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Volume 112, Issue 16

22 April 2000

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
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

COMMUNICATIONS

First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals

Andreas Heßelmann; Georg Jansen

J. Chem. Phys. 112, 6949–6952 (2000) https://doi.org/10.1063/1.481309

View articletitled, First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals

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Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems

Michael Brunsteiner; Stefan Boresch

J. Chem. Phys. 112, 6953–6955 (2000) https://doi.org/10.1063/1.481290

View articletitled, Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems

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Classical survival probability for ozone photodissociation in the Hartley band

Gérard Parlant

J. Chem. Phys. 112, 6956–6958 (2000) https://doi.org/10.1063/1.481291

View articletitled, Classical survival probability for ozone photodissociation in the Hartley band

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Probing the electronic structure of redox species and direct determination of intrinsic reorganization energies of electron transfer reactions

Xue-Bin Wang; Lai-Sheng Wang

J. Chem. Phys. 112, 6959–6962 (2000) https://doi.org/10.1063/1.481292

View articletitled, Probing the electronic structure of redox species and direct determination of intrinsic reorganization energies of electron transfer reactions

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Nuclear magnetic resonance quantum logic gates using quadrupolar nuclei

A. K. Khitrin; B. M. Fung

J. Chem. Phys. 112, 6963–6965 (2000) https://doi.org/10.1063/1.481293

View articletitled, Nuclear magnetic resonance quantum logic gates using quadrupolar nuclei

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THEORETICAL METHODS AND ALGORITHMS

Electron-pair radii and relative sizes of atoms

Toshikatsu Koga

J. Chem. Phys. 112, 6966–6970 (2000) https://doi.org/10.1063/1.481294

View articletitled, Electron-pair radii and relative sizes of atoms

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Quantum generalized Langevin equation: Explicit inclusion of nonlinear system dynamics

H. Keith McDowell

J. Chem. Phys. 112, 6971–6982 (2000) https://doi.org/10.1063/1.481295

View articletitled, Quantum generalized Langevin equation: Explicit inclusion of nonlinear system dynamics

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Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach

Marek Sierka; Joachim Sauer

J. Chem. Phys. 112, 6983–6996 (2000) https://doi.org/10.1063/1.481296

View articletitled, Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach

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Maximum radius of convergence perturbation theory

James P. Finley

J. Chem. Phys. 112, 6997–7001 (2000) https://doi.org/10.1063/1.481297

View articletitled, Maximum radius of convergence perturbation theory

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GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY

An exchange functional for accurate virtual orbital energies

F. R. Manby; P. J. Knowles

J. Chem. Phys. 112, 7002–7007 (2000) https://doi.org/10.1063/1.481298

View articletitled, An exchange functional for accurate virtual orbital energies

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On the triplet–singlet energy gap of acetylene

Hung Thanh Le; Michaela Flock; Minh Tho Nguyen

J. Chem. Phys. 112, 7008–7010 (2000) https://doi.org/10.1063/1.481299

View articletitled, On the triplet–singlet energy gap of acetylene

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Guided ion beam studies of electron and isotope transfer in ${}^{14}N^{+} +^{15} N_{2}$ collisions

J. Glosik; A. Luca; S. Mark; D. Gerlich

J. Chem. Phys. 112, 7011–7021 (2000) https://doi.org/10.1063/1.481322

View articletitled, Guided ion beam studies of electron and isotope transfer in <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi mathvariant="normal">N</mi><mtext></mtext><mi mathvariant="normal">+</mi><mprescripts></mprescripts><mtext></mtext><mi mathvariant="normal">14</mi></mmultiscripts><msup xmlns=""><mi mathvariant="normal">+</mi><mrow><mi mathvariant="normal">15</mi></mrow></msup><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math></span> collisions

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Weak bond stretching for three orientations of Ar–HF at $v_{HF} =3$

