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Molecular engineering implications of rotational invariance in quadratic nonlinear optics: From dipolar to octupolar molecules and materials

Joseph Zyss

J. Chem. Phys. 98, 6583–6599 (1993) https://doi.org/10.1063/1.464802

View articletitled, Molecular engineering implications of rotational invariance in quadratic nonlinear optics: From dipolar to octupolar molecules and materials

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Vibrational and K^′_a dependencies of the multidimensional tunneling dynamics in the 82.6 cm⁻¹ intermolecular vibration of the water dimer‐d₄

N. Pugliano; J. D. Cruzan; J. G. Loeser; R. J. Saykally

J. Chem. Phys. 98, 6600–6617 (1993) https://doi.org/10.1063/1.464803

Abstract

View articletitled, Vibrational and K′a dependencies of the multidimensional tunneling dynamics in the 82.6 cm−1 intermolecular vibration of the water dimer‐d4

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Fourier‐transform microwave spectroscopy of the HCCN radical. Determination of the hyperfine coupling constants

Yasuki Endo; Yasuhiro Ohshima

J. Chem. Phys. 98, 6618–6623 (1993) https://doi.org/10.1063/1.464804

Abstract

View articletitled, Fourier‐transform microwave spectroscopy of the HCCN radical. Determination of the hyperfine coupling constants

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b‐dipole transitions in trans‐HOCO observed by far infrared laser magnetic resonance

Trevor J. Sears; H. E. Radford; Mary Ann Moore

J. Chem. Phys. 98, 6624–6631 (1993) https://doi.org/10.1063/1.465098

Abstract

View articletitled, b‐dipole transitions in trans‐HOCO observed by far infrared laser magnetic resonance

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On the use of time domain methods to study the excitation of a molecule by a strong, long laser pulse

Raanan Bavli; Horia Metiu

J. Chem. Phys. 98, 6632–6641 (1993) https://doi.org/10.1063/1.464781

Abstract

View articletitled, On the use of time domain methods to study the excitation of a molecule by a strong, long laser pulse

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Efficiency and mechanism of electronic predissociation of B state I₂–Ar

M. L. Burke; William Klemperer

J. Chem. Phys. 98, 6642–6650 (1993) https://doi.org/10.1063/1.464782

Abstract

View articletitled, Efficiency and mechanism of electronic predissociation of B state I2–Ar

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Rate and mechanism of intramolecular vibrational redistribution in the ν₁₆ asymmetric methyl stretch band of 1‐butyne

G. A. Bethardy; David S. Perry

J. Chem. Phys. 98, 6651–6664 (1993) https://doi.org/10.1063/1.464783

Abstract

View articletitled, Rate and mechanism of intramolecular vibrational redistribution in the ν16 asymmetric methyl stretch band of 1‐butyne

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Random matrix treatment of intramolecular vibrational redistribution. I. Methodology and anharmonic interactions in 1‐butyne

David S. Perry

J. Chem. Phys. 98, 6665–6677 (1993) https://doi.org/10.1063/1.464784

Abstract

View articletitled, Random matrix treatment of intramolecular vibrational redistribution. I. Methodology and anharmonic interactions in 1‐butyne

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Infrared laser spectroscopy of jet‐cooled carbon clusters: The bending dynamics of linear C₉

A. Van Orden; H. J. Hwang; E. W. Kuo; R. J. Saykally

J. Chem. Phys. 98, 6678–6683 (1993) https://doi.org/10.1063/1.464785

Abstract

View articletitled, Infrared laser spectroscopy of jet‐cooled carbon clusters: The bending dynamics of linear C9

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Line shape of transition to the predissociative level Cs₂ D ¹Σ_u⁺(v, J) and the effects of magnetic field

Hajime Katô; Takahiro Kumauchi; Kiyoshi Nishizawa; Masaaki Baba; Kiyoshi Ishikawa

J. Chem. Phys. 98, 6684–6689 (1993) https://doi.org/10.1063/1.464786

Abstract

View articletitled, Line shape of transition to the predissociative level Cs2 D 1Σu+(v, J) and the effects of magnetic field

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The low‐lying bending vibrational levels of the CCH (X̃ ²Σ⁺) radical studied by laser‐induced fluorescence

Yen‐Chu Hsu; Jim Jr‐Min Lin; D. Papoušek; Jaw‐Jer Tsai

J. Chem. Phys. 98, 6690–6696 (1993) https://doi.org/10.1063/1.464761

Abstract

View articletitled, The low‐lying bending vibrational levels of the CCH (X̃ 2Σ+) radical studied by laser‐induced fluorescence

Supplementary Material

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A high‐resolution analysis of the Ã ²A′–X̃ ²A′ transition of CaSH by laser excitation spectroscopy

C. N. Jarman; P. F. Bernath

J. Chem. Phys. 98, 6697–6703 (1993) https://doi.org/10.1063/1.464762

Abstract

View articletitled, A high‐resolution analysis of the Ã 2A′–X̃ 2A′ transition of CaSH by laser excitation spectroscopy

Supplementary Material

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A geometric representation of nuclear modulation effects: The effects of high electron spin multiplicity on the electron spin echo envelope modulation spectra of Mn²⁺ complexes of N‐ras p21

Russell G. Larsen; Christopher J. Halkides; David J. Singel

J. Chem. Phys. 98, 6704–6721 (1993) https://doi.org/10.1063/1.464763

Abstract

View articletitled, A geometric representation of nuclear modulation effects: The effects of high electron spin multiplicity on the electron spin echo envelope modulation spectra of Mn2+ complexes of N‐ras p21

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Wave operator and artificial intelligence contraction algorithms in quantum dynamics: Application to CD₃H and C₆H₆

