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
- Univ. of Ottawa (Canada)
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.
- OSTI ID:
- 6138814
- Journal Information:
- International Journal of Quantum Chemistry; (United States), Journal Name: International Journal of Quantum Chemistry; (United States) Vol. 45:4; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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