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Volume 111, Issue 23

15 December 1999

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
LETTERS TO THE EDITOR
- Notes
- Comments

COMMUNICATIONS

Thermodynamic fragility and kinetic fragility in supercooling liquids: A missing link in molecular liquids

K. L. Ngai; Osamu Yamamuro

J. Chem. Phys. 111, 10403–10406 (1999) https://doi.org/10.1063/1.480394

View articletitled, Thermodynamic fragility and kinetic fragility in supercooling liquids: A missing link in molecular liquids

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Nonclassical polarization effects in fluorescence emission spectra from microdroplets

S. Arnold; N. L. Goddard; S. C. Hill

J. Chem. Phys. 111, 10407–10410 (1999) https://doi.org/10.1063/1.480393

View articletitled, Nonclassical polarization effects in fluorescence emission spectra from microdroplets

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Effect of beam energy and surface temperature on the dissociative adsorption of $H_{2}$ on Si(001)

M. Dürr; M. B. Raschke; U. Höfer

J. Chem. Phys. 111, 10411–10414 (1999) https://doi.org/10.1063/1.480395

View articletitled, Effect of beam energy and surface temperature on the dissociative adsorption 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">H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math></span> on Si(001)

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Observing the symmetry breaking in the angular distributions of oriented photofragments using velocity mapping

T. Peter Rakitzis; Peter C. Samartzis; Theofanis N. Kitsopoulos

J. Chem. Phys. 111, 10415–10417 (1999) https://doi.org/10.1063/1.480396

View articletitled, Observing the symmetry breaking in the angular distributions of oriented photofragments using velocity mapping

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THEORETICAL METHODS AND ALGORITHMS

Comparison of numerical methods for the calculation of cold atom collisions

G. H. Rawitscher; B. D. Esry; E. Tiesinga; J. P. Burke, Jr.; I. Koltracht

J. Chem. Phys. 111, 10418–10426 (1999) https://doi.org/10.1063/1.480431

View articletitled, Comparison of numerical methods for the calculation of cold atom collisions

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Choosing a good representation of the quantum state wave functions for semiclassical surface hopping calculations

Michael F. Herman

J. Chem. Phys. 111, 10427–10435 (1999) https://doi.org/10.1063/1.480397

View articletitled, Choosing a good representation of the quantum state wave functions for semiclassical surface hopping calculations

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Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. II

Frank Rakowitz; Christel M. Marian; Luis Seijo

J. Chem. Phys. 111, 10436–10443 (1999) https://doi.org/10.1063/1.480398

View articletitled, Spin-free relativistic no-pair <em>ab initio</em> core model potentials and valence basis sets for the transition metal elements Sc to Hg. II

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Localized-density-matrix, segment-molecular-orbitals and poly $(p- phenylenevinylene)$ aggregates

Satoshi Yokojima; XiuJun Wang; DongHao Zhou; GuanHua Chen

J. Chem. Phys. 111, 10444–10451 (1999) https://doi.org/10.1063/1.480432

View articletitled, Localized-density-matrix, segment-molecular-orbitals and poly<span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(p-</mi><mi mathvariant="normal" xmlns="">phenylenevinylene</mi><mi xmlns="">)</mi></math></span> aggregates

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

Theoretical investigation of Jahn–Teller and pseudo-Jahn–Teller coupling effects on the photoelectron spectrum of allene

S. Mahapatra; L. S. Cederbaum; H. Köppel

J. Chem. Phys. 111, 10452–10463 (1999) https://doi.org/10.1063/1.480435

View articletitled, Theoretical investigation of Jahn–Teller and pseudo-Jahn–Teller coupling effects on the photoelectron spectrum of allene

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Infrared spectra of hydrogen-bonded ion–radical complexes: $I^{-} {⋅HCH}_{2}$ and ${Br}^{-} ⋅HCHBr$

Steen B. Nielsen; Patrick Ayotte; Jude A. Kelley; Gary H. Weddle; Mark A. Johnson

J. Chem. Phys. 111, 10464–10468 (1999) https://doi.org/10.1063/1.480392

View articletitled, Infrared spectra of hydrogen-bonded ion–radical complexes: <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">I</mi><mrow><mi mathvariant="normal">−</mi></mrow></msup><msub xmlns=""><mi mathvariant="normal">⋅HCH</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math></span> and <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">Br</mi><mrow><mi mathvariant="normal">−</mi></mrow></msup><mi mathvariant="normal" xmlns="">⋅HCHBr</mi></math></span>

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On the deconvolution of the temporal width of laser pulses from pump–probe signals

Niels E. Henriksen; Volker Engel

J. Chem. Phys. 111, 10469–10475 (1999) https://doi.org/10.1063/1.480399

View articletitled, On the deconvolution of the temporal width of laser pulses from pump–probe signals

