ELECTRONIC-STRUCTURE OF BACL

被引：6
|
作者：
MA, ZX
DAI, SS
机构：
[1] Department of Chemistry, Yunnan University, Kunming
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 04期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(90)85051-D
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 electronic structure of the low-lying states X2 Σ+, A′ 2Δ and A 2Π of BaCl is investigated using the complete active space self-consistent-field (CASSCF) method. The spectroscopic parameters (Re, ωe, ωexe, and Te) are determined. The results demonstrate that the A′ 2Δ state is the first excited state and that the 5d AOs of the barium atom have an important effect on the σ-bonding of BaCl. © 1990.
引用
收藏
页码：404 / 407
页数：4
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