2026-10-13T03:55:35Z https://www.scidb.cn/oai

10.57760/sciencedb.j00213.00076 2024-12-05T16:08:18Z

2024-12-05 Calculation of spectroscopic constants for O^{-}_2 containing spin-orbit coupling doi:10.57760/sciencedb.j00213.00076 en This dataset mainly includes potential energy curve data of Λ-S states and Ω states considering spin orbit coupling corresponding to the two dissociation limits of O2- . 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. Figure 2 in the article is only a partial excerpt of the Λ-S state potential energy curve data, therefore the dataset will not be provided.  spin-orbit coupling; potential energy curve; spectroscopic constant liu Mingjie Tian Yali Wang Yu Li Xiaoxiao He Xiaohu Gong Ting Sun Xiaocong Guo Guqing Qiu Xuanbing Li Chuanliang PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.7498/aps.74.20241435 Science Data Bank