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Microwave and millimeter wave study of Ortho- $N_{2}$ states of ${CO–N}_{2}$

Yunjie Xu; Wolfgang Jäger; L. A. Surin; I. Pak; L. A. Panfilov; G. Winnewisser

J. Chem. Phys. 111, 10476–10483 (1999) https://doi.org/10.1063/1.480400

View articletitled, Microwave and millimeter wave study of Ortho-<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">N</mi><mrow><mn>2</mn></mrow></msub></math></span> states 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">CO–N</mi><mrow><mn>2</mn></mrow></msub></math></span>

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Ab initio calculations on the ground and excited states of BeOH and MgOH

Giannoula Theodorakopoulos; Ioannis D. Petsalakis; Ian P. Hamilton

J. Chem. Phys. 111, 10484–10490 (1999) https://doi.org/10.1063/1.480401

View articletitled, <em>Ab initio</em> calculations on the ground and excited states of BeOH and MgOH

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Anion photoelectron spectroscopy of $B_{3} N^{-}$

Knut R. Asmis; Travis R. Taylor; Daniel M. Neumark

J. Chem. Phys. 111, 10491–10500 (1999) https://doi.org/10.1063/1.480402

View articletitled, Anion photoelectron spectroscopy 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">B</mi><mrow><mi mathvariant="normal">3</mi></mrow></msub><msup xmlns=""><mi mathvariant="normal">N</mi><mrow><mi mathvariant="normal">−</mi></mrow></msup></math></span>

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Further dynamical studies of the dissociation and elimination reactions of methyl nitrite

Emilio Martı́nez-Núñez; Saulo A. Vázquez

J. Chem. Phys. 111, 10501–10510 (1999) https://doi.org/10.1063/1.480403

View articletitled, Further dynamical studies of the dissociation and elimination reactions of methyl nitrite

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Rotational spectrum, structure, and modeling of the ${HCCH–(OCS)}_{2}$ trimer: Observation of a polar OCS dimer fragment

Sean A. Peebles; Robert L. Kuczkowski

J. Chem. Phys. 111, 10511–10519 (1999) https://doi.org/10.1063/1.480404

View articletitled, Rotational spectrum, structure, and modeling 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">HCCH–(OCS)</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math></span> trimer: Observation of a polar OCS dimer fragment

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Ground state potential energy curves for ${He}_{2},$ ${Ne}_{2},$ ${Ar}_{2},$ $He–Ne,$ $He–Ar,$ and $Ne–Ar:$ A coupled-cluster study

Sławomir M. Cybulski; Rafał R. Toczyłowski

J. Chem. Phys. 111, 10520–10528 (1999) https://doi.org/10.1063/1.480430

View articletitled, Ground state potential energy curves for <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">He</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math></span> <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">Ne</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math></span> <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">Ar</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math></span> <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">He–Ne</mi><mi xmlns="">,</mi></math></span> <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">He–Ar</mi><mi xmlns="">,</mi></math></span> and <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Ne–Ar:</mi></math></span> A coupled-cluster study

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Theoretical study of the non-Arrhenius temperature dependence of thermal rate constants for the $H + H_{2} S \to H_{2} + SH$ reaction

Yuzuru Kurosaki; Toshiyuki Takayanagi

J. Chem. Phys. 111, 10529–10536 (1999) https://doi.org/10.1063/1.480406

View articletitled, Theoretical study of the non-Arrhenius temperature dependence of thermal rate constants for the <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">H</mi><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">S</mi><mi xmlns="">→</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">SH</mi></math></span> reaction

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Ab initio near edge soft x-ray absorption fine structure (AI-NEXAFS) spectrum of ethylene

G. Nicolas; F. X. Gadea

J. Chem. Phys. 111, 10537–10549 (1999) https://doi.org/10.1063/1.480436

View articletitled, <em>Ab initio</em> near edge soft x-ray absorption fine structure (AI-NEXAFS) spectrum of ethylene

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Calculations on the Jahn–Teller configurations of the benzene cation

Klaus Muller-Dethlefs; J. Barrie Peel

J. Chem. Phys. 111, 10550–10554 (1999) https://doi.org/10.1063/1.480407

View articletitled, Calculations on the Jahn–Teller configurations of the benzene cation

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Binding energy, structure, and annihilation properties of the positron-LiH molecule complex, studied with explicitly correlated Gaussian functions

Krzysztof Strasburger

J. Chem. Phys. 111, 10555–10558 (1999) https://doi.org/10.1063/1.480408

View articletitled, Binding energy, structure, and annihilation properties of the positron-LiH molecule complex, studied with explicitly correlated Gaussian functions

