A theoretical study of the excited electronic states of the molecular ion BBr

Gap Sue Kim; David M. Hirst

doi:10.1080/002689797172840

A theoretical study of the excited electronic states of the molecular ion BBr

Gap Sue Kim, David M. Hirst

Dharma College

University of Warwick

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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 ²Π_r → X ²Σ⁺ system. It is suggested that a re-examination of the spectroscopy of this species would be worthwhile.

Original language	English
Pages (from-to)	43-47
Number of pages	5
Journal	Molecular Physics
Volume	90
Issue number	1
DOIs	https://doi.org/10.1080/002689797172840
State	Published - 1 Jan 1997

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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.",

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AB - 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.

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JO - Molecular Physics

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A theoretical study of the excited electronic states of the molecular ion BBr

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