

J. Chem. Phys. 115, 8665–8669 (2001) https://doi.org/10.1063/1.1411994

Abstract

View articletitled, Free volume study of amorphous polymers detected by solid-state <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi mathvariant="normal">C</mi><mtext></mtext><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mi mathvariant="normal">13</mi></mmultiscripts></math> NMR linewidth experiments

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First-principles molecular dynamics study of a polymer under tensile stress

Ute F. Röhrig; Irmgard Frank

J. Chem. Phys. 115, 8670–8674 (2001) https://doi.org/10.1063/1.1411995

Abstract

View articletitled, First-principles molecular dynamics study of a polymer under tensile stress

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Molecular dynamics simulation of polymer ordering. II. Crystallization from the melt

Takashi Yamamoto

J. Chem. Phys. 115, 8675–8680 (2001) https://doi.org/10.1063/1.1410377

Abstract

View articletitled, Molecular dynamics simulation of polymer ordering. II. Crystallization from the melt

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Dielectric relaxation in liquid crystalline dimers

D. A. Dunmur; G. R. Luckhurst; M. R. de la Fuente; S. Diez; M. A. Peréz Jubindo

J. Chem. Phys. 115, 8681–8691 (2001) https://doi.org/10.1063/1.1409365

Abstract

View articletitled, Dielectric relaxation in liquid crystalline dimers

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Theory of thermotropic polymer liquid crystals

Witold Brostow; Janusz Walasek

J. Chem. Phys. 115, 8692–8704 (2001) https://doi.org/10.1063/1.1410113

Abstract

View articletitled, Theory of thermotropic polymer liquid crystals

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Structural transformations in confined lamellar phases in oil–water–surfactant mixtures

M. Tasinkevych; A. Ciach

J. Chem. Phys. 115, 8705–8713 (2001) https://doi.org/10.1063/1.1412606

Abstract

View articletitled, Structural transformations in confined lamellar phases in oil–water–surfactant mixtures

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LETTERS TO THE EDITOR

Errata

Erratum: “Ab initio structures and polarizabilities of sodium clusters” [J. Chem. Phys. 115, 4322 (2001)]

Leeor Kronik; Igor Vasiliev; Manish Jain; James R. Chelikowsky

J. Chem. Phys. 115, 8714 (2001) https://doi.org/10.1063/1.1412232

Abstract

View articletitled, Erratum: “Ab initio structures and polarizabilities of sodium clusters” [J. Chem. Phys. 115, 4322 (2001)]

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Theoretical Methods and Algorithms

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

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Polymers, Biopolymers, and Complex Systems

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