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Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion

David C. Clary; David M. Benoit

J. Chem. Phys. 111, 10559–10565 (1999) https://doi.org/10.1063/1.480409

View articletitled, Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion

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Femtosecond photoelectron spectroscopy of $I_{2}^{-} (Ar)_{n}$ clusters $(n=6,9,12,16,20)$

B. Jefferys Greenblatt; Martin T. Zanni; Daniel M. Neumark

J. Chem. Phys. 111, 10566–10577 (1999) https://doi.org/10.1063/1.480433

View articletitled, Femtosecond photoelectron spectroscopy of <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">I</mi><mrow><mn>2</mn></mrow><mrow><mi>−</mi></mrow></msubsup><mi xmlns="">(</mi><mi mathvariant="normal" xmlns="">Ar</mi><msub xmlns=""><mi>)</mi><mrow><mi>n</mi></mrow></msub></math></span> clusters <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=6,9,12,16,20)</mtext></math></span>

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Rotational state-to-state energy transfer of ${NH}_{2} {(Ã}^{2} A_{1})$ in beam-gas condition

Feng Dong; Xuechu Li; Min Zhang; Xiuyan Wang; Nanquan Lou

J. Chem. Phys. 111, 10578–10586 (1999) https://doi.org/10.1063/1.480410

View articletitled, Rotational state-to-state energy transfer 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">NH</mi><mrow><mn>2</mn></mrow></msub><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></span> in beam-gas condition

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Theoretical description of the vibrational echo spectroscopy by time-resolved infrared–infrared–visible difference-frequency generation

Minhaeng Cho

J. Chem. Phys. 111, 10587–10594 (1999) https://doi.org/10.1063/1.480411

View articletitled, Theoretical description of the vibrational echo spectroscopy by time-resolved infrared–infrared–visible difference-frequency generation

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Vibrationally resolved threshold photoelectron–photoion coincidence spectra of KrXe

Hiroshi Yoshii; Tomoaki Tanaka; Yumio Morioka; Tatsuji Hayaishi; Kenji Ito

J. Chem. Phys. 111, 10595–10601 (1999) https://doi.org/10.1063/1.480412

View articletitled, Vibrationally resolved threshold photoelectron–photoion coincidence spectra of KrXe

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

A patching model for surface tension of spherical droplet and Tolman length. II

T. V. Bykov; X. C. Zeng

J. Chem. Phys. 111, 10602–10610 (1999) https://doi.org/10.1063/1.480434

View articletitled, A patching model for surface tension of spherical droplet and Tolman length. II

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A two-dimensional deuterium nuclear magnetic resonance study of molecular reorientation in sugar/water glasses

Andrew M. Wachner; Kenneth R. Jeffrey

J. Chem. Phys. 111, 10611–10616 (1999) https://doi.org/10.1063/1.480413

View articletitled, A two-dimensional deuterium nuclear magnetic resonance study of molecular reorientation in sugar/water glasses

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High-pressure Brillouin study of solid HBr at pressures up to 7 GPa

H. Shimizu; M. Kanazawa; T. Kume; S. Sasaki

J. Chem. Phys. 111, 10617–10621 (1999) https://doi.org/10.1063/1.480414

View articletitled, High-pressure Brillouin study of solid HBr at pressures up to 7 GPa

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A combined instantaneous normal mode and time correlation function description of the infrared vibrational spectrum of ambient water

Heather Ahlborn; Xingdong Ji; Brian Space; Preston B. Moore

J. Chem. Phys. 111, 10622–10632 (1999) https://doi.org/10.1063/1.480415

View articletitled, A combined instantaneous normal mode and time correlation function description of the infrared vibrational spectrum of ambient water

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Influence of the dispersivity of charge transport on the holographic properties of organic photorefractive materials

T. Jakob; S. Schloter; U. Hofmann; M. Grasruck; A. Schreiber; D. Haarer

J. Chem. Phys. 111, 10633–10639 (1999) https://doi.org/10.1063/1.480416

View articletitled, Influence of the dispersivity of charge transport on the holographic properties of organic photorefractive materials

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SURFACES, INTERFACES, AND MATERIALS

Multicomponent semiconductor material discovery guided by a generalized correlated function expansion

Herschel Rabitz; Kyurhee Shim

J. Chem. Phys. 111, 10640–10651 (1999) https://doi.org/10.1063/1.480417

View articletitled, Multicomponent semiconductor material discovery guided by a generalized correlated function expansion

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Resonant ion stimulated desorption of $O^{+}$ and $H^{+}$ ⁠: A probe of interactions of oxygen and hydrogen with ${TiO}_{2} (110)$

