A theoretical study of the excited electronic states of the molecular ion BBr
作者:
GAP-SUE KIM,
DAVID M. HIRST,
期刊:
Molecular Physics
(Taylor Available online 1997)
卷期:
Volume 90,
issue 1
页码: 43-47
ISSN:0026-8976
年代: 1997
DOI:10.1080/002689797172840
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A comprehensive theoretical treatment is presented of the low-lying electronic states of the molecular ion BBr+correlating with the two lowest dissociation asymptotes B+(1S) Br(2P) and B(2P)+Br+(3P). All-electron CASSCF+CI calculations have been made with averaged atomic natural orbital basis sets. Spectroscopic constants are calculated for the bound states but are in disagreement with an experimental analysis in the literature of a2Πr→ X2Σ+system. It is suggested that a re-examination of the spectroscopy of this species would be worthwhile.
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