Christophe Iung; Claude Leforestier; Robert E. Wyatt

J. Chem. Phys. 98, 6722–6734 (1993) https://doi.org/10.1063/1.464764

Abstract

View articletitled, Wave operator and artificial intelligence contraction algorithms in quantum dynamics: Application to CD3H and C6H6

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C 1s photoionization of H₂CO and C₂H₄: An angle‐resolved photoelectron study

A. L. D. Kilcoyne; M. Schmidbauer; A. Koch; K. J. Randall; J. Feldhaus

J. Chem. Phys. 98, 6735–6741 (1993) https://doi.org/10.1063/1.464765

Abstract

View articletitled, C 1s photoionization of H2CO and C2H4: An angle‐resolved photoelectron study

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Broad band dipolar recoupling in the nuclear magnetic resonance of rotating solids

D. K. Sodickson; M. H. Levitt; S. Vega; R. G. Griffin

J. Chem. Phys. 98, 6742–6748 (1993) https://doi.org/10.1063/1.464766

Abstract

View articletitled, Broad band dipolar recoupling in the nuclear magnetic resonance of rotating solids

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Laser vaporization generation of the SiB and SiAl radicals for matrix isolation electron spin resonance studies; comparison with theoretical calculations and assignment of their electronic ground states as X ⁴Σ

Lon B. Knight, Jr.; Allan J. McKinley; Robert M. Babb; Michael D. Morse; Caleb A. Arrington

J. Chem. Phys. 98, 6749–6757 (1993) https://doi.org/10.1063/1.464767

Abstract

View articletitled, Laser vaporization generation of the SiB and SiAl radicals for matrix isolation electron spin resonance studies; comparison with theoretical calculations and assignment of their electronic ground states as X 4Σ

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Quantum dynamics of overtone relaxation in benzene. V. CH(v=3) dynamics computed with a new ab initio force field

Robert E. Wyatt; Christophe Iung

J. Chem. Phys. 98, 6758–6768 (1993) https://doi.org/10.1063/1.464768

Abstract

View articletitled, Quantum dynamics of overtone relaxation in benzene. V. CH(v=3) dynamics computed with a new ab initio force field

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The effect of nonpolar solvents on Rydberg states: van der Waals complexes of azabicyclooctanes

Q. Y. Shang; P. O. Moreno; C. Dion; E. R. Bernstein

J. Chem. Phys. 98, 6769–6778 (1993) https://doi.org/10.1063/1.464769

Abstract

View articletitled, The effect of nonpolar solvents on Rydberg states: van der Waals complexes of azabicyclooctanes

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Intermolecular multiple‐quantum coherences and cross correlations in solution nuclear magnetic resonance

Qiuhong He; Wolfgang Richter; Sujatha Vathyam; Warren S. Warren

J. Chem. Phys. 98, 6779–6800 (1993) https://doi.org/10.1063/1.464770

Abstract

View articletitled, Intermolecular multiple‐quantum coherences and cross correlations in solution nuclear magnetic resonance

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Rotational spectrum and structure of the Ne–HCN dimer

H. S. Gutowsky; J. D. Keen; T. C. Germann; T. Emilsson; J. D. Augspurger; C. E. Dykstra

J. Chem. Phys. 98, 6801–6809 (1993) https://doi.org/10.1063/1.464771

Abstract

View articletitled, Rotational spectrum and structure of the Ne–HCN dimer

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Stark experiments on NO₂: Determination of electric dipole moments and observation of perturbations by obscure background levels

S. Heitz; A. Hese

J. Chem. Phys. 98, 6810–6819 (1993) https://doi.org/10.1063/1.464772

Abstract

View articletitled, Stark experiments on NO2: Determination of electric dipole moments and observation of perturbations by obscure background levels

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K‐shell spectroscopy of Ar clusters

E. Rühl; C. Heinzel; A. P. Hitchcock; H. Schmelz; C. Reynaud; H. Baumgärtel; W. Drube; R. Frahm

J. Chem. Phys. 98, 6820–6826 (1993) https://doi.org/10.1063/1.464773

Abstract

View articletitled, K‐shell spectroscopy of Ar clusters

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Dipolar interactions between NH₃ molecules trapped in solid argon. I. Kinetics of the nuclear spin species conversion

B. Gauthier‐Roy; L. Abouaf‐Marguin; P. Boissel

J. Chem. Phys. 98, 6827–6834 (1993) https://doi.org/10.1063/1.464774

Abstract

View articletitled, Dipolar interactions between NH3 molecules trapped in solid argon. I. Kinetics of the nuclear spin species conversion

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Dipolar interactions between NH₃ molecules trapped in solid argon. II. Line narrowing during nuclear spin species conversion

P. Boissel; B. Gauthier‐Roy; L. Abouaf‐Marguin

J. Chem. Phys. 98, 6835–6842 (1993) https://doi.org/10.1063/1.464775

Abstract

View articletitled, Dipolar interactions between NH3 molecules trapped in solid argon. II. Line narrowing during nuclear spin species conversion

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Multiproduct coherent control of photodissociation via two‐photon versus two‐photon interference

Zhidang Chen; Paul Brumer; Moshe Shapiro

J. Chem. Phys. 98, 6843–6852 (1993) https://doi.org/10.1063/1.464776

Abstract

View articletitled, Multiproduct coherent control of photodissociation via two‐photon versus two‐photon interference

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Resolution of three optically active components of the transition dipole moment for 249 nm photodissociation of ICN

J. F. Black

J. Chem. Phys. 98, 6853–6868 (1993) https://doi.org/10.1063/1.465061

Abstract

View articletitled, Resolution of three optically active components of the transition dipole moment for 249 nm photodissociation of ICN

