CALCULATION OF IONIZATION-POTENTIALS BY CONFIGURATION INTERACTION AND PERTURBATION METHODS

被引：3

作者：

BACSKAY, GB

机构：

[1] Department of Theoretical Chemistry, University of Sydney

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1979年 / 15卷 / JAN期

关键词：

D O I：

10.1016/0368-2048(79)87021-8

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Using the direct CI method perturbation corrections to the Koopmans ionization energies have been obtained up to order 10 for the molecules CN- and H2O. The results are compared with those from the fully converged CI and Bk-type calculations. The convergence of the perturbation series is found to be quite slow although substantial improvement is possible using a variation-perturbation method. © 1979.

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页码：113 / 118

页数：6

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