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Volume 127, Issue 1

7 July 2007

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

ANNOUNCEMENTS
ARTICLES
LETTERS TO THE EDITOR
- Errata

ANNOUNCEMENTS

Announcement: New Interim Editor Appointed

H. Frederick Dylla

J. Chem. Phys. 127, 010201 (2007) https://doi.org/10.1063/1.2759507

Extract

View articletitled, Announcement: New Interim Editor Appointed

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ARTICLES

Theoretical Methods and Algorithms

Computation and interpretation of molecular Omega intracules

Deborah L. Crittenden; Peter M. W. Gill

J. Chem. Phys. 127, 014101 (2007) https://doi.org/10.1063/1.2746028

Abstract

View articletitled, Computation and interpretation of molecular Omega intracules

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Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction

Attila Tajti; Péter G. Szalay; Jürgen Gauss

J. Chem. Phys. 127, 014102 (2007) https://doi.org/10.1063/1.2744014

Abstract

View articletitled, Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction

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Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions

Sergei Manzhos; Tucker Carrington, Jr.

J. Chem. Phys. 127, 014103 (2007) https://doi.org/10.1063/1.2746846

Abstract

View articletitled, Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions

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Ab initio electron propagators in molecules with strong electron-phonon interaction: II. Electron Green’s function

Yuri Dahnovsky

J. Chem. Phys. 127, 014104 (2007) https://doi.org/10.1063/1.2749511

Abstract

View articletitled, Ab initio electron propagators in molecules with strong electron-phonon interaction: II. Electron Green’s function

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Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods

Sandro Sorella; Michele Casula; Dario Rocca

J. Chem. Phys. 127, 014105 (2007) https://doi.org/10.1063/1.2746035

Abstract

View articletitled, Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods

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New results from the contact theorem for the charge profile for symmetric electrolytes

M. Holovko; J. P. Badiali; D. di Caprio

J. Chem. Phys. 127, 014106 (2007) https://doi.org/10.1063/1.2750336

Abstract

View articletitled, New results from the contact theorem for the charge profile for symmetric electrolytes

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Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

Miguel A. L. Marques; Alberto Castro; Giuliano Malloci; Giacomo Mulas; Silvana Botti

J. Chem. Phys. 127, 014107 (2007) https://doi.org/10.1063/1.2746031

Abstract

View articletitled, Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

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New method for calculating bound states: The $A_{1}$ states of ${Li}_{3}$ on the spin-aligned ${Li}_{3} (1 {}^{4}A^{'})$ potential energy surface

Xuan Li; Daniel A. Brue; Gregory A. Parker

J. Chem. Phys. 127, 014108 (2007) https://doi.org/10.1063/1.2753157

Abstract

View articletitled, New method for calculating bound states: The <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>A</mi><mn>1</mn></msub></math> states of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Li</mi><mn>3</mn></msub></math> on the spin-aligned <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">Li</mi><mn>3</mn></msub><mrow><mo>(</mo><mn>1</mn><mspace width="0.2em"></mspace><mmultiscripts><mi>A</mi><mtext></mtext><mo>′</mo><mprescripts></mprescripts><mtext></mtext><mn>4</mn></mmultiscripts><mo>)</mo></mrow></mrow></math> potential energy surface

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New parametrization method for dissipative particle dynamics

Karl P. Travis; Mark Bankhead; Kevin Good; Scott L. Owens

J. Chem. Phys. 127, 014109 (2007) https://doi.org/10.1063/1.2746325

Abstract

View articletitled, New parametrization method for dissipative particle dynamics

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

Space-time contours to treat intense field-dressed molecular states. I. Theory

Biplab Sarkar; Satrajit Adhikari; Michael Baer

J. Chem. Phys. 127, 014301 (2007) https://doi.org/10.1063/1.2743437

Abstract

View articletitled, Space-time contours to treat intense field-dressed molecular states. I. Theory

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Space-time contours to treat intense field-dressed molecular states. II. Applications

Biplab Sarkar; Satrajit Adhikari; Michael Baer

J. Chem. Phys. 127, 014302 (2007) https://doi.org/10.1063/1.2743438

Abstract

View articletitled, Space-time contours to treat intense field-dressed molecular states. II. Applications

