AB-INITIO CI STUDY OF THE ELECTRONIC-SPECTRUM OF THE INTERSTELLAR FREE-RADICAL CP

被引:16
|
作者
GU, JP
BUENKER, RJ
HIRSCH, G
机构
[1] Bergische Universität-Gesamthochschule Wuppertal, Fachbereich 9, Theoretische, Gaussstrasse 20
关键词
D O I
10.1016/0301-0104(94)00108-1
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
Thirteen electronic states of the interstellar free radical CP have been studied by ab initio MRD-CI calculations, most of them for the first time. All the doublet and quartet states studied are found to be bound states. The molecular constants of all these states, the first five vibrational levels of the six lowest-lying states and the transition probabilities between these levels are also reported. The calculations indicate that there are three quartet states which lie below the experimentally reported B 2SIGMA+ state but have not yet been observed.
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收藏
页码:39 / 45
页数:7
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