Ab initio calculation of ground and low excited state spectroscopic data
and transition properties of SBr+
Abstract
In this paper, the potential energy curves of the Λ-S and Ω states of
SBr+ are reported for the first time, and the spectrum
data of some low excited bound states are obtained. The differences in
the spectrum properties of main group molecules and
SBr+ were compared and analyzed, providing a
sufficient theoretical basis for the subsequent study of main group
molecules. The phenomenon of avoided crossing that occurs in the Ω state
is analyzed, and finally it is concluded that this phenomenon mainly
occurs in the energy region between 20000 cm-1 and
40000 cm-1. Potential transitions in the Ω state
capable of achieving laser cooling of SBr+ are
explored. The Franck-Condon factor, radiation lifetime and Einstein
coefficient between
Χ3Σ-0+
and 21Σ+0+ are
calculated. From the calculation results, we concluded that direct laser
cooling of SBr+ is not feasible. What we have studied
in this paper provides a theoretical basis for subsequent computational
exploration of the spectrum properties of SBr+.