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Volume 124, Issue 24

28 June 2006

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

COMMUNICATIONS

Infrared intensity in small ammonia and water clusters

Mikhail N. Slipchenko; Kirill E. Kuyanov; Boris G. Sartakov; Andrey F. Vilesov

J. Chem. Phys. 124, 241101 (2006) https://doi.org/10.1063/1.2216712

Abstract

View articletitled, Infrared intensity in small ammonia and water clusters

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Direct observation of the transition state of ultrafast electron transfer reaction of a radiosensitizing drug bromodeoxyuridine

C.-R. Wang; A. Hu; Q.-B. Lu

J. Chem. Phys. 124, 241102 (2006) https://doi.org/10.1063/1.2217014

Abstract

View articletitled, Direct observation of the transition state of ultrafast electron transfer reaction of a radiosensitizing drug bromodeoxyuridine

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Complete infrared spectroscopic characterization of phenol-borane-trimethylamine dihydrogen-bonded complex in the gas phase

G. Naresh Patwari; Asuka Fujii; Naohiko Mikami

J. Chem. Phys. 124, 241103 (2006) https://doi.org/10.1063/1.2212937

Abstract

View articletitled, Complete infrared spectroscopic characterization of phenol-borane-trimethylamine dihydrogen-bonded complex in the gas phase

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Adsorption of colloidal particles to curved interfaces

S. Komura; Y. Hirose; Y. Nonomura

J. Chem. Phys. 124, 241104 (2006) https://doi.org/10.1063/1.2216697

Abstract

View articletitled, Adsorption of colloidal particles to curved interfaces

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Observing the stereodynamics of chemical reactions using randomly oriented molecular beams

Magnus Gustafsson; Rex T. Skodje; Jianyang Zhang; Dongxu Dai; Steven A. Harich; Xiuyan Wang; Xueming Yang

J. Chem. Phys. 124, 241105 (2006) https://doi.org/10.1063/1.2217015

Abstract

View articletitled, Observing the stereodynamics of chemical reactions using randomly oriented molecular beams

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The heat of formation of chlorine-isocyanate and the relative stability of isoelectronic molecules: An experimental and theoretical study

Yuanyuan Ji; Petia Bobadova-Parvanova; Chris Larson; Peter C. Samartzis; Keiji Morokuma; Jim Jr-Min Lin; Tao-Tsung Ching; Chanchal Chaudhuri; Shih-Huang Lee; Alec M. Wodtke

J. Chem. Phys. 124, 241106 (2006) https://doi.org/10.1063/1.2210934

Abstract

View articletitled, The heat of formation of chlorine-isocyanate and the relative stability of isoelectronic molecules: An experimental and theoretical study

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ARTICLES

Theoretical Methods and Algorithms

Comparison of overlap-based models for approximating the exchange-repulsion energy

Pär Söderhjelm; Gunnar Karlström; Ulf Ryde

J. Chem. Phys. 124, 244101 (2006) https://doi.org/10.1063/1.2206182

Abstract

View articletitled, Comparison of overlap-based models for approximating the exchange-repulsion energy

Supplementary Material

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Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

Soo Young Kim; Sharon Hammes-Schiffer

J. Chem. Phys. 124, 244102 (2006) https://doi.org/10.1063/1.2206175

Abstract

View articletitled, Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

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On the characterization of three state conical intersections using a group homomorphism approach: Mapping the full $N - 5$ dimensional seam space

Michael S. Schuurman; David R. Yarkony

J. Chem. Phys. 124, 244103 (2006) https://doi.org/10.1063/1.2206185

Abstract

View articletitled, On the characterization of three state conical intersections using a group homomorphism approach: Mapping the full <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>N</mi><mo>−</mo><mn>5</mn></mrow></math> dimensional seam space

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The effects of geometry on the hyperpolarizability

Mark G. Kuzyk; David S. Watkins

J. Chem. Phys. 124, 244104 (2006) https://doi.org/10.1063/1.2205859

Abstract

View articletitled, The effects of geometry on the hyperpolarizability

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

Infrared absorption of $C H_{3} S O_{2}$ detected with time-resolved Fourier-transform spectroscopy

Li-Kang Chu; Yuan-Pern Lee

J. Chem. Phys. 124, 244301 (2006) https://doi.org/10.1063/1.2211610

Abstract

View articletitled, Infrared absorption of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">C</mi><msub><mi mathvariant="normal">H</mi><mn>3</mn></msub><mi mathvariant="normal">S</mi><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub></mrow></math> detected with time-resolved Fourier-transform spectroscopy

