@Article{JAMS-6-3,
author = {Siyuan, Liu and Zhai, Hongsheng},
title = {Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling},
journal = {Journal of Atomic and Molecular Sciences},
year = {2015},
volume = {6},
number = {3},
pages = {197--205},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.070515.081115a},
url = {https://global-sci.com/article/74273/ab-initio-calculation-on-the-low-lying-excited-states-of-bse-cation-including-spin-orbit-coupling}
}