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+(1Sg)+Se(3Pg) and B(2Pu)+Se+(4Su). The states of 3Π(II) and 3Σ−(II) from the dissociation limit of Se+(4Su)+B(2Pu) both have double well and spectroscopic properties are studied. Various curve crossing are revealed, which could lead to the predissociation of the X3Π and 5Π 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.