Ryutaro Souda

J. Chem. Phys. 111, 10652–10658 (1999) https://doi.org/10.1063/1.480418

View articletitled, Resonant ion stimulated desorption of <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">O</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math></span> and <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">H</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math>⁠</span>: A probe of interactions of oxygen and hydrogen 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">TiO</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mtext xmlns="">(110)</mtext></math></span>

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Experimental determination of the thermal accommodation and condensation coefficients of water

Raymond A. Shaw; Dennis Lamb

J. Chem. Phys. 111, 10659–10663 (1999) https://doi.org/10.1063/1.480419

View articletitled, Experimental determination of the thermal accommodation and condensation coefficients of water

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Elastic sheet method for identifying atoms in molecules

Blas P. Uberuaga; Enrique R. Batista; Hannes Jónsson

J. Chem. Phys. 111, 10664–10669 (1999) https://doi.org/10.1063/1.480420

View articletitled, Elastic sheet method for identifying atoms in molecules

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Molecular beam study of the adsorption and desorption of hydrogen sulfide on Au{100}

V. Bondzie; St. J. Dixon-Warren; Y. Yu

J. Chem. Phys. 111, 10670–10680 (1999) https://doi.org/10.1063/1.480421

View articletitled, Molecular beam study of the adsorption and desorption of hydrogen sulfide on Au{100}

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POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS

Transient instability upon temperature quench in weakly ordered block copolymers

Shuyan Qi; Zhen-Gang Wang

J. Chem. Phys. 111, 10681–10688 (1999) https://doi.org/10.1063/1.480422

View articletitled, Transient instability upon temperature quench in weakly ordered block copolymers

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Thermodynamics of finite magnetic two-isomer systems

Peter Borrmann; Heinrich Stamerjohanns; Eberhard R. Hilf; Philippe Jund; Seong Gon Kim; David Tománek

J. Chem. Phys. 111, 10689–10693 (1999) https://doi.org/10.1063/1.480423

View articletitled, Thermodynamics of finite magnetic two-isomer systems

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The effects of bead–bead repulsion on the spacial and time correlation functions of model polymer solutions: Mesoscale simulations

C. Xiao; D. M. Heyes

J. Chem. Phys. 111, 10694–10705 (1999) https://doi.org/10.1063/1.480424

View articletitled, The effects of bead–bead repulsion on the spacial and time correlation functions of model polymer solutions: Mesoscale simulations

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Multivalent ion–DNA interaction: Neutron scattering estimates of polyamine distribution

S. S. Zakharova; S. U. Egelhaaf; L. B. Bhuiyan; C. W. Outhwaite; D. Bratko; J. R. C. van der Maarel

J. Chem. Phys. 111, 10706–10716 (1999) https://doi.org/10.1063/1.480425

View articletitled, Multivalent ion–DNA interaction: Neutron scattering estimates of polyamine distribution

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A numerical model for simulating mechanical behavior of flexible fibers

Zemin Ning; John R. Melrose

J. Chem. Phys. 111, 10717–10726 (1999) https://doi.org/10.1063/1.480426

View articletitled, A numerical model for simulating mechanical behavior of flexible fibers

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LETTERS TO THE EDITOR

Notes

Calculated and experimental rotational constants of ${(H}_{2} {O)}_{3} :$ Effects of intermolecular torsional and symmetric stretching excitations

Dubravko Sabo; Zlatko Bačić; Stephan Graf; Samuel Leutwyler

J. Chem. Phys. 111, 10727–10729 (1999) https://doi.org/10.1063/1.480427

View articletitled, Calculated and experimental rotational constants 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">(H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><msub xmlns=""><mi mathvariant="normal">O)</mi><mrow><mi mathvariant="normal">3</mi></mrow></msub><mi xmlns="">:</mi></math></span> Effects of intermolecular torsional and symmetric stretching excitations

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Comments

Comment on “Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planar Couette flows” [J. Chem. Phys. 107, 2589 (1997)]

B. D. Todd; Denis J. Evans; Karl P. Travis; Peter J. Daivis

J. Chem. Phys. 111, 10730–10731 (1999) https://doi.org/10.1063/1.480428

View articletitled, Comment on “Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planar Couette flows” [J. Chem. Phys. <strong>107</strong>, 2589 (1997)]

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Response to “Comment on ‘Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planar Couette flows’ ” [J. Chem. Phys. 111, 10730 (1999)]

Rajesh Khare; Juan de Pablo; Arun Yethiraj

J. Chem. Phys. 111, 10732–10733 (1999) https://doi.org/10.1063/1.480429

View articletitled, Response to “Comment on ‘Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planar Couette flows’ ” [J. Chem. Phys. <strong>111</strong>, 10730 (1999)]

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