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Ab initio molecular orbital study of ground and low-lying electronic states of CoCN

Tsuneo Hirano; Rei Okuda; Umpei Nagashima; Per Jensen

J. Chem. Phys. 127, 014303 (2007) https://doi.org/10.1063/1.2723110

Abstract

View articletitled, Ab initio molecular orbital study of ground and low-lying electronic states of CoCN

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Production yields of H(D) atoms in the reactions of $N_{2} (A {}^{3}Σ_{u}^{+})$ with $C_{2} H_{2}$ ⁠, $C_{2} H_{4}$ ⁠, and their deuterated variants

Hironobu Umemoto

J. Chem. Phys. 127, 014304 (2007) https://doi.org/10.1063/1.2746851

Abstract

View articletitled, Production yields of H(D) atoms in the reactions of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">N</mi><mn>2</mn></msub><mrow><mo>(</mo><mi>A</mi><mspace width="0.2em"></mspace><mmultiscripts><mi>Σ</mi><mi>u</mi><mo>+</mo><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts><mo>)</mo></mrow></mrow></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub></mrow></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub><msub><mi mathvariant="normal">H</mi><mn>4</mn></msub></mrow></math>⁠, and their deuterated variants

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Dissociative recombination study of $N_{3}^{+}$ ⁠: Cross section and branching fraction measurements

V. Zhaunerchyk; W. D. Geppert; E. Vigren; M. Hamberg; M. Danielsson; M. Larsson; R. D. Thomas; M. Kaminska; F. Österdahl

J. Chem. Phys. 127, 014305 (2007) https://doi.org/10.1063/1.2747601

Abstract

View articletitled, Dissociative recombination study of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">N</mi><mn>3</mn><mo>+</mo></msubsup></math>⁠: Cross section and branching fraction measurements

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In search of definitive signatures of the elusive NCCO radical

Andrew C. Simmonett; Francesco A. Evangelista; Wesley D. Allen; Henry F. Schaefer, III

J. Chem. Phys. 127, 014306 (2007) https://doi.org/10.1063/1.2747241

Abstract

View articletitled, In search of definitive signatures of the elusive NCCO radical

Supplementary Material

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$O H_{3}^{-}$ and $O_{2} H_{5}^{-}$ double Rydberg anions: Predictions and comparisons with $N H_{4}^{-}$ and $N_{2} H_{7}^{-}$

Junia Melin; J. V. Ortiz

J. Chem. Phys. 127, 014307 (2007) https://doi.org/10.1063/1.2741558

Abstract

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$H_{3}^{+}$ as a trap for noble gases - 2: structure and energetics of $X H_{3}^{+}$ complexes from $X = neon$ to xenon

F. Pauzat; Y. Ellinger

J. Chem. Phys. 127, 014308 (2007) https://doi.org/10.1063/1.2746033

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">H</mi><mn>3</mn><mo>+</mo></msubsup></math> as a trap for noble gases - 2: structure and energetics of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">X</mi><msubsup><mi mathvariant="normal">H</mi><mn>3</mn><mo>+</mo></msubsup></mrow></math> complexes from <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">X</mi><mo>=</mo><mtext>neon</mtext></mrow></math> to xenon

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Ground and asymmetric CO-stretch excited state tunneling splittings in the formic acid dimer

I. Matanović; N. Došlić; O. Kühn

J. Chem. Phys. 127, 014309 (2007) https://doi.org/10.1063/1.2748048

Abstract

View articletitled, Ground and asymmetric CO-stretch excited state tunneling splittings in the formic acid dimer

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Photoionization of $C_{4}$ molecular beam: Ab initio calculations

Majdi Hochlaf; Christophe Nicolas; Lionel Poisson

J. Chem. Phys. 127, 014310 (2007) https://doi.org/10.1063/1.2746032

Abstract

View articletitled, Photoionization of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mn>4</mn></msub></math> molecular beam: Ab initio calculations

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Rotationally resolved spectra of jet-cooled VMo