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Effect of hyperfine depolarization upon creation and detection of alignment in free‐jet expansions via selective photodissociation

Chun Yan; Andrew C. Kummel

J. Chem. Phys. 98, 6869–6882 (1993) https://doi.org/10.1063/1.464777

Abstract

View articletitled, Effect of hyperfine depolarization upon creation and detection of alignment in free‐jet expansions via selective photodissociation

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Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. VI. Analytic basis method for surface functions

Gregory A. Parker; Russell T Pack

J. Chem. Phys. 98, 6883–6896 (1993) https://doi.org/10.1063/1.464778

Abstract

View articletitled, Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. VI. Analytic basis method for surface functions

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Acceleration of intramolecular vibrational redistribution by methyl internal rotation. A chemical timing study of p‐fluorotoluene and p‐fluorotoluene‐d₃

David B. Moss; Charles S. Parmenter

J. Chem. Phys. 98, 6897–6905 (1993) https://doi.org/10.1063/1.464779

Abstract

View articletitled, Acceleration of intramolecular vibrational redistribution by methyl internal rotation. A chemical timing study of p‐fluorotoluene and p‐fluorotoluene‐d3

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State‐to‐state rotational energy transfer and reaction with ketene of highly vibrationally excited b̃ ¹B₁ CH₂ by time‐resolved Fourier transform emission spectroscopy

Gregory V. Hartland; Dong Qin; Hai‐Lung Dai

J. Chem. Phys. 98, 6906–6916 (1993) https://doi.org/10.1063/1.464780

Abstract

View articletitled, State‐to‐state rotational energy transfer and reaction with ketene of highly vibrationally excited b̃ 1B1 CH2 by time‐resolved Fourier transform emission spectroscopy

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Quantum mechanical reaction probabilities with a power series Green’s function

Scott M. Auerbach; William H. Miller

J. Chem. Phys. 98, 6917–6928 (1993) https://doi.org/10.1063/1.464759

Abstract

View articletitled, Quantum mechanical reaction probabilities with a power series Green’s function

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Anharmonic corrections to variational transition state theory calculations of rate constants for a model activated reaction in solution

Robin P. McRae; Bruce C. Garrett

J. Chem. Phys. 98, 6929–6934 (1993) https://doi.org/10.1063/1.464760

Abstract

View articletitled, Anharmonic corrections to variational transition state theory calculations of rate constants for a model activated reaction in solution

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Quantum yields for OH production from 193 and 248 nm photolysis of HNO₃ and H₂O₂

A. Schiffman; D. D. Nelson, Jr.; D. J. Nesbitt

J. Chem. Phys. 98, 6935–6946 (1993) https://doi.org/10.1063/1.464735

Abstract

View articletitled, Quantum yields for OH production from 193 and 248 nm photolysis of HNO3 and H2O2

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Vibrational relaxation of HCl as a function of xenon density: The role of HCl–Xe complexes

Antonis Moustakas; Eric Weitz

J. Chem. Phys. 98, 6947–6957 (1993) https://doi.org/10.1063/1.464736

Abstract

View articletitled, Vibrational relaxation of HCl as a function of xenon density: The role of HCl–Xe complexes

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Dynamics of vibrationally excited van der Waals complex: Stimulated‐emission‐pumping laser‐induced‐fluorescence spectroscopy of the anisole⋅Ar complex

Masao Takayanagi; Ichiro Hanazaki

J. Chem. Phys. 98, 6958–6964 (1993) https://doi.org/10.1063/1.464737

Abstract

View articletitled, Dynamics of vibrationally excited van der Waals complex: Stimulated‐emission‐pumping laser‐induced‐fluorescence spectroscopy of the anisole⋅Ar complex

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Vibrational relaxation in the lowest electronically excited state of N₂ in solid Kr and Xe

D. Kuszner; N. Schwentner

J. Chem. Phys. 98, 6965–6974 (1993) https://doi.org/10.1063/1.464738

Abstract

View articletitled, Vibrational relaxation in the lowest electronically excited state of N2 in solid Kr and Xe

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An approximate discretized real time path integral simulation method for nearly classical systems

Abolfazl M. Amini; Michael F. Herman

J. Chem. Phys. 98, 6975–6981 (1993) https://doi.org/10.1063/1.464739

Abstract

View articletitled, An approximate discretized real time path integral simulation method for nearly classical systems

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Scattering of neutral metal clusters: Long‐range interactions and response properties

Vitaly V. Kresin; Adi Scheidemann

J. Chem. Phys. 98, 6982–6988 (1993) https://doi.org/10.1063/1.464740

Abstract

View articletitled, Scattering of neutral metal clusters: Long‐range interactions and response properties

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Dissociation dynamics of doubly‐ and triply‐charged molecules studied by the triple photoelectron–photoion–photoion coincidence method

Toshio Masuoka

J. Chem. Phys. 98, 6989–6994 (1993) https://doi.org/10.1063/1.464741

Abstract

View articletitled, Dissociation dynamics of doubly‐ and triply‐charged molecules studied by the triple photoelectron–photoion–photoion coincidence method

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Energy dependencies of fast reactions of positive ions X⁺ with HCl from near thermal to ≂2 eV center‐of‐mass collision energy (X⁺=H⁺,H₂⁺,H₃⁺,N⁺,N₂⁺,Ar⁺,C⁺,CH⁺, CH₂⁺,CH₃⁺,CH₄⁺,CH₅⁺)

