Spectroscopic constants and potential energy curves of AsF

被引：11
|
作者：
Latifzadeh, L
Balasubramanian, K
机构：
[1] Dept. of Chemistry and Biochemistry, Arizona State University, Tempe
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 250卷 / 02期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(95)01416-0
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：
Spectroscopic constants and potential energy curves of 21 electronic states of AsF are computed using the complete active space self-consistent field (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) and multireference singles and doubles configuration interaction (MRSDCI) methods. The computed spectroscopic constants agree with the experimental values for the observed states.
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页码：171 / 177
页数：7
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