TRIPLET-SINGLET SPLITTING OF THE ALKALI-METAL CLUSTERS - EXAMPLE OF THE LI-6 CLUSTERS

被引：28

作者：

KOUTECKY, J

BOUSTANI, I

BONACICKOUTECKY, V

机构：

[1] Institut für Physikalische und Theoretische Chemie, Freie Universität Berlin, Berlin

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1990年 / 38卷 / 02期

关键词：

D O I：

10.1002/qua.560380210

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 influence of the geometry on the specifics of the electronic structure of Li6 clusters is studied in detail, since planar and three‐dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated. Copyright © 1990 John Wiley & Sons, Inc.

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页码：149 / 161

页数：13

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