Ramya Nagarajan; Shane M. Sickafoose; Michael D. Morse

J. Chem. Phys. 127, 014311 (2007) https://doi.org/10.1063/1.2747617

Abstract

View articletitled, Rotationally resolved spectra of jet-cooled VMo

Supplementary Material

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Control of wave packets in ${Li}_{2}$ by shaping the pump and probe pulses for a state-selected pump-probe analysis of the ionization continuum

Xingcan Dai; Stephen R. Leone

J. Chem. Phys. 127, 014312 (2007) https://doi.org/10.1063/1.2745793

Abstract

View articletitled, Control of wave packets in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Li</mi><mn>2</mn></msub></math> by shaping the pump and probe pulses for a state-selected pump-probe analysis of the ionization continuum

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High resolution infrared spectra of the linear carbon cluster $C_{7}$ ⁠: The $ν_{4}$ stretching fundamental band and associated hot bands

P. Neubauer-Guenther; T. F. Giesen; S. Schlemmer; K. M. T. Yamada

J. Chem. Phys. 127, 014313 (2007) https://doi.org/10.1063/1.2749520

Abstract

View articletitled, High resolution infrared spectra of the linear carbon cluster <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mn>7</mn></msub></math>⁠: The <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>ν</mi><mn>4</mn></msub></math> stretching fundamental band and associated hot bands

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Fluxional and aromatic behavior in small magic silicon clusters: A full ab initio study of ${Si}_{n}$ ⁠, ${Si}_{n}^{1 -}$ ⁠, ${Si}_{n}^{2 -}$ ⁠, and ${Si}_{n}^{1 +}$ ⁠, $n = 6$ ⁠, 10 clusters

Aristides D. Zdetsis

J. Chem. Phys. 127, 014314 (2007) https://doi.org/10.1063/1.2746030

Abstract

View articletitled, Fluxional and aromatic behavior in small magic silicon clusters: A full ab initio study of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Si</mi><mi>n</mi></msub></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Si</mi><mi>n</mi><mrow><mn>1</mn><mo>−</mo></mrow></msubsup></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Si</mi><mi>n</mi><mrow><mn>2</mn><mo>−</mo></mrow></msubsup></math>⁠, and <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Si</mi><mi>n</mi><mrow><mn>1</mn><mo>+</mo></mrow></msubsup></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>n</mi><mo>=</mo><mn>6</mn></mrow></math>⁠, 10 clusters

Supplementary Material

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

Molecular dynamics simulations of local field factors

Qiong Zhang; Yaoquan Tu; He Tian; Hans Ågren

J. Chem. Phys. 127, 014501 (2007) https://doi.org/10.1063/1.2743970

Abstract

View articletitled, Molecular dynamics simulations of local field factors

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Thermal diffusion measurements and simulations of binary mixtures of spherical molecules

Pavel Polyakov; Meimei Zhang; Florian Müller-Plathe; Simone Wiegand

J. Chem. Phys. 127, 014502 (2007) https://doi.org/10.1063/1.2746327

Abstract

View articletitled, Thermal diffusion measurements and simulations of binary mixtures of spherical molecules

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Statistical mechanical theory for steady state systems. VII. Nonlinear theory

Phil Attard

J. Chem. Phys. 127, 014503 (2007) https://doi.org/10.1063/1.2745300

Abstract

View articletitled, Statistical mechanical theory for steady state systems. VII. Nonlinear theory

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Mobility of electrons in supercritical krypton: Role of density fluctuations

Masaru Nishikawa; Richard A. Holroyd; Jack M. Preses

J. Chem. Phys. 127, 014504 (2007) https://doi.org/10.1063/1.2746870

Abstract

View articletitled, Mobility of electrons in supercritical krypton: Role of density fluctuations

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Surfaces, Interfaces, and Materials

Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces

Jaydeep P. Bardhan; Michael D. Altman; David J. Willis; Shaun M. Lippow; Bruce Tidor; Jacob K. White

J. Chem. Phys. 127, 014701 (2007) https://doi.org/10.1063/1.2743423

Abstract

View articletitled, Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces

Supplementary Material

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Spin blockade in the conduction of colloidal CdSe nanocrystal films

Philippe Guyot-Sionnest; Dong Yu; Pei-hsun Jiang; Woowon Kang

J. Chem. Phys. 127, 014702 (2007) https://doi.org/10.1063/1.2748765

Abstract

View articletitled, Spin blockade in the conduction of colloidal CdSe nanocrystal films

