School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, China.
Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jan 5;224:117413. doi: 10.1016/j.saa.2019.117413. Epub 2019 Jul 23.
The twelve Λ-S electronic states of the first four dissociation limits of the MgSb molecule have been examined at the icMRCI+Q level employing basis sets of quintuple-ζ quality. The potential energy curves, vibrational levels and spectroscopic constants of the species have been investigated. The permanent dipole moments of the interested states are derived, and the transition dipole moments, Einstein emission coefficients, radiation lifetimes and Franck-Condon factors between selected states are also determined. Four Λ-S states of the first two dissociation limits split into seven Ω states under the effect of spin-orbit coupling. Characterizations of the MgSb low-lying Ω states are performed for the first time. In addition, the results and relevant data provided in this work on MgSb are compared with the antimony-IIA group and magnesium-VA group diatomic species. It is anticipated that this work will shed some light on further investigations of MgSb and other antimony-IIA group systems.
已经在 icMRCI+Q 水平上检查了 MgSb 分子的前四个离解极限的十二个 Λ-S 电子态，使用了 quintuple-ζ 质量的基集。研究了物种的势能曲线、振动能级和光谱常数。推导了感兴趣态的永久偶极矩，并确定了选定态之间的跃迁偶极矩、爱因斯坦发射系数、辐射寿命和 Franck-Condon 因子。前两个离解极限的四个 Λ-S 态在自旋轨道耦合的影响下分裂成七个 Ω 态。首次对 MgSb 的低能 Ω 态进行了特征描述。此外，本文还比较了 MgSb 的结果和相关数据与 IIA 族和 VA 族二原子物种的结果和相关数据。预计这项工作将为进一步研究 MgSb 和其他 IIA 族系统提供一些启示。
