ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
We have calculated certain dynamic polarizabilities (for both real and imaginary frequencies) for H, He, and H2 and the dispersion-energy coefficients for long-range interactions between them. We have done so in a sum-over-states formalism with explicitly electron-correlated wave functions to describe the states. To be precise, we have determined the dipole (α1), quadrupole (α2), and octupole (α3) polarizabilities of H and He for real frequencies (ω) in a range between zero and the first electronic-transition frequency and for imaginary frequencies (iω) on a 32-point Gauss-Legendre grid running from zero to ħω = 20 Eh, and for H2, we have found the dipole (α), 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 for-malism for the polarizabilities with analytic integration over ω, gave values of C6, C8, and C10 for the atom-atom systems; C06, C26, C08, C28, and C48 for the atom-diatom systems; and C6, C′6 and C″6 for the H2—H2 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(iω), E(ω), and E(iω) for H2 and C08, C48, and C48 for the H—H2 system. © 1993 John Wiley & Sons, Inc.
Zusätzliches Material:
9 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560450403
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