J. Glosik; W. Freysinger; A. Hansel; P. Spanel; W. Lindinger

J. Chem. Phys. 98, 6995–7003 (1993) https://doi.org/10.1063/1.464742

Abstract

View articletitled, Energy dependencies of fast reactions of positive ions X+ with HCl from near thermal to ≂2 eV center‐of‐mass collision energy (X+=H+,H2+,H3+,N+,N2+,Ar+,C+,CH+, CH2+,CH3+,CH4+,CH5+)

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Activation barriers for series of exothermic homologous reactions. III. Reactions of s² metal atoms with N₂O and O₂

Peter M. Futerko; Arthur Fontijn

J. Chem. Phys. 98, 7004–7011 (1993) https://doi.org/10.1063/1.464743

Abstract

View articletitled, Activation barriers for series of exothermic homologous reactions. III. Reactions of s2 metal atoms with N2O and O2

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Calculation of hyperfine coupling constants of the CN and CP ground state radicals

Berta Fernández; Poul Jo/rgensen; Jack Simons

J. Chem. Phys. 98, 7012–7019 (1993) https://doi.org/10.1063/1.464744

Abstract

View articletitled, Calculation of hyperfine coupling constants of the CN and CP ground state radicals

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Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H₂O and Be–NH₃

G. Chal/asiński; M. M. Szczȩśniak; S. Scheiner

J. Chem. Phys. 98, 7020–7028 (1993) https://doi.org/10.1063/1.464745

Abstract

View articletitled, Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

John F. Stanton; Rodney J. Bartlett

J. Chem. Phys. 98, 7029–7039 (1993) https://doi.org/10.1063/1.464746

Abstract

View articletitled, The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

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Lanczos method for the numerical propagation of quantum densities in phase space with an application to the kicked harmonic oscillator

Go. Torres‐Vega

J. Chem. Phys. 98, 7040–7045 (1993) https://doi.org/10.1063/1.464747

Abstract

View articletitled, Lanczos method for the numerical propagation of quantum densities in phase space with an application to the kicked harmonic oscillator

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Quantum electrodynamics of molecular nanostructures

Jonathan K. Jenkins; Shaul Mukamel

J. Chem. Phys. 98, 7046–7058 (1993) https://doi.org/10.1063/1.464748

Abstract

View articletitled, Quantum electrodynamics of molecular nanostructures

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The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water

David Feller

J. Chem. Phys. 98, 7059–7071 (1993) https://doi.org/10.1063/1.464749

Abstract

View articletitled, The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water

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Density functional investigation on the electron affinity of the CF_nCl_m series, n+m=3 and 4

G. L. Gutsev

J. Chem. Phys. 98, 7072–7080 (1993) https://doi.org/10.1063/1.464750

Abstract

View articletitled, Density functional investigation on the electron affinity of the CFnClm series, n+m=3 and 4

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Pseudospectral double excitation configuration interaction

Todd J. Martinez; Emily A. Carter

J. Chem. Phys. 98, 7081–7085 (1993) https://doi.org/10.1063/1.464751

Abstract

View articletitled, Pseudospectral double excitation configuration interaction

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Stationary space analysis of the electronic structure of a polymer system: From cluster model to cluster‐series model

Koji Maekawa; Akira Imamura

J. Chem. Phys. 98, 7086–7091 (1993) https://doi.org/10.1063/1.465060

Abstract

View articletitled, Stationary space analysis of the electronic structure of a polymer system: From cluster model to cluster‐series model

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Spectroscopic constants and potential energy curves for 15 electronic states of Ag₂

Hongxing Zhang; K. Balasubramanian

J. Chem. Phys. 98, 7092–7097 (1993) https://doi.org/10.1063/1.464752

Abstract

View articletitled, Spectroscopic constants and potential energy curves for 15 electronic states of Ag2

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Electronic states of Y_n (n=2–4)

Dingguo Dai; K. Balasubramanian

J. Chem. Phys. 98, 7098–7106 (1993) https://doi.org/10.1063/1.464753

Abstract

View articletitled, Electronic states of Yn (n=2–4)

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Structure and properties of disilyne

Markus M. Hühn; Roger D. Amos; Rika Kobayashi; Nicholas C. Handy

J. Chem. Phys. 98, 7107–7112 (1993) https://doi.org/10.1063/1.464754

Abstract

View articletitled, Structure and properties of disilyne

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Potential curves for the ground and excited states of the Na₂ molecule up to the (3s+5p) dissociation limit: Results of two different effective potential calculations

S. Magnier; Ph. Millié; O. Dulieu; F. Masnou‐Seeuws

J. Chem. Phys. 98, 7113–7125 (1993) https://doi.org/10.1063/1.464755

Abstract

View articletitled, Potential curves for the ground and excited states of the Na2 molecule up to the (3s+5p) dissociation limit: Results of two different effective potential calculations

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Ground and excited states of K₂ and K₂⁺ by the open‐shell coupled cluster method

Ephraim Ilyabaev; Uzi Kaldor

J. Chem. Phys. 98, 7126–7131 (1993) https://doi.org/10.1063/1.465097

Abstract

View articletitled, Ground and excited states of K2 and K2+ by the open‐shell coupled cluster method

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Charge and intracule densities in singly excited heliumlike ions

Natalie Mary Cann; Russell J. Boyd; Ajit J. Thakkar

J. Chem. Phys. 98, 7132–7139 (1993) https://doi.org/10.1063/1.464756

Abstract

View articletitled, Charge and intracule densities in singly excited heliumlike ions

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Intramolecular bond length dependence of the anisotropic dispersion coefficients for H₂–rare gas interactions

Paul E. S. Wormer; Hinne Hettema; Ajit J. Thakkar

J. Chem. Phys. 98, 7140–7144 (1993) https://doi.org/10.1063/1.464757

Abstract

View articletitled, Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2–rare gas interactions

