ELECTRONIC STATES OF GA4 AND IN4

被引：10
作者：
BALASUBRAMANIAN, K
FENG, PY
机构：
[1] Department of Chemistry, Arizona State University, Tempe
来源：
JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 10期
关键词：
D O I：
10.1063/1.460294
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：
Complete active space-multiconfiguration self-consistent-field (CAS-MCSCF) followed by configuration interaction calculations, which included up to 250 000 configurations, are carried out on 16 electronic states of Ga4 and In4. Three nearly-degenerate electronic states of 3B3u, 3A(u), and 1A(g) symmetries with rhombus, square, and square geometries, respectively, are found as candidates for the ground states of Ga4 and In4. The tetramers of Ga and In are bound by 1.2 and 1 eV, respectively, compared to the trimers.
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收藏
页码：6664 / 6669
页数：6
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