Cheng-Chi Chuang; Kelly J. Higgins; Henry C. Fu; William Klemperer

J. Chem. Phys. 112, 7022–7031 (2000) https://doi.org/10.1063/1.481300

View articletitled, Weak bond stretching for three orientations of Ar–HF at <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>v</mi><mrow><mi mathvariant="normal">HF</mi></mrow></msub><mtext xmlns="">=3</mtext></math></span>

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Theory for the nonadiabatic multichannel fragmentation of the ${Na}_{3}^{+}$ cluster ion following collision with a He atom

D. Babikov; E. A. Gislason; M. Sizun; F. Aguillon; V. Sidis

J. Chem. Phys. 112, 7032–7041 (2000) https://doi.org/10.1063/1.481301

View articletitled, Theory for the nonadiabatic multichannel fragmentation of the <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Na</mi><mrow><mn>3</mn></mrow><mrow><mi>+</mi></mrow></msubsup></math></span> cluster ion following collision with a He atom

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Theoretical calculation of transition probability for N atom and ions

Nengwu Zheng; Tao Wang; Ruyi Yang; Yonggang Wu

J. Chem. Phys. 112, 7042–7056 (2000) https://doi.org/10.1063/1.481323

View articletitled, Theoretical calculation of transition probability for N atom and ions

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Vibrational excitation of carbon oxysulfide molecules by positron and electron impacts

M. K. Kawada; O. Sueoka; M. Kimura

J. Chem. Phys. 112, 7057–7061 (2000) https://doi.org/10.1063/1.481302

View articletitled, Vibrational excitation of carbon oxysulfide molecules by positron and electron impacts

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Observation of collisional ionization electron spectra of van der Waals clusters with metastable ${He}^{*} {(2}^{3} S)$ atoms: An evidence for autoionization from superexcited Ar clusters

Hideyasu Tanaka; Ryo Maruyama; Yoshihiro Yamakita; Hideo Yamakado; Fuminori Misaizu; Koichi Ohno

J. Chem. Phys. 112, 7062–7067 (2000) https://doi.org/10.1063/1.481303

View articletitled, Observation of collisional ionization electron spectra of van der Waals clusters with metastable <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">He</mi><mrow><mi>*</mi></mrow></msup><msup xmlns=""><mtext>(2 </mtext><mrow><mn>3</mn></mrow></msup><mi xmlns="">S)</mi></math></span> atoms: An evidence for autoionization from superexcited Ar clusters

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The KRb ground electronic state potential up to 10 Å

C. Amiot; J. Vergès

J. Chem. Phys. 112, 7068–7074 (2000) https://doi.org/10.1063/1.481310

View articletitled, The KRb ground electronic state potential up to 10 Å

Supplementary Material

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Exponentially correlated Gaussian functions in variational calculations: Quadrupole moment for the ground state of helium dimer

Jacek Komasa

J. Chem. Phys. 112, 7075–7079 (2000) https://doi.org/10.1063/1.481311

View articletitled, Exponentially correlated Gaussian functions in variational calculations: Quadrupole moment for the ground state of helium dimer

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Predissociation of the ${F(4)}^{1} Σ_{g}^{+}$ state of ${Li}_{2}$

Stiliana Antonova; Guenadiy Lazarov; Ken Urbanski; A. Marjatta Lyyra; Li Li; Gwang-Hi Jeung; William C. Stwalley

J. Chem. Phys. 112, 7080–7088 (2000) https://doi.org/10.1063/1.481335

View articletitled, Predissociation of the <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mtext>F(4) </mtext><mrow><mn>1</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>+</mi></mrow></msubsup></math></span> state of <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Li</mi><mrow><mn>2</mn></mrow></msub></math></span>

Supplementary Material

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Infrared spectra and theoretical studies of the $C_{2} O_{3}^{-}$ anion isolated in solid argon

