DIRECT CALCULATION OF VERTICAL IONIZATION-POTENTIALS BY THE COUPLED-CLUSTER METHOD

被引：1

作者：

BISKUPIC, S ^{[1
]}

KVASNICKA, V ^{[1
]}

KLEIN, R ^{[1
]}

机构：

[1] SLOVAK UNIV TECHNOL BRATISLAVA, DEPT MATH, CS-81237 BRATISLAVA, CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)85298-Q

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 coupled-cluster method in an open-shell version with non-Hermitian model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculated ionization potentials are in good agreement with experiment. © 1990.

引用

页码：33 / 36

页数：4

共 14 条

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