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Volume 111, Issue 19

15 November 1999

The Journal of Chemical Physics Cover Image for Volume 111, Issue 19

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

Relationship between bipolar moments and molecule-frame polarization parameters in Doppler photofragment spectroscopy

T. Peter Rakitzis; Gregory E. Hall; Matthew L. Costen; Richard N. Zare

J. Chem. Phys. 111, 8751–8754 (1999) https://doi.org/10.1063/1.480223

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Absorption spectroscopy on single molecules in solids

Lothar Kador; Tatiana Latychevskaia; Alois Renn; Urs P. Wild

J. Chem. Phys. 111, 8755–8758 (1999) https://doi.org/10.1063/1.480222

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THEORETICAL METHODS AND ALGORITHMS

The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators

A. Raab; I. Burghardt; H.‐D. Meyer

J. Chem. Phys. 111, 8759–8772 (1999) https://doi.org/10.1063/1.480334

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Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators

Vebjørn Bakken; John M. Millam; H. Bernhard Schlegel

J. Chem. Phys. 111, 8773–8777 (1999) https://doi.org/10.1063/1.480224

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Fast computation of analytical second derivatives with effective core potentials: Application to ${Si}_{8} C_{12},$ ${Ge}_{8} C_{12},$ and ${Sn}_{8} C_{12}$

Brett M. Bode; Mark S. Gordon

J. Chem. Phys. 111, 8778–8784 (1999) https://doi.org/10.1063/1.480225

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Supplementary Material

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A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods

John F. Stanton; Jürgen Gauss

J. Chem. Phys. 111, 8785–8788 (1999) https://doi.org/10.1063/1.479673

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The mapping of the conditional pair density onto the electron density

R. F. W. Bader; G. L. Heard

J. Chem. Phys. 111, 8789–8798 (1999) https://doi.org/10.1063/1.480226

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The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital+molecular orbital) methods

Thom Vreven; Keiji Morokuma

J. Chem. Phys. 111, 8799–8803 (1999) https://doi.org/10.1063/1.480227

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Iterative and direct methods employing distributed approximating functionals for the reconstruction of a potential energy surface from its sampled values

Viktor Szalay

J. Chem. Phys. 111, 8804–8818 (1999) https://doi.org/10.1063/1.480257

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Comparison study of the prediction of Raman intensities using electronic structure methods

Mathew D. Halls; H. Bernhard Schlegel

J. Chem. Phys. 111, 8819–8824 (1999) https://doi.org/10.1063/1.480228

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Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion

Cheol Ho Choi; Joseph Ivanic; Mark S. Gordon; Klaus Ruedenberg

J. Chem. Phys. 111, 8825–8831 (1999) https://doi.org/10.1063/1.480229

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Exact conditions on physically realizable correlation functions of random media

S. Torquato

J. Chem. Phys. 111, 8832–8837 (1999) https://doi.org/10.1063/1.480255

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

Anion photoelectron spectroscopy of $B_{2} N^{-}$

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

J. Chem. Phys. 111, 8838–8851 (1999) https://doi.org/10.1063/1.480230

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Guided ion beam investigation of the reaction ${CO}^{+} +CO: C–O$ bond activation and C–C bond formation

Wenyun Lu; Paolo Tosi; Davide Bassi

J. Chem. Phys. 111, 8852–8856 (1999) https://doi.org/10.1063/1.480231

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Doppler-free optical–optical double resonance polarization spectroscopy of the ${}^{39}K^{85} Rb$ $1^{1} Π$ and $2^{1} Π$ states

Shunji Kasahara; Chizuru Fujiwara; Naoko Okada; Hajime Katô; Masaaki Baba

J. Chem. Phys. 111, 8857–8866 (1999) https://doi.org/10.1063/1.480256

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Tricapped tetrahedral ${Ag}_{7} :$ A structural determination by resonance Raman spectroscopy and density functional theory

K. A. Bosnick; T. L. Haslett; S. Fedrigo; M. Moskovits; W-T. Chan; R. Fournier

J. Chem. Phys. 111, 8867–8870 (1999) https://doi.org/10.1063/1.480232

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Ultrafast structural deformation of ${NO}_{2}$ in intense laser fields studied by mass-resolved momentum imaging

Akiyoshi Hishikawa; Atsushi Iwamae; Kaoru Yamanouchi

J. Chem. Phys. 111, 8871–8878 (1999) https://doi.org/10.1063/1.480233

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Rotationally resolved pulsed field ionization photoelectron study of ${CO}^{+} {(X}^{2} Σ^{+} {,v}^{+} =0–42)$ in the energy range of 13.98–21.92 eV

M. Evans; C. Y. Ng

J. Chem. Phys. 111, 8879–8892 (1999) https://doi.org/10.1063/1.480259

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Quantum scattering calculations for $H_{2} S–He$ between 1–600 K in comparison with pressure broadening, shift, and time resolved double resonance experiments

Christopher D. Ball; Markus Mengel; Frank C. De Lucia; David E. Woon

J. Chem. Phys. 111, 8893–8903 (1999) https://doi.org/10.1063/1.480234

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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

So Hirata; Timothy J. Lee; Martin Head-Gordon

J. Chem. Phys. 111, 8904–8912 (1999) https://doi.org/10.1063/1.480235

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Ab initio ground potential energy surface and quasiclassical trajectory study of the $O (^{1} D)+ {CH}_{4} {(X}^{1} A_{1})→ OH {(X}^{2} Π)+ {CH}_{3} {(X}^{2} A_{2}^{″})$ reaction dynamics

Miguel González; Jordi Hernando; Irene Baños; R. Sayós

J. Chem. Phys. 111, 8913–8924 (1999) https://doi.org/10.1063/1.480236

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Ab initio calculations of structural and electronic properties of small silver bromide clusters

F. Rabilloud; F. Spiegelmann; J. L. Heully

J. Chem. Phys. 111, 8925–8933 (1999) https://doi.org/10.1063/1.480237

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Penning detachment from atomic clusters

F. Martı́n; M. E. Madjet; P. A. Hervieux; J. Hanssen; M. F. Politis; R. S. Berry

J. Chem. Phys. 111, 8934–8938 (1999) https://doi.org/10.1063/1.480238

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The $(NO)_{2}$ dimer and its ions: Is the solution near?

