Calculation of spectroscopic constants for O^{-}_2 containing spin-orbit coupling

In the study, the potential energy curves and spectral constants of Λ-S and Ω states were calculated using the MRCI+Q method based on ab initio calculations. It was found that the potential barrier of the 12Σg+ state was caused by avoiding crossing with the 22Σg+ state.

Different basis set calculations were used for the a4Σu- state, and it was found that the size of the basis set directly affects the depth of the first potential well of the a4Σu- state. This dataset mainly includes one file, which is the potential energy curve data ("data,. xlsx"; Excel) for Λ-S state, a4Σu- different basis sets, Ω=7/2, Ω=5/2, Ω=3/2, Ω=1/2, Ω=-1/2, namely Figure 1, Figure 3, Figure 4, and Figure 5 in this article.