Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling
Year: 2015
Author: Siyuan Liu, Hongsheng Zhai
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 197–205
Abstract
The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction is used to calculate $BSe^+$ ion at the level of aug-cc-PVQZ basis set. The calculated electronic states, including four triple and two quintuple $Λ$-$S$ states, are correlated to the dissociation limit of $B^+(^1S_g)+Se(^3P_g)$ and $B(^2P_u)+Se+(^4S_u).$ The states of $^3\Pi$(II) and $^3Σ^-$(II) from the dissociation limit of $Se^+(^4S_u)+B(^2P_u)$ both have double well and spectroscopic properties are studied. Various curve crossing are revealed, which could lead to the predissociation of the $X^3\Pi$ and $^5\Pi$ states and the possible predissociation pathway are analyzed. Spin-orbit coupling interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire six $Λ$-$S$ states to split into 21 Ω states. This is the first time spin-orbit coupling calculation of $BSe^+.$ The potential energy curves of the $Λ$-$S$ and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. Then the spectroscopic constants of bound $Λ$-$S$ and Ω states were obtained, which have never been observed in experiment.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.070515.081115a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 197–205
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: Potential energy curve Spin-orbit coupling effect (SOC) Spectroscopic constants.