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Title: Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H[sub 2] and the dispersion-energy coefficients for interactions between them

Abstract

The authors have calculated certain dynamic polarizabilities (for both real and imaginary frequencies) for H, He, and H[sub 2] and the dispersion-energy coefficients for long-range interactions between them. This was done so in a sum-over-states formalism with explicitly electron-correlated wave functions to describe the states. To be precise, the authors have determined the dipole ([alpha][sub 1]), quadrupole ([alpha][sub 2]), and octupole ([alpha][sub 3]) polarizabilities of H and He for real frequencies ([omega]) in a range between zero and the first electronic-transition frequency and for imaginary frequencies (i[omega]) on a 32-point Gauss-Legendre grid running from zero to h[omega] = 20 E[sub h], and for H[sub 2], the authors found the dipole ([alpha]), quadrupole (C), and dipole-octupole (E) polarizability tensors for the same real and imaginary frequencies. The dispersion-energy coefficients, obtained by combining the sum-over-states formalism for the polarizabilities with analytic integration over [omega], gave values of C[sub 6], C[sub 8], and C[sub 10] for the atom-atom systems; C[sup 0][sub 6], C[sup 2][sub 6], C[sup 0][sup 8], C[sup 2][sub 8], and C[sup 4][sub 8] for the atom-diatom systems; and C[sub 6], C[sup [prime]][sub 6], and C[sup [double prime]][sub 6] for the H[sub 2]-H[sub 2] system. Nearly all the results are considered tomore » be more reliable than those hitherto published and some have been obtained for the first time, e.g., C(i[omega]), and E(i[omega]) for H[sub 2] and C[sup 0][sub 8] and C[sup 4][sub 8] for the H-H[sub 2] system. 9 tabs.« less

Authors:
;  [1]
  1. Univ. of Ottawa (Canada)
Publication Date:
OSTI Identifier:
6138814
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry; (United States)
Additional Journal Information:
Journal Volume: 45:4; Journal ID: ISSN 0020-7608
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; HELIUM; POLARIZABILITY; HYDROGEN; INTERACTIONS; MATHEMATICAL MODELS; TENSORS; WAVE FUNCTIONS; ELECTRICAL PROPERTIES; ELEMENTS; FLUIDS; FUNCTIONS; GASES; NONMETALS; PHYSICAL PROPERTIES; RARE GASES; 664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)

Citation Formats

Bishop, D M, and Pipin, J. Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H[sub 2] and the dispersion-energy coefficients for interactions between them. United States: N. p., 1993. Web. doi:10.1002/qua.560450403.
Bishop, D M, & Pipin, J. Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H[sub 2] and the dispersion-energy coefficients for interactions between them. United States. doi:10.1002/qua.560450403.
Bishop, D M, and Pipin, J. Fri . "Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H[sub 2] and the dispersion-energy coefficients for interactions between them". United States. doi:10.1002/qua.560450403.
@article{osti_6138814,
title = {Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H[sub 2] and the dispersion-energy coefficients for interactions between them},
author = {Bishop, D M and Pipin, J},
abstractNote = {The authors have calculated certain dynamic polarizabilities (for both real and imaginary frequencies) for H, He, and H[sub 2] and the dispersion-energy coefficients for long-range interactions between them. This was done so in a sum-over-states formalism with explicitly electron-correlated wave functions to describe the states. To be precise, the authors have determined the dipole ([alpha][sub 1]), quadrupole ([alpha][sub 2]), and octupole ([alpha][sub 3]) polarizabilities of H and He for real frequencies ([omega]) in a range between zero and the first electronic-transition frequency and for imaginary frequencies (i[omega]) on a 32-point Gauss-Legendre grid running from zero to h[omega] = 20 E[sub h], and for H[sub 2], the authors found the dipole ([alpha]), quadrupole (C), and dipole-octupole (E) polarizability tensors for the same real and imaginary frequencies. The dispersion-energy coefficients, obtained by combining the sum-over-states formalism for the polarizabilities with analytic integration over [omega], gave values of C[sub 6], C[sub 8], and C[sub 10] for the atom-atom systems; C[sup 0][sub 6], C[sup 2][sub 6], C[sup 0][sup 8], C[sup 2][sub 8], and C[sup 4][sub 8] for the atom-diatom systems; and C[sub 6], C[sup [prime]][sub 6], and C[sup [double prime]][sub 6] for the H[sub 2]-H[sub 2] system. Nearly all the results are considered to be more reliable than those hitherto published and some have been obtained for the first time, e.g., C(i[omega]), and E(i[omega]) for H[sub 2] and C[sup 0][sub 8] and C[sup 4][sub 8] for the H-H[sub 2] system. 9 tabs.},
doi = {10.1002/qua.560450403},
journal = {International Journal of Quantum Chemistry; (United States)},
issn = {0020-7608},
number = ,
volume = 45:4,
place = {United States},
year = {1993},
month = {1}
}