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Effect of pattern topology on the self-cleaning properties of textured surfaces

Xueyun Zhang; B. Kong; O. K. C. Tsui; X. Yang; Y. Mi; C. M. Chan; B. Xu

J. Chem. Phys. 127, 014703 (2007) https://doi.org/10.1063/1.2748383

Abstract

View articletitled, Effect of pattern topology on the self-cleaning properties of textured surfaces

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Kinetic Monte Carlo simulations of the interaction of oxygen with Pt(111)

Christian Sendner; Axel Groß

J. Chem. Phys. 127, 014704 (2007) https://doi.org/10.1063/1.2748379

Abstract

View articletitled, Kinetic Monte Carlo simulations of the interaction of oxygen with Pt(111)

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Representing molecule-surface interactions with symmetry-adapted neural networks

Jörg Behler; Sönke Lorenz; Karsten Reuter

J. Chem. Phys. 127, 014705 (2007) https://doi.org/10.1063/1.2746232

Abstract

View articletitled, Representing molecule-surface interactions with symmetry-adapted neural networks

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Polymers and Complex Systems

Structure factor and thermodynamics of rigid dendrimers in solution

L. Harnau; S. Rosenfeldt; M. Ballauff

J. Chem. Phys. 127, 014901 (2007) https://doi.org/10.1063/1.2750339

Abstract

View articletitled, Structure factor and thermodynamics of rigid dendrimers in solution

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Polymers in an external periodic field: The effect of the excluded volume interactions

A. I. Chervanyov; G. Heinrich

J. Chem. Phys. 127, 014902 (2007) https://doi.org/10.1063/1.2747597

Abstract

View articletitled, Polymers in an external periodic field: The effect of the excluded volume interactions

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Visualizing the dynamics of complex spatial networks in structured fluids

S. Scherdel; H. G. Schoberth; R. Magerle

J. Chem. Phys. 127, 014903 (2007) https://doi.org/10.1063/1.2747598

Abstract

View articletitled, Visualizing the dynamics of complex spatial networks in structured fluids

Supplementary Material

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Grazing incident small angle x-ray scattering study of polymer thin films with embedded ordered nanometer cells

Hideaki Yokoyama; Cedric Dutriez; Lei Li; Taichi Nemoto; Kenji Sugiyama; Sono Sasaki; Hiroyasu Masunaga; Masaki Takata; Hiroshi Okuda

J. Chem. Phys. 127, 014904 (2007) https://doi.org/10.1063/1.2749724

Abstract

View articletitled, Grazing incident small angle x-ray scattering study of polymer thin films with embedded ordered nanometer cells

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Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements

E. Tombari; C. Ziparo; G. Salvetti; G. P. Johari

J. Chem. Phys. 127, 014905 (2007) https://doi.org/10.1063/1.2747596

Abstract

View articletitled, Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements

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Biological Molecules, Biopolymers, and Biological Systems

Preferred conformation of the glycosidic linkage of methyl- $β$ -mannose

Orkid Coskuner

J. Chem. Phys. 127, 015101 (2007) https://doi.org/10.1063/1.2747238

Abstract

View articletitled, Preferred conformation of the glycosidic linkage of methyl-<math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">β</mi></math>-mannose

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Langevin dynamics simulations of ds-DNA translocation through synthetic nanopores

Christopher Forrey; M. Muthukumar

J. Chem. Phys. 127, 015102 (2007) https://doi.org/10.1063/1.2746246

Abstract

View articletitled, Langevin dynamics simulations of ds-DNA translocation through synthetic nanopores

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LETTERS TO THE EDITOR

Errata

Erratum: “Single-molecule photon emission statistics of driven three-level systems” [J. Chem. Phys. 126, 104303 (2007)]

Yonggang Peng; Yujun Zheng; Frank L. H. Brown

J. Chem. Phys. 127, 019901 (2007) https://doi.org/10.1063/1.2748052

Extract

View articletitled, Erratum: “Single-molecule photon emission statistics of driven three-level systems” [J. Chem. Phys. 126, 104303 (2007)]

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ANNOUNCEMENTS

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 and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

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