Theoretical investigation on the low-lying electronic states of diatomic magnesium bismuthide including the spin-orbit coupling effect

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Di-Meng MaoSong Li

Abstract

High-level ab initio computations have been performed to investigate molecular structures, potential energy curves, vibrational energy levels and spectroscopic constants for twelve Λ-S states of the first four dissociation limits of MgBi. Characterizations of seven Ω states, corresponding to the first and the second Λ-S dissociation limits, have been explored for the first time. The spin-orbit coupling effect is revealed to have introduced a significant impact on the pattern of these electronic states and interactions among them. Our predictions for molecular structures and spectroscopic constants of MgBi are compared with available data of other magnesium-group 18 family species. Regular tendencies of these parameters are clearly exhibited when the group 18 atom is replaced by another one in the group. Information associated with transition dipole moments, Franck-Condon factors, vibrational branching ratios and radiative lifetimes between the Ω states are obtained and their transitional properties are analyzed and discussed. The results and data determined in this work are expected to guide and assist laboratorial detections of MgBi and to extend our understanding for the magnesium-group 18 species.

References

Jan 10, 2001·Journal of Molecular Spectroscopy·K D SetzerR J Buenker
Nov 3, 2010·The Journal of Chemical Physics·Rebecca O FullerAllan J McKinley
Aug 8, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Song LiYan Chen
Aug 3, 2017·The Journal of Chemical Physics·Thomas S HearneAllan J McKinley
May 29, 2018·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Song LiNing Wang
Oct 12, 2018·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Ning WangSong Li
May 7, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Nian LuSong Li

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Citations

Jun 7, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Wen-Qi WuSong Li

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