Mingfei Zhou; Luning Zhang; Mohua Chen; Qizong Qin

J. Chem. Phys. 112, 7089–7094 (2000) https://doi.org/10.1063/1.481304

View articletitled, Infrared spectra and theoretical studies of the <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>2</mn></mrow></msub><msubsup xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>3</mn></mrow><mrow><mi>−</mi></mrow></msubsup></math></span> anion isolated in solid argon

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Effect of molecular bending on the photodissociation of OCS

Akihiro Sugita; Michio Mashino; Masahiro Kawasaki; Yutaka Matsumi; Richard Bersohn; Gundula Trott-Kriegeskorte; Karl-Heinz Gericke

J. Chem. Phys. 112, 7095–7101 (2000) https://doi.org/10.1063/1.481324

View articletitled, Effect of molecular bending on the photodissociation of OCS

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The triplet wave function of $C_{60}$ from W-band electron nuclear double resonance spectroscopy

X. L. R. Dauw; G. J. B. van den Berg; D. J. van den Heuvel; O. G. Poluektov; E. J. J. Groenen

J. Chem. Phys. 112, 7102–7110 (2000) https://doi.org/10.1063/1.481305

View articletitled, The triplet wave function of <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mi mathvariant="normal">60</mi></mrow></msub></math></span> from <em>W</em>-band electron nuclear double resonance spectroscopy

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CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION

Ultrafast charge separation and exciplex formation induced by strong interaction between electron donor and acceptor at short distances

Shinichiro Iwai; Shigeo Murata; Ryuzi Katoh; M. Tachiya; Koichi Kikuchi; Yasutake Takahashi

J. Chem. Phys. 112, 7111–7117 (2000) https://doi.org/10.1063/1.481326

View articletitled, Ultrafast charge separation and exciplex formation induced by strong interaction between electron donor and acceptor at short distances

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Density fluctuations and shear viscosity of molecular liquids: Carbon dioxide and nitrogen

Kyunil Rah; Byung Chan Eu

J. Chem. Phys. 112, 7118–7131 (2000) https://doi.org/10.1063/1.481306

View articletitled, Density fluctuations and shear viscosity of molecular liquids: Carbon dioxide and nitrogen

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On the equivalence of continuum and lattice models for fluids

Athanassios Z. Panagiotopoulos

J. Chem. Phys. 112, 7132–7137 (2000) https://doi.org/10.1063/1.481307

View articletitled, On the equivalence of continuum and lattice models for fluids

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Local density augmentation in attractive supercritical solutions: Inhomogeneous fluid approach

S. A. Egorov

J. Chem. Phys. 112, 7138–7146 (2000) https://doi.org/10.1063/1.481308

View articletitled, Local density augmentation in attractive supercritical solutions: Inhomogeneous fluid approach

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The structure of saturated lithium– and potassium–ammonia solutions as studied by using neutron diffraction

Jonathan C. Wasse; Shusaku Hayama; Neal T. Skipper; Chris J. Benmore; Alan K. Soper

J. Chem. Phys. 112, 7147–7151 (2000) https://doi.org/10.1063/1.481280

View articletitled, The structure of saturated lithium– and potassium–ammonia solutions as studied by using neutron diffraction

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Reversible fluorescence quenching: Generalized Stern–Volmer equations on the basis of self-consistent quenching constant relations

Wolfgang Naumann

J. Chem. Phys. 112, 7152–7157 (2000) https://doi.org/10.1063/1.481325

View articletitled, Reversible fluorescence quenching: Generalized Stern–Volmer equations on the basis of self-consistent quenching constant relations

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Polarization transfer dynamics in Lee–Goldburg cross polarization nuclear magnetic resonance experiments on rotating solids

Vladimir Ladizhansky; Shimon Vega

J. Chem. Phys. 112, 7158–7168 (2000) https://doi.org/10.1063/1.481281

View articletitled, Polarization transfer dynamics in Lee–Goldburg cross polarization nuclear magnetic resonance experiments on rotating solids

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The structure and ordering of ices III and V

