TIME-DEPENDENT HARTREE-FOCK 2ND-ORDER MOLECULAR-PROPERTIES WITH A MODERATELY SIZED BASIS SET .2. DISPERSION COEFFICIENTS

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Abstract

Time-dependent coupled Hartree-Fock frequency-dependent polarizabilities are used to obtain ab initio dipole-dipole C6, dipole-quadrupole C8, and triple-dipole nu, dispersion coefficients. The moderately sized 6-31G (+ sd + sp) basis set optimized for calculation of molecular static dipole polarizabilities has enabled the computation of dispersion coefficients for a wide variety of molecules containing atoms up to chlorine. Results are presented for 48 molecules including benzene, cyclohexane, SF6, and CCl4. Appropriate scaling of 6-31G (+ sd + sp) results for C6 and nu enables the prediction of these coefficients to within 3% of experimental estimates that are based on dipole oscillator strength distributions. Results for the mean static quadrupole polarizability CBAR(0) and C8 dispersion coefficient are presented for nondipolar molecules and the origin dependence of C8 is investigated.

Original languageEnglish
Pages (from-to)1295-1305
Number of pages11
JournalJournal of Chemical Physics
Volume94
Issue number2
DOIs
Publication statusPublished - 15 Jan 1991
Externally publishedYes

Cite this

@article{9bd0d5fc25894b1a975177d91d1c4420,
title = "TIME-DEPENDENT HARTREE-FOCK 2ND-ORDER MOLECULAR-PROPERTIES WITH A MODERATELY SIZED BASIS SET .2. DISPERSION COEFFICIENTS",
abstract = "Time-dependent coupled Hartree-Fock frequency-dependent polarizabilities are used to obtain ab initio dipole-dipole C6, dipole-quadrupole C8, and triple-dipole nu, dispersion coefficients. The moderately sized 6-31G (+ sd + sp) basis set optimized for calculation of molecular static dipole polarizabilities has enabled the computation of dispersion coefficients for a wide variety of molecules containing atoms up to chlorine. Results are presented for 48 molecules including benzene, cyclohexane, SF6, and CCl4. Appropriate scaling of 6-31G (+ sd + sp) results for C6 and nu enables the prediction of these coefficients to within 3{\%} of experimental estimates that are based on dipole oscillator strength distributions. Results for the mean static quadrupole polarizability CBAR(0) and C8 dispersion coefficient are presented for nondipolar molecules and the origin dependence of C8 is investigated.",
keywords = "OSCILLATOR-STRENGTH DISTRIBUTIONS, RANGE INTERACTION COEFFICIENTS, STATISTICAL THERMODYNAMIC INVESTIGATIONS, NON-EMPIRICAL CALCULATION, BODY PERTURBATION-THEORY, ATOM ATOM POTENTIALS, ENERGY COEFFICIENTS, MULTIPOLE MOMENTS, DIPOLE PROPERTIES, EFFECTIVE STATES",
author = "Mark Spackman",
year = "1991",
month = "1",
day = "15",
doi = "10.1063/1.460039",
language = "English",
volume = "94",
pages = "1295--1305",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "ACOUSTICAL SOC AMER AMER INST PHYSICS",
number = "2",

}

TY - JOUR

T1 - TIME-DEPENDENT HARTREE-FOCK 2ND-ORDER MOLECULAR-PROPERTIES WITH A MODERATELY SIZED BASIS SET .2. DISPERSION COEFFICIENTS

AU - Spackman, Mark

PY - 1991/1/15

Y1 - 1991/1/15

N2 - Time-dependent coupled Hartree-Fock frequency-dependent polarizabilities are used to obtain ab initio dipole-dipole C6, dipole-quadrupole C8, and triple-dipole nu, dispersion coefficients. The moderately sized 6-31G (+ sd + sp) basis set optimized for calculation of molecular static dipole polarizabilities has enabled the computation of dispersion coefficients for a wide variety of molecules containing atoms up to chlorine. Results are presented for 48 molecules including benzene, cyclohexane, SF6, and CCl4. Appropriate scaling of 6-31G (+ sd + sp) results for C6 and nu enables the prediction of these coefficients to within 3% of experimental estimates that are based on dipole oscillator strength distributions. Results for the mean static quadrupole polarizability CBAR(0) and C8 dispersion coefficient are presented for nondipolar molecules and the origin dependence of C8 is investigated.

AB - Time-dependent coupled Hartree-Fock frequency-dependent polarizabilities are used to obtain ab initio dipole-dipole C6, dipole-quadrupole C8, and triple-dipole nu, dispersion coefficients. The moderately sized 6-31G (+ sd + sp) basis set optimized for calculation of molecular static dipole polarizabilities has enabled the computation of dispersion coefficients for a wide variety of molecules containing atoms up to chlorine. Results are presented for 48 molecules including benzene, cyclohexane, SF6, and CCl4. Appropriate scaling of 6-31G (+ sd + sp) results for C6 and nu enables the prediction of these coefficients to within 3% of experimental estimates that are based on dipole oscillator strength distributions. Results for the mean static quadrupole polarizability CBAR(0) and C8 dispersion coefficient are presented for nondipolar molecules and the origin dependence of C8 is investigated.

KW - OSCILLATOR-STRENGTH DISTRIBUTIONS

KW - RANGE INTERACTION COEFFICIENTS

KW - STATISTICAL THERMODYNAMIC INVESTIGATIONS

KW - NON-EMPIRICAL CALCULATION

KW - BODY PERTURBATION-THEORY

KW - ATOM ATOM POTENTIALS

KW - ENERGY COEFFICIENTS

KW - MULTIPOLE MOMENTS

KW - DIPOLE PROPERTIES

KW - EFFECTIVE STATES

U2 - 10.1063/1.460039

DO - 10.1063/1.460039

M3 - Article

VL - 94

SP - 1295

EP - 1305

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -