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A theoretical study of the excited electronic states of the molecular ion BBr
- Source :
- Molecular Physics. 90:43-47
- Publication Year :
- 1997
- Publisher :
- Informa UK Limited, 1997.
-
Abstract
- 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 a 2Πr → X 2Σ+ system. It is suggested that a re-examination of the spectroscopy of this species would be worthwhile.
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 90
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi.dedup.....551e87da9c6b983f1d2d45d115ffe77d