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Rotationally resolved $S_{1} \leftarrow S_{}$ electronic spectra of fluorene, carbazole, and dibenzofuran: Evidence for Herzberg-Teller coupling with the $S_{2}$ state

John T. Yi; Leonardo Alvarez-Valtierra; David W. Pratt

J. Chem. Phys. 124, 244302 (2006) https://doi.org/10.1063/1.2206782

Abstract

View articletitled, Rotationally resolved <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi>S</mi><mn>1</mn></msub><mo>←</mo><msub><mi>S</mi><mn></mn></msub></mrow></math> electronic spectra of fluorene, carbazole, and dibenzofuran: Evidence for Herzberg-Teller coupling with the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>S</mi><mn>2</mn></msub></math> state

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Vibrational predissociation of $H_{5}^{+}$

Vladimír Špirko; Takayoshi Amano; Wolfgang P. Kraemer

J. Chem. Phys. 124, 244303 (2006) https://doi.org/10.1063/1.2207612

Abstract

View articletitled, Vibrational predissociation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">H</mi><mn>5</mn><mo>+</mo></msubsup></math>

Supplementary Material

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Nuclear electric quadrupole moments of Rb from the hyperfine spectrum of RbF

J. Cederberg; E. Frodermann; H. Tollerud; K. Huber; M. Bongard; J. Randolph; D. Nitz

J. Chem. Phys. 124, 244304 (2006) https://doi.org/10.1063/1.2212414

Abstract

View articletitled, Nuclear electric quadrupole moments of Rb from the hyperfine spectrum of RbF

Supplementary Material

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Hyperfine spectrum of RbCl

J. Cederberg; S. Fortman; B. Porter; M. Etten; M. Feig; M. Bongard; L. Langer

J. Chem. Phys. 124, 244305 (2006) https://doi.org/10.1063/1.2212413

Abstract

View articletitled, Hyperfine spectrum of RbCl

Supplementary Material

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State-to-state correlated study of $C D_{3} I$ photodissociation at 266 and $304 nm$

Guosheng Li; Hyun Jin Hwang

J. Chem. Phys. 124, 244306 (2006) https://doi.org/10.1063/1.2212938

Abstract

View articletitled, State-to-state correlated study of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">C</mi><msub><mi mathvariant="normal">D</mi><mn>3</mn></msub><mi mathvariant="normal">I</mi></mrow></math> photodissociation at 266 and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>304</mn><mspace width="0.3em"></mspace><mi>nm</mi></mrow></math>

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Semiclassical nonadiabatic dynamics based on quantum trajectories for the $O ({}^{3}P, {}^{1}D) + H_{2}$ system

Sophya Garashchuk; Vitaly A. Rassolov; George C. Schatz

J. Chem. Phys. 124, 244307 (2006) https://doi.org/10.1063/1.2208615

Abstract

View articletitled, Semiclassical nonadiabatic dynamics based on quantum trajectories for the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">O</mi><mrow><mo>(</mo><mmultiscripts><mi>P</mi><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts><mo>,</mo><mmultiscripts><mi>D</mi><mprescripts></mprescripts><mtext></mtext><mn>1</mn></mmultiscripts><mo>)</mo></mrow><mo>+</mo><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub></mrow></math> system

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Experimental structure determination of silver cluster ions $({Ag}_{n}^{+}, 19 ⩽ n ⩽ 79)$

Martine N. Blom; Detlef Schooss; Jason Stairs; Manfred M. Kappes

J. Chem. Phys. 124, 244308 (2006) https://doi.org/10.1063/1.2208610

Abstract

View articletitled, Experimental structure determination of silver cluster ions <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><msubsup><mi mathvariant="normal">Ag</mi><mi>n</mi><mo>+</mo></msubsup><mo>,</mo><mn>19</mn><mo>⩽</mo><mi>n</mi><mo>⩽</mo><mn>79</mn><mo>)</mo></mrow></math>

Supplementary Material

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Isotopic and internal $C X_{3}$ $(X = D, H)$ rotational motion effects in the $Ba \dots F C X_{3} + h ν \to Ba F + C X_{3}$ intracluster reactions

C. A. Rinaldi; K. Gasmi; S. Skowronek; A. González Ureña

J. Chem. Phys. 124, 244309 (2006) https://doi.org/10.1063/1.2208618

Abstract

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Identifying reactive trajectories using a moving transition state

