IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES FOR A SPACIALLY NONDEGENERATE DOUBLET STATE IN A 2ND-ORDER ELECTRON PROPAGATOR APPROACH

被引：12

作者：

ALBERTSEN, P

JORGENSEN, P

机构：

[1] Department of Chemistry, Aarhus University

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 07期

关键词：

D O I：

10.1063/1.437899

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 identification of poles in approximate electron propagator calculations on open shell systems has been analyzed. The electron propagator consistent through second order in electronic repulsion has been derived for a 2Σ reference state. Calculations are performed on Li, Na, and BeH and the accuracy of the result is comparable to the one obtained for closed shell systems. © 1979 American Institute of Physics.

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页码：3254 / 3263

页数：10

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