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Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin–orbit coupling.
- Source :
- Computational & Theoretical Chemistry; Mar2014, Vol. 1032, p20-26, 7p
- Publication Year :
- 2014
-
Abstract
- Highlights: [•] The electronic states of BrF and BrF<superscript>+</superscript> were calculated with spin–orbit CI method. [•] Spectroscopic constants for bound states of BrF and BrF<superscript>+</superscript> were obtained. [•] The adiabatic and vertical ionization energies of BrF were computed. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1032
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 94697562
- Full Text :
- https://doi.org/10.1016/j.comptc.2014.01.016