Bernhard Urban; Andreas Strobel; Vladimir E. Bondybey

J. Chem. Phys. 111, 8939–8949 (1999) https://doi.org/10.1063/1.480215

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

Intramolecular vibrational energy redistribution and intermolecular energy transfer in the $(d, d)$ excited state of nickel octaethylporphyrin

Yasuhisa Mizutani; Yuki Uesugi; Teizo Kitagawa

J. Chem. Phys. 111, 8950–8962 (1999) https://doi.org/10.1063/1.480253

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${}^{14}N$ nuclear magnetic resonance of polycrystalline solids with fast spinning at or very near the magic angle

A. K. Khitrin; B. M. Fung

J. Chem. Phys. 111, 8963–8969 (1999) https://doi.org/10.1063/1.480239

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Three pulse photon echo studies of nondipolar solvation: Comparison with a viscoelastic model

Delmar S. Larsen; Kaoru Ohta; Graham R. Fleming

J. Chem. Phys. 111, 8970–8979 (1999) https://doi.org/10.1063/1.480240

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Core-softened potentials and the anomalous properties of water

E. A. Jagla

J. Chem. Phys. 111, 8980–8986 (1999) https://doi.org/10.1063/1.480241

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Viscosity dependence and solvent effects in the photoisomerization of cis-stilbene: Insight from a molecular dynamics study with an ab initio potential-energy function

Christian D. Berweger; Wilfred F. van Gunsteren; Florian Müller-Plathe

J. Chem. Phys. 111, 8987–8999 (1999) https://doi.org/10.1063/1.480242

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Ion association and condensation in primitive models of electrolyte solutions

Philip J. Camp; G. N. Patey

J. Chem. Phys. 111, 9000–9008 (1999) https://doi.org/10.1063/1.480243

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On the ferromagnetic and antiferromagnetic properties of molecular crystals

Sambhu N. Datta; Anirban Misra

J. Chem. Phys. 111, 9009–9024 (1999) https://doi.org/10.1063/1.480244

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Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling

Robert M. Shroll; David E. Smith

J. Chem. Phys. 111, 9025–9033 (1999) https://doi.org/10.1063/1.480245

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Phase coexistence properties for the polarizable point charge model of water and the effects of applied electric field

Igor M. Svishchev; Tina M. Hayward

J. Chem. Phys. 111, 9034–9038 (1999) https://doi.org/10.1063/1.480260

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Thermodynamics of binary mixture glasses

Barbara Coluzzi; Marc Mézard; Giorgio Parisi; Paolo Verrocchio

J. Chem. Phys. 111, 9039–9052 (1999) https://doi.org/10.1063/1.480246

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SURFACES, INTERFACES, AND MATERIALS

Influence of steps on the interaction between adsorbed hydrogen atoms and a nickel surface

Aubrey T. Hanbicki; S. B. Darling; D. J. Gaspar; S. J. Sibener

J. Chem. Phys. 111, 9053–9057 (1999) https://doi.org/10.1063/1.480247

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Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment

Ravi Radhakrishnan; Keith E. Gubbins; Ayumi Watanabe; Katsumi Kaneko

J. Chem. Phys. 111, 9058–9067 (1999) https://doi.org/10.1063/1.480261

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POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS

Molecular view of polymer flow into a strongly attractive slit

Arlette R.C. Baljon; Jae Youn Lee; Roger F. Loring

J. Chem. Phys. 111, 9068–9072 (1999) https://doi.org/10.1063/1.480248

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Comparisons between integral equation theory and molecular dynamics simulations for realistic models of polyethylene liquids

John G. Curro; Edmund B. Webb, III; Gary S. Grest; Jeffrey D. Weinhold; Mathias Pütz; John D. McCoy

J. Chem. Phys. 111, 9073–9081 (1999) https://doi.org/10.1063/1.480335

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Molecular dynamics studies of chainlike molecules confined in a carbon nanotube

Fei Zhang

J. Chem. Phys. 111, 9082–9085 (1999) https://doi.org/10.1063/1.480249

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Experimental simulation of macromolecules in trehalose aqueous solutions: A photon correlation spectroscopy study

S. Magazù; G. Maisano; P. Migliardo; V. Villari

J. Chem. Phys. 111, 9086–9092 (1999) https://doi.org/10.1063/1.480250

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Polarizability tensor theory based upon a Bayley–Nielsen–Schellman-type model Hamiltonian: Circular dichroism calculations of polypeptides

Hirotoshi Ito

J. Chem. Phys. 111, 9093–9110 (1999) https://doi.org/10.1063/1.480251

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LETTERS TO THE EDITOR

Notes

Embedded atom model calculations of the diffusion coefficient of Ni impurity in liquid Al

M. M. G. Alemany; C. Rey; L. J. Gallego

J. Chem. Phys. 111, 9111–9112 (1999) https://doi.org/10.1063/1.480252

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Comments

Comment on “Monte Carlo simulations of smectic phase transitions in flexible-rigid-flexible molecules” [J. Chem. Phys. 110, 12183 (1999)]

B. M. Fung; Thomas Bräuniger

J. Chem. Phys. 111, 9113 (1999) https://doi.org/10.1063/1.480258

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