Colin Lobban; John L. Finney; Werner F. Kuhs

J. Chem. Phys. 112, 7169–7180 (2000) https://doi.org/10.1063/1.481282

View articletitled, The structure and ordering of ices III and V

Supplementary Material

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SURFACES, INTERFACES, AND MATERIALS

Real-space surface crystallography: Experimental stereographic projections from ion scattering

I. L. Bolotin; L. Houssiau; J. W. Rabalais

J. Chem. Phys. 112, 7181–7189 (2000) https://doi.org/10.1063/1.481312

View articletitled, Real-space surface crystallography: Experimental stereographic projections from ion scattering

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Correlation between charge-transfer complex formation and positional disorder in a binary donor–acceptor glass

A. Schreiber; S. J. Zilker; D. Haarer

J. Chem. Phys. 112, 7190–7194 (2000) https://doi.org/10.1063/1.481283

View articletitled, Correlation between charge-transfer complex formation and positional disorder in a binary donor–acceptor glass

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Contact angle hysteresis generated by the residual gravitational field of the Space Shuttle

C. A. Ward; P. Rahimi; M. R. Sasges; D. Stanga

J. Chem. Phys. 112, 7195–7202 (2000) https://doi.org/10.1063/1.481284

View articletitled, Contact angle hysteresis generated by the residual gravitational field of the Space Shuttle

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Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study

Dmitry Bedrov; Grant D. Smith; Thomas D. Sewell

J. Chem. Phys. 112, 7203–7208 (2000) https://doi.org/10.1063/1.481285

View articletitled, Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study

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Temperature programmed desorption studies of OD coadsorbed with $H_{2}$ on Pt(111)

Kyle M. Backstrand; Michael A. Weibel; Robert M. Moision; Thomas J. Curtiss

J. Chem. Phys. 112, 7209–7218 (2000) https://doi.org/10.1063/1.481327

View articletitled, Temperature programmed desorption studies of OD coadsorbed with <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math></span> on Pt(111)

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POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS

Monte Carlo simulation of the motions associated with a single Rouse segment

Y.-H. Lin; Z.-H. Luo

J. Chem. Phys. 112, 7219–7226 (2000) https://doi.org/10.1063/1.481286

View articletitled, Monte Carlo simulation of the motions associated with a single Rouse segment

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Thermodynamics of a model for flexible polyelectrolytes in the binding mean spherical approximation

O. Bernard; L. Blum

J. Chem. Phys. 112, 7227–7237 (2000) https://doi.org/10.1063/1.481287

View articletitled, Thermodynamics of a model for flexible polyelectrolytes in the binding mean spherical approximation

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The rolling transition of a Gaussian chain end-grafted at a penetrable surface

A. M. Skvortsov; L. I. Klushin; J. van Male; F. A. M. Leermakers

J. Chem. Phys. 112, 7238–7246 (2000) https://doi.org/10.1063/1.481313

View articletitled, The rolling transition of a Gaussian chain end-grafted at a penetrable surface

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Solid-state deuterium nuclear magnetic resonance of the methyl dynamics of $poly (α- methylstyrene)$ and polymethylphenylsilane

Robert D. O’Connor; Eric J. Ginsburg; Frank D. Blum

J. Chem. Phys. 112, 7247–7259 (2000) https://doi.org/10.1063/1.481288

View articletitled, Solid-state deuterium nuclear magnetic resonance of the methyl dynamics of <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">poly</mi><mi xmlns="">(α-</mi><mi mathvariant="normal" xmlns="">methylstyrene</mi><mi xmlns="">)</mi></math></span> and polymethylphenylsilane

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Solute molecular dynamics in a mesoscale solvent

Anatoly Malevanets; Raymond Kapral

J. Chem. Phys. 112, 7260–7269 (2000) https://doi.org/10.1063/1.481289

View articletitled, Solute molecular dynamics in a mesoscale solvent

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