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A study of O₃, S₃, CH₂, and Be₂ using Kohn–Sham theory with accurate quadrature and large basis sets

Christopher W. Murray; Nicholas C. Handy; Roger D. Amos

J. Chem. Phys. 98, 7145–7151 (1993) https://doi.org/10.1063/1.464758

Abstract

View articletitled, A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis sets

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Finite element multiconfiguration Hartree–Fock determination of the nuclear quadrupole moments of chlorine, potassium, and calcium isotopes

Dage Sundholm; Jeppe Olsen

J. Chem. Phys. 98, 7152–7158 (1993) https://doi.org/10.1063/1.464732

Abstract

View articletitled, Finite element multiconfiguration Hartree–Fock determination of the nuclear quadrupole moments of chlorine, potassium, and calcium isotopes

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Frequency‐dependent polarizabilities and first hyperpolarizabilities of H₂O

Yi Luo; Hans Ågren; Olav Vahtras; Poul Jo/rgensen; Vladimir Spirko; Hinne Hettema

J. Chem. Phys. 98, 7159–7164 (1993) https://doi.org/10.1063/1.464733

Abstract

View articletitled, Frequency‐dependent polarizabilities and first hyperpolarizabilities of H2O

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van der Waals vibrational states of atom–large molecule complexes by a 3D discrete variable representation method: Naphthalene⋅Ar

Margaret Mandziuk; Zlatko Bačić

J. Chem. Phys. 98, 7165–7178 (1993) https://doi.org/10.1063/1.464734

Abstract

View articletitled, van der Waals vibrational states of atom–large molecule complexes by a 3D discrete variable representation method: Naphthalene⋅Ar

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Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity

Hiroshi Nakatsuji; Masahiro Ehara

J. Chem. Phys. 98, 7179–7184 (1993) https://doi.org/10.1063/1.464709

Abstract

View articletitled, Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity

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Binding energies of positronium fluoride and positronium bromide by the model potential quantum Monte Carlo method

D. M. Schrader; Takashi Yoshida; Kaoru Iguchi

J. Chem. Phys. 98, 7185–7190 (1993) https://doi.org/10.1063/1.464710

Abstract

View articletitled, Binding energies of positronium fluoride and positronium bromide by the model potential quantum Monte Carlo method

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All the bound vibrational states of H₃⁺: A reappraisal

James R. Henderson; Jonathan Tennyson; Brian T. Sutcliffe

J. Chem. Phys. 98, 7191–7203 (1993) https://doi.org/10.1063/1.464711

Abstract

View articletitled, All the bound vibrational states of H3+: A reappraisal

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Antisymmetry in the quantum Monte Carlo method with the A‐function technique: H₂ b ³Σ_u⁺, H₂ c ³Π_u, He 1 ³S

R. Bianchi; D. Bressanini; P. Cremaschi; G. Morosi

J. Chem. Phys. 98, 7204–7209 (1993) https://doi.org/10.1063/1.464712

Abstract

View articletitled, Antisymmetry in the quantum Monte Carlo method with the A‐function technique: H2 b 3Σu+, H2 c 3Πu, He 1 3S

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Electronic structure of diradical and dicarbene intermediates in short‐chain polydiacetylene oligomers

Christian Kollmar

J. Chem. Phys. 98, 7210–7228 (1993) https://doi.org/10.1063/1.464713

Abstract

View articletitled, Electronic structure of diradical and dicarbene intermediates in short‐chain polydiacetylene oligomers

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Frequency dependent hyperpolarizabilities of polyynes

Michal Jaszuński; Poul Jo/rgensen; Henrik Koch; Hans Ågren; Trygve Helgaker

J. Chem. Phys. 98, 7229–7235 (1993) https://doi.org/10.1063/1.464714

Abstract

View articletitled, Frequency dependent hyperpolarizabilities of polyynes

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Cavitation of a Lennard‐Jones fluid between hard walls, and the possible relevance to the attraction measured between hydrophobic surfaces

D. R. Bérard; Phil Attard; G. N. Patey

J. Chem. Phys. 98, 7236–7244 (1993) https://doi.org/10.1063/1.464715

Abstract

View articletitled, Cavitation of a Lennard‐Jones fluid between hard walls, and the possible relevance to the attraction measured between hydrophobic surfaces

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Structure, dynamics, and thermodynamics of model (H₂O)₈ and (H₂O)₂₀ clusters

David J. Wales; Iwao Ohmine

J. Chem. Phys. 98, 7245–7256 (1993) https://doi.org/10.1063/1.464716

Abstract

View articletitled, Structure, dynamics, and thermodynamics of model (H2O)8 and (H2O)20 clusters

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Rearrangements of model (H₂O)₈ and (H₂O)₂₀ clusters

David J. Wales; Iwao Ohmine

J. Chem. Phys. 98, 7257–7268 (1993) https://doi.org/10.1063/1.464717

Abstract

View articletitled, Rearrangements of model (H2O)8 and (H2O)20 clusters

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On a phenomenological model for nonequilibrium interaction between thermally activated chemical reactions

Jerzy Gorecki

J. Chem. Phys. 98, 7269–7276 (1993) https://doi.org/10.1063/1.464718

Abstract

View articletitled, On a phenomenological model for nonequilibrium interaction between thermally activated chemical reactions

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Studies of the optical‐like high frequency dispersion mode in liquid water

Haluk Resat; Fernando O. Raineri; Harold L. Friedman

J. Chem. Phys. 98, 7277–7280 (1993) https://doi.org/10.1063/1.464719

Abstract

View articletitled, Studies of the optical‐like high frequency dispersion mode in liquid water

