2ND-ORDER POLARIZATION PROPAGATOR CALCULATIONS OF DYNAMIC DIPOLE POLARIZABILITIES AND C6 COEFFICIENTS

被引：48

作者：

SAUER, SPA ^{[1
]}

DIERCKSEN, GHF ^{[1
]}

ODDERSHEDE, J ^{[1
]}

机构：

[1] ODENSE UNIV,DEPT CHEM,DK-5230 ODENSE,DENMARK

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 39卷 / 05期

关键词：

D O I：

10.1002/qua.560390504

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The frequency-dependent dipole polarizability, alpha(E), is calculated using the second-order polarization propagator approximation (SOPPA). We have shown how to express alpha-(E) as a function of E2 and thus obtained a form of alpha-(E) that can be used to compute C6-coefficients without invoking complex arithmetic. For He we find that SOPPA recovers a large fraction of the correlation contribution for all frequencies, whereas for H-2 where the correlation contributions are much smaller and also basis set-dependent, we find a less definite trend of SOPPA relative to RPA.

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页码：667 / 679

页数：13

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