Thomas Bartsch; T. Uzer; Jeremy M. Moix; Rigoberto Hernandez

J. Chem. Phys. 124, 244310 (2006) https://doi.org/10.1063/1.2206587

Abstract

View articletitled, Identifying reactive trajectories using a moving transition state

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Quantum state tomography of molecular rotation

Anders S. Mouritzen; Klaus Mølmer

J. Chem. Phys. 124, 244311 (2006) https://doi.org/10.1063/1.2208351

Abstract

View articletitled, Quantum state tomography of molecular rotation

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Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives

Olivier Quinet; Benoît Champagne; Vincent Rodriguez

J. Chem. Phys. 124, 244312 (2006) https://doi.org/10.1063/1.2208350

Abstract

View articletitled, Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives

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

Prediction among different spectroscopic properties for aqueous systems

Xiao Zhu; Jia Yao; Haoran Li; Shijun Han

J. Chem. Phys. 124, 244501 (2006) https://doi.org/10.1063/1.2206769

Abstract

View articletitled, Prediction among different spectroscopic properties for aqueous systems

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The methyl C–H blueshift in $N, N$ -dimethylformamide-water mixtures probed by two-dimensional Fourier-transform infrared spectroscopy

Zheng Xu; Haoran Li; Congmin Wang; Haihua Pan; Shijun Han

J. Chem. Phys. 124, 244502 (2006) https://doi.org/10.1063/1.2206177

Abstract

View articletitled, The methyl C–H blueshift in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>N</mi><mo>,</mo><mi>N</mi></mrow></math>-dimethylformamide-water mixtures probed by two-dimensional Fourier-transform infrared spectroscopy

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Coherent spectroscopy in dissipative media: Time-domain studies of channel phase and signal interferometry

S. Ramakrishna; Tamar Seideman

J. Chem. Phys. 124, 244503 (2006) https://doi.org/10.1063/1.2209234

Abstract

View articletitled, Coherent spectroscopy in dissipative media: Time-domain studies of channel phase and signal interferometry

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Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles

Franz Saija; Santi Prestipino; Paolo V. Giaquinta

J. Chem. Phys. 124, 244504 (2006) https://doi.org/10.1063/1.2208357

Abstract

View articletitled, Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles

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Perfect wetting along a three-phase line: Theory and molecular dynamics simulations

Andrés Mejía; Lourdes F. Vega

J. Chem. Phys. 124, 244505 (2006) https://doi.org/10.1063/1.2206772

Abstract

View articletitled, Perfect wetting along a three-phase line: Theory and molecular dynamics simulations

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Structures and rearrangements of LiCl clusters

T. Croteau; G. N. Patey

J. Chem. Phys. 124, 244506 (2006) https://doi.org/10.1063/1.2208619

Abstract

View articletitled, Structures and rearrangements of LiCl clusters

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The dynamical correlation in spacer-mediated electron transfer couplings

Chou-Hsun Yang; Chao-Ping Hsu

J. Chem. Phys. 124, 244507 (2006) https://doi.org/10.1063/1.2207613

Abstract

View articletitled, The dynamical correlation in spacer-mediated electron transfer couplings

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Surfaces, Interfaces, and Materials

The effect of delocalization on the exchange energy in meta- and para-linked Pt-containing carbazole polymers and monomers

Ning Zhang; Anna Hayer; Mohammed K. Al-Suti; Rayya A. Al-Belushi; Muhammad S. Khan; Anna Köhler

J. Chem. Phys. 124, 244701 (2006) https://doi.org/10.1063/1.2200351

Abstract

View articletitled, The effect of delocalization on the exchange energy in meta- and para-linked Pt-containing carbazole polymers and monomers

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Femtosecond laser induced associative desorption of $H_{2}$ from Ru(0001): Comparison of “first principles” theory with experiment

A. C. Luntz; M. Persson; S. Wagner; C. Frischkorn; M. Wolf

J. Chem. Phys. 124, 244702 (2006) https://doi.org/10.1063/1.2206588

Abstract

View articletitled, Femtosecond laser induced associative desorption of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mn>2</mn></msub></math> from Ru(0001): Comparison of “first principles” theory with experiment

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Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

A. Ramírez-Solís; C. M. Zicovich-Wilson; B. Kirtman

J. Chem. Phys. 124, 244703 (2006) https://doi.org/10.1063/1.2208363

Abstract

View articletitled, Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

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Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

In Special Collection: JCP 90 for 90 Anniversary Collection

Artem R. Oganov; Colin W. Glass

J. Chem. Phys. 124, 244704 (2006) https://doi.org/10.1063/1.2210932

Abstract

View articletitled, Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

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Gibbs ensemble Monte Carlo simulation of supercritical $C O_{2}$ adsorption on $Na A$ and $Na X$ zeolites

