Ab initio investigation on the low-lying electronic states of magnesium antimonide

Published on Jan 1, 2020in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy2.931
· DOI :10.1016/j.saa.2019.117413
Ning Wang1
Estimated H-index: 1
(Yangtze University),
Nian Lu (Yangtze University)+ 4 AuthorsSong Li3
Estimated H-index: 3
(Yangtze University)
Abstract The twelve Λ-S electronic states of the first four dissociation limits of the MgSb molecule have been examined at the icMRCI+Q level employing basis sets of quintuple-ζ quality. The potential energy curves, vibrational levels and spectroscopic constants of the species have been investigated. The permanent dipole moments of the interested states are derived, and the transition dipole moments, Einstein emission coefficients, radiation lifetimes and Franck-Condon factors between selected states are also determined. Four Λ-S states of the first two dissociation limits split into seven Ω states under the effect of spin-orbit coupling. Characterizations of the MgSb low-lying Ω states are performed for the first time. In addition, the results and relevant data provided in this work on MgSb are compared with the antimony-IIA group and magnesium-VA group diatomic species. It is anticipated that this work will shed some light on further investigations of MgSb and other antimony-IIA group systems.
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