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Self‐diffusion in isotropic and nematic phases of highly elongated hard particles

Shuang Tang; Glenn T. Evans

J. Chem. Phys. 98, 7281–7288 (1993) https://doi.org/10.1063/1.464720

Abstract

View articletitled, Self‐diffusion in isotropic and nematic phases of highly elongated hard particles

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High pressure transformations of NaOH

Horst P. Beck; Gunda Lederer

J. Chem. Phys. 98, 7289–7294 (1993) https://doi.org/10.1063/1.464721

Abstract

View articletitled, High pressure transformations of NaOH

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Detection of critical mode convection in the presence of a thermal gradient using chemical waves as a passive indicator

Sunyu Su; Robin L. Armstrong; Michael Menzinger; Albert Cross; Claude Lemaire

J. Chem. Phys. 98, 7295–7300 (1993) https://doi.org/10.1063/1.464722

Abstract

View articletitled, Detection of critical mode convection in the presence of a thermal gradient using chemical waves as a passive indicator

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Vibrational relaxation in simple fluids: Comparison of theory and simulation

M. Tuckerman; B. J. Berne

J. Chem. Phys. 98, 7301–7318 (1993) https://doi.org/10.1063/1.464723

Abstract

View articletitled, Vibrational relaxation in simple fluids: Comparison of theory and simulation

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On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the grand canonical ensemble

Peter Sloth

J. Chem. Phys. 98, 7319–7323 (1993) https://doi.org/10.1063/1.464724

Abstract

View articletitled, On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the grand canonical ensemble

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A defect theory for the glass transition and residual entropy of hyperquenched water

G. P. Johari

J. Chem. Phys. 98, 7324–7329 (1993) https://doi.org/10.1063/1.464725

Abstract

View articletitled, A defect theory for the glass transition and residual entropy of hyperquenched water

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Density profiles of concentrated colloidal suspensions in sedimentation equilibrium

Thierry Biben; Jean‐Pierre Hansen; Jean‐Louis Barrat

J. Chem. Phys. 98, 7330–7344 (1993) https://doi.org/10.1063/1.464726

Abstract

View articletitled, Density profiles of concentrated colloidal suspensions in sedimentation equilibrium

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Drainage of thin liquid films between relatively smooth surfaces

J. M. Georges; S. Millot; J. L. Loubet; A. Tonck

J. Chem. Phys. 98, 7345–7360 (1993) https://doi.org/10.1063/1.465059

Abstract

View articletitled, Drainage of thin liquid films between relatively smooth surfaces

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A quantum molecular‐dynamics study of proton‐transfer reactions along asymmetrical H bonds in solution

H. Azzouz; D. Borgis

J. Chem. Phys. 98, 7361–7374 (1993) https://doi.org/10.1063/1.464727

Abstract

View articletitled, A quantum molecular‐dynamics study of proton‐transfer reactions along asymmetrical H bonds in solution

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Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation

M. A. Aguilar; F. J. Olivares del Valle; J. Tomasi

J. Chem. Phys. 98, 7375–7384 (1993) https://doi.org/10.1063/1.464728

Abstract

View articletitled, Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation

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Phase transitions in random copolymers

A. Nesarikar; M. Olvera de la Cruz; B. Crist

J. Chem. Phys. 98, 7385–7397 (1993) https://doi.org/10.1063/1.464729

Abstract

View articletitled, Phase transitions in random copolymers

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Polymer chain between attractive walls: A second‐order transition

Giuseppe Allegra; Emanuele Colombo

J. Chem. Phys. 98, 7398–7404 (1993) https://doi.org/10.1063/1.464730

Abstract

View articletitled, Polymer chain between attractive walls: A second‐order transition

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Surface properties of solids using a semi‐infinite approach and the tight‐binding approximation

Hui Ou‐Yang; Bruno Källebring; R. A. Marcus

J. Chem. Phys. 98, 7405–7411 (1993) https://doi.org/10.1063/1.465096

Abstract

View articletitled, Surface properties of solids using a semi‐infinite approach and the tight‐binding approximation

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The orientation of adsorbed methyl halides on a LiF(001) surface: A Monte Carlo study

Zhi‐Hong Huang; Hua Guo

J. Chem. Phys. 98, 7412–7419 (1993) https://doi.org/10.1063/1.464731

Abstract

View articletitled, The orientation of adsorbed methyl halides on a LiF(001) surface: A Monte Carlo study

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A general method for the prediction of the three dimensional structure and folding pathway of globular proteins: Application to designed helical proteins

Andrzej Kolinski; Adam Godzik; Jeffrey Skolnick

J. Chem. Phys. 98, 7420–7433 (1993) https://doi.org/10.1063/1.464706

Abstract

View articletitled, A general method for the prediction of the three dimensional structure and folding pathway of globular proteins: Application to designed helical proteins

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Polymer solutions and chemical reactions under flow: A thermodynamic description

G. Lebon; J. Casas‐Vázquez; D. Jou; M. Criado‐Sancho

J. Chem. Phys. 98, 7434–7439 (1993) https://doi.org/10.1063/1.464707

Abstract

View articletitled, Polymer solutions and chemical reactions under flow: A thermodynamic description

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Solubilization in spherical block copolymer micelles: Scaling analysis based on star model

R. Nagarajan; K. Ganesh

J. Chem. Phys. 98, 7440–7450 (1993) https://doi.org/10.1063/1.464708

Abstract

View articletitled, Solubilization in spherical block copolymer micelles: Scaling analysis based on star model

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Path integral calculation of hydrogen diffusion rates on metal surfaces

