TY - JOUR
T1 - Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling
AU - Liu , Siyuan
AU - Zhai , Hongsheng
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 197
EP - 205
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.070515.081115a
UR - https://global-sci.org/intro/article_detail/jams/8248.html
KW - Potential energy curve, Spin-orbit coupling effect (SOC), Spectroscopic constants.
AB - <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>