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. 2018 Sep 5;202:368-375. doi: 10.1016/j.saa.2018.05.043. Epub 2018 May 12.
Theoretical investigations for NaMg have been performed on the icMRCI + Q level employing basis set of quintuple-ζ quality with corrections of core-valence correlation and scalar relativistic effect. The geometrical parameters, potential energy curves, vibrational energy levels, spectroscopic constants for the eight Λ-S states, with respect to the lowest four dissociation limits, are investigated. Through the spin-orbit coupling effect, these states split into fourteen Ω states. The permanent dipole moments, transition dipole moments, Einstein emission coefficients, radiative lifetimes and Franck-Condon factors for all Ω states are studied. The feasibility of performing laser cooling of NaMg has also been discussed. Our predictive results are anticipated to serve as guidelines for further researches on NaMg.
采用 quintuple-ζ 质量的基组，并进行了核价关联和标量相对论修正，对 NaMg 进行了 icMRCI+Q 水平的理论研究。研究了与最低四个离解极限相对应的八个 Λ-S 态的几何参数、势能曲线、振动能级、光谱常数。通过自旋轨道耦合效应，这些态分裂成十四个 Ω 态。研究了所有 Ω 态的永久偶极矩、跃迁偶极矩、爱因斯坦发射系数、辐射寿命和 Franck-Condon 因子。还讨论了对 NaMg 进行激光冷却的可行性。我们的预测结果可望为进一步研究 NaMg 提供指导。
