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ELECTRONIC-STRUCTURE OF (GAAS)2

被引：61
作者：
BALASUBRAMANIAN, K
机构：
[1] Department of Chemistry, Arizona State University, Tempe
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(90)80050-N
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 space self-consistent field (CASSCF) followed by multireference singles+doubles CI (MRSDCI) calculations are carried out on (GaAs)2. Several isomers (rhombus, linear, trapezium) are considered as probable structures. The ground state of (GaAs)2 is found to be of 1Ag symmetry with an equilibrium structure of a rhombus (re(GaAs) = 2.68 Å, re(AsAs) = 2.3 Å. Analysis of the bonding orbitals reveals multiple bonding between the As atoms in the rhombus structure. © 1990.
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页码：58 / 62
页数：5
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