Ying‐Chieh Sun; Gregory A. Voth

J. Chem. Phys. 98, 7451–7458 (1993) https://doi.org/10.1063/1.464683

Abstract

View articletitled, Path integral calculation of hydrogen diffusion rates on metal surfaces

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Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene

Alberto Girlando; Anna Painelli; Z. G. Soos

J. Chem. Phys. 98, 7459–7465 (1993) https://doi.org/10.1063/1.464684

Abstract

View articletitled, Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene

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Theoretical studies of H₂ desorption from Si(100)–2×1H

Z. Jing; J. L. Whitten

J. Chem. Phys. 98, 7466–7470 (1993) https://doi.org/10.1063/1.464685

Abstract

View articletitled, Theoretical studies of H2 desorption from Si(100)–2×1H

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Diffusion and interaction in gels and solutions. 4. Hard sphere Brownian dynamics simulations

Lennart Johansson; Jan‐Erik Löfroth

J. Chem. Phys. 98, 7471–7479 (1993) https://doi.org/10.1063/1.464686

Abstract

View articletitled, Diffusion and interaction in gels and solutions. 4. Hard sphere Brownian dynamics simulations

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Surface scattering of C₆₀⁺: Recoil velocities and yield of C₆₀

Chahan Yeretzian; Klavs Hansen; Rainer D. Beck; Robert L. Whetten

J. Chem. Phys. 98, 7480–7484 (1993) https://doi.org/10.1063/1.464687

Abstract

View articletitled, Surface scattering of C60+: Recoil velocities and yield of C60

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Adsorption kinetics for ethylsilane, diethylsilane, and diethylgermane on Si(111) 7×7

P. A. Coon; M. L. Wise; S. M. George

J. Chem. Phys. 98, 7485–7495 (1993) https://doi.org/10.1063/1.464688

Abstract

View articletitled, Adsorption kinetics for ethylsilane, diethylsilane, and diethylgermane on Si(111) 7×7

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Shapes of flexible vesicles at constant volume

A. Baumgärtner

J. Chem. Phys. 98, 7496–7501 (1993) https://doi.org/10.1063/1.464689

Abstract

View articletitled, Shapes of flexible vesicles at constant volume

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Monte Carlo simulation of the adsorption of diblock copolymers from a nonselective solvent. I. Adsorption kinetics and adsorption isotherms

Yongjian Zhan; Wayne L. Mattice; Donald H. Napper

J. Chem. Phys. 98, 7502–7507 (1993) https://doi.org/10.1063/1.464690

Abstract

View articletitled, Monte Carlo simulation of the adsorption of diblock copolymers from a nonselective solvent. I. Adsorption kinetics and adsorption isotherms

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Monte Carlo simulation of the adsorption of diblock copolymers from a nonselective solvent. II. Structure of adsorbed layer

Yongjian Zhan; Wayne L. Mattice; Donald H. Napper

J. Chem. Phys. 98, 7508–7514 (1993) https://doi.org/10.1063/1.464691

Abstract

View articletitled, Monte Carlo simulation of the adsorption of diblock copolymers from a nonselective solvent. II. Structure of adsorbed layer

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Dynamical properties of randomly cross‐linked polymer melts: A Monte Carlo study. I. Diffusion dynamics

Jens‐Uwe Sommer; Michael Schulz; Hans L. Trautenberg

J. Chem. Phys. 98, 7515–7520 (1993) https://doi.org/10.1063/1.464692

Abstract

View articletitled, Dynamical properties of randomly cross‐linked polymer melts: A Monte Carlo study. I. Diffusion dynamics

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Self‐diffusion in colloidal suspensions. Intermediate times

M. D. Carbajal‐Tinoco; J. L. Arauz‐Lara

J. Chem. Phys. 98, 7521–7526 (1993) https://doi.org/10.1063/1.464693

Abstract

View articletitled, Self‐diffusion in colloidal suspensions. Intermediate times

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Photodissociation of molecules physisorbed on inert crystalline surfaces

Gabriel Hose; Karl F. Freed

J. Chem. Phys. 98, 7527–7551 (1993) https://doi.org/10.1063/1.464694

Abstract

View articletitled, Photodissociation of molecules physisorbed on inert crystalline surfaces

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Hindered diffusion of a single sphere very near a wall in a nonuniform force field

Nasser A. Frej; Dennis C. Prieve

J. Chem. Phys. 98, 7552–7564 (1993) https://doi.org/10.1063/1.464695

Abstract

View articletitled, Hindered diffusion of a single sphere very near a wall in a nonuniform force field

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A theoretical model of scanning tunneling microscopy: Application to the graphite (0001) and Au(111) surfaces

Hui Ou‐Yang; Bruno Källebring; R. A. Marcus

J. Chem. Phys. 98, 7565–7573 (1993) https://doi.org/10.1063/1.464696

Abstract

View articletitled, A theoretical model of scanning tunneling microscopy: Application to the graphite (0001) and Au(111) surfaces

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Energy partition in collisions of C₆₀⁺ ions with diamond (111) and graphite (0001) surfaces

H.‐G. Busmann; Th. Lill; B. Reif; I. V. Hertel; H. G. Maguire

J. Chem. Phys. 98, 7574–7580 (1993) https://doi.org/10.1063/1.464697

Abstract

View articletitled, Energy partition in collisions of C60+ ions with diamond (111) and graphite (0001) surfaces

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A lattice dynamics study of a Langmuir monolayer of monounsaturated fatty acids

Yehudi K. Levine; Andrzej Kolinski; Jeffrey Skolnick

J. Chem. Phys. 98, 7581–7587 (1993) https://doi.org/10.1063/1.464698

Abstract

View articletitled, A lattice dynamics study of a Langmuir monolayer of monounsaturated fatty acids

