Theoretical study of the low-lying electronic states of diatomic antimony oxide including the spin-orbit coupling effect

Abstract

In this paper, accurate determinations of electronic structures and spectroscopic features for the Λ−S and Ω low-lying electronic states of SbO are investigated by highly correlated ab initio calculations. Energies of twenty-four Λ−S states corresponding to the first two dissociation asymptotes, as well as the lowest twelve Ω states, are obtained and then used to construct their potential energy curves. Spectroscopic constants and vibrational states for all bound states are determined and are consistent with experimental data. The spin-orbit coupling effect has introduced a minor impact on the electronic states of SbO. Additional calculations for the low-lying electronic states of PO, AsO and BiO are also carried out to further verify the computational accuracy of SbO. Our derived results for these VA group oxides are in reasonable agreement with available experimental data. In addition, emission spectra of the excited Ω states to the ground one are simulated. The predictive results are anticipated to serve as guidelines for further research such as assisting laboratorial detections and analyzing the observed spectrum of SbO.