Shanshan Liu; Xiaoning Yang

J. Chem. Phys. 124, 244705 (2006) https://doi.org/10.1063/1.2206594

Abstract

View articletitled, Gibbs ensemble Monte Carlo simulation of supercritical <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">C</mi><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub></mrow></math> adsorption on <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Na</mi><mi>A</mi></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Na</mi><mi>X</mi></mrow></math> zeolites

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Re-entrant melting and freezing in a model system of charged colloids

C. Patrick Royall; Mirjam E. Leunissen; Antti-Pekka Hynninen; Marjolein Dijkstra; Alfons van Blaaderen

J. Chem. Phys. 124, 244706 (2006) https://doi.org/10.1063/1.2189850

Abstract

View articletitled, Re-entrant melting and freezing in a model system of charged colloids

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How the asymmetry of internal potential influences the shape of $I - V$ characteristic of nanochannels

I. D. Kosińska

J. Chem. Phys. 124, 244707 (2006) https://doi.org/10.1063/1.2212394

Abstract

View articletitled, How the asymmetry of internal potential influences the shape of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>I</mi><mtext>-</mtext><mi>V</mi></mrow></math> characteristic of nanochannels

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Polymers, Biopolymers, and Complex Systems

Confined crystallization of cylindrical diblock copolymers studied by dynamic Monte Carlo simulations

Maoxiang Wang; Wenbing Hu; Yu Ma; Yu-Qiang Ma

J. Chem. Phys. 124, 244901 (2006) https://doi.org/10.1063/1.2203070

Abstract

View articletitled, Confined crystallization of cylindrical diblock copolymers studied by dynamic Monte Carlo simulations

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Interfacial nematodynamics of heterogeneous curved isotropic-nematic moving fronts

Benjamin Wincure; Alejandro D. Rey

J. Chem. Phys. 124, 244902 (2006) https://doi.org/10.1063/1.2206768

Abstract

View articletitled, Interfacial nematodynamics of heterogeneous curved isotropic-nematic moving fronts

Supplementary Material

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A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling

S. C. Kou; Jason Oh; Wing Hung Wong

J. Chem. Phys. 124, 244903 (2006) https://doi.org/10.1063/1.2208607

Abstract

View articletitled, A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling

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LETTERS TO THE EDITOR

Comments

Comment on “Dynamic ion association in aqueous solutions of sulfate” [J. Chem. Phys. 123, 034508 (2005)]

R. Buchner; W. W. Rudolph; G. T. Hefter

J. Chem. Phys. 124, 247101 (2006) https://doi.org/10.1063/1.2205861

Abstract

View articletitled, Comment on “Dynamic ion association in aqueous solutions of sulfate” [J. Chem. Phys. 123, 034508 (2005)]

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Response to “Comment on ‘Ion association dynamics in aqueous solutions of sulfate salts as studied by Raman band shape analysis’ ” [J. Chem. Phys. 124, 247101 (2006)]

Daisuke Watanabe; Hiro-o Hamaguchi

J. Chem. Phys. 124, 247102 (2006) https://doi.org/10.1063/1.2205862

Abstract

View articletitled, Response to “Comment on ‘Ion association dynamics in aqueous solutions of sulfate salts as studied by Raman band shape analysis’ ” [J. Chem. Phys. 124, 247101 (2006)]

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Errata

Publisher’s Note: “Optimal dynamic discrimination of similar quantum systems in the presence of decoherence” [J. Chem. Phys. 124, 024101 (2006)]

Baiqing Li; Wusheng Zhu; Herschel Rabitz

J. Chem. Phys. 124, 249901 (2006) https://doi.org/10.1063/1.2203636

Extract

View articletitled, Publisher’s Note: “Optimal dynamic discrimination of similar quantum systems in the presence of decoherence” [J. Chem. Phys. 124, 024101 (2006)]

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Publisher’s Note: “A surface hopping method for chemical reaction dynamics in solution described by diabatic representation: An analysis of tunneling and thermal activation” [J. Chem. Phys. 124, 094110 (2006)]

Atsushi Yamada; Susumu Okazaki

J. Chem. Phys. 124, 249902 (2006) https://doi.org/10.1063/1.2210475

Extract

View articletitled, Publisher’s Note: “A surface hopping method for chemical reaction dynamics in solution described by diabatic representation: An analysis of tunneling and thermal activation” [J. Chem. Phys. 124, 094110 (2006)]

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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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