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Comparisons between coupling model and molecular dynamics simulation for local chain motions in bulk amorphous polymers

K. L. Ngai

J. Chem. Phys. 98, 7588–7592 (1993) https://doi.org/10.1063/1.464699

Abstract

View articletitled, Comparisons between coupling model and molecular dynamics simulation for local chain motions in bulk amorphous polymers

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A theoretical study of the initial stages of Si(111)–7×7 oxidation. I. The molecular precursor

Boris Schubert; Phaedon Avouris; Roald Hoffmann

J. Chem. Phys. 98, 7593–7605 (1993) https://doi.org/10.1063/1.465058

Abstract

View articletitled, A theoretical study of the initial stages of Si(111)–7×7 oxidation. I. The molecular precursor

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A theoretical study of the initial stages of Si(111)–7×7 oxidation. II. The dissociated state and formation of SiO₄

Boris Schubert; Phaedon Avouris; Roald Hoffmann

J. Chem. Phys. 98, 7606–7612 (1993) https://doi.org/10.1063/1.464700

Abstract

View articletitled, A theoretical study of the initial stages of Si(111)–7×7 oxidation. II. The dissociated state and formation of SiO4

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Dynamic Monte Carlo simulation of spin‐lattice relaxation of quadrupolar nuclei in solids. Oxygen‐17 in yttria‐doped ceria

Stuart B. Adler; Jacob W. Smith; Jeffrey A. Reimer

J. Chem. Phys. 98, 7613–7620 (1993) https://doi.org/10.1063/1.464701

Abstract

View articletitled, Dynamic Monte Carlo simulation of spin‐lattice relaxation of quadrupolar nuclei in solids. Oxygen‐17 in yttria‐doped ceria

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The possibility of superconductivity in quasi‐one‐dimensional polymers with a carbon skeleton

Chengzheng Hu

J. Chem. Phys. 98, 7621–7624 (1993) https://doi.org/10.1063/1.464702

Abstract

View articletitled, The possibility of superconductivity in quasi‐one‐dimensional polymers with a carbon skeleton

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Laser investigation of Na atoms deposited via inert spacer layers close to metal surfaces

F. Balzer; K. Bammel; H.‐G. Rubahn

J. Chem. Phys. 98, 7625–7635 (1993) https://doi.org/10.1063/1.464703

Abstract

View articletitled, Laser investigation of Na atoms deposited via inert spacer layers close to metal surfaces

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Interatomic potentials and the phase diagram of Xe/Pt(111)

Paul A. Rejto; Hans C. Andersen

J. Chem. Phys. 98, 7636–7647 (1993) https://doi.org/10.1063/1.465095

Abstract

View articletitled, Interatomic potentials and the phase diagram of Xe/Pt(111)

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Surface tension of C₆₀ solutions in toluene

Qihua Xu; Xiaohua Liu; Harry L. Frisch; William E. Broderick

J. Chem. Phys. 98, 7648–7650 (1993) https://doi.org/10.1063/1.464704

Abstract

View articletitled, Surface tension of C60 solutions in toluene

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Photodecomposition dynamics of Mo(CO)₆/Si(111) 7×7: CO internal state and translational energy distributions

Steven A. Buntin; Richard R. Cavanagh; Lee J. Richter

J. Chem. Phys. 98, 7651–7654 (1993) https://doi.org/10.1063/1.464705

Abstract

View articletitled, Photodecomposition dynamics of Mo(CO)6/Si(111) 7×7: CO internal state and translational energy distributions

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Estimation of liquid/liquid interfacial tensions of metallic mixtures using two‐scale‐factor universality

H. Kreuser; D. Woermann

J. Chem. Phys. 98, 7655–7656 (1993) https://doi.org/10.1063/1.464681

Abstract

View articletitled, Estimation of liquid/liquid interfacial tensions of metallic mixtures using two‐scale‐factor universality

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On the vibrational autoionization in NO₂

F. Châteauneuf; H. Lefebvre‐Brion

J. Chem. Phys. 98, 7657–7658 (1993) https://doi.org/10.1063/1.464682

Abstract

View articletitled, On the vibrational autoionization in NO2

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Relationship between dissociation energies, force constants, and bond lengths for some N–F and O–F bonds

Peter Politzer; Dariush Habibollahzadeh

J. Chem. Phys. 98, 7659–7660 (1993) https://doi.org/10.1063/1.464679

Abstract

View articletitled, Relationship between dissociation energies, force constants, and bond lengths for some N–F and O–F bonds

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Is a triplet HC₄N molecule linear?

Kozo Aoki; Shigeru Ikuta

J. Chem. Phys. 98, 7661–7662 (1993) https://doi.org/10.1063/1.464680

Abstract

View articletitled, Is a triplet HC4N molecule linear?

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Erratum: Theoretical study of the low‐lying states of trans‐1,3‐butadiene [J. Chem. Phys. 97, 7499 (1992)]

Luis Serrano‐Andrés; José Sánchez‐Marín; Ignacio Nebot‐Gil

J. Chem. Phys. 98, 7663 (1993) https://doi.org/10.1063/1.465116

View articletitled, Erratum: Theoretical study of the low‐lying states of trans‐1,3‐butadiene [J. Chem. Phys. 97, 7499 (1992)]

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Erratum: A multipole interaction theory of electric polarization of atomic and molecular assemblies [J. Chem. Phys. 83, 809 (1985)]

Jon Applequist

J. Chem. Phys. 98, 7664 (1993) https://doi.org/10.1063/1.465117

View articletitled, Erratum: A multipole interaction theory of electric polarization of atomic and molecular assemblies [J. Chem. Phys. 83, 809 (1985)]

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