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Spin-orbit coupling included all-electron MRCI+Q calculation on excited states of the SbCl molecule
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-05-23 , DOI: 10.1016/j.jqsrt.2020.107080
Xiaohui Zhou , Rong Guo , Xiaomei Zhang , Yufang Liu

In this paper, all-electron relativistic MRCI+Q calculation has been carried out on electronic and spectroscopic properties of SbCl. In present calculation, total 34 Λ-S and 74 Ω have been reliably characterized for the first time. The lowest three Λ-S states X3Σ, a1Δ, and b1Σ+ possess a rather deep potential well, and resulting spectroscopic constants are consistent with experiments. The spin-orbit coupling (SOC) effect is considered with the state interaction method, and then the accuracy of computation is further improved. The SOC induced predissociations of a1Δ and b1Σ+ are illuminated by using spin-orbit matrix elements. It is found that the SOC effect is substantial for SbCl. The effect gives rise to a more complicated structure of electronic states. Transition properties of SbCl are estimated. R-dependent transition dipole moments (TDMs) are obtained at the MRCI level. Both a1Δ-X3Σ and b1Σ+-X3Σ borrow TDMs from spin-allowed Λ-S transitions via SOC. The lifetimes of a1Δ and b1Σ+ are determined at a millisecond (ms) level.



中文翻译:

自旋轨道耦合包括SbCl分子激发态的全电子MRCI + Q计算

本文对SbCl的电子和光谱性质进行了全电子相对论MRCI + Q计算。在目前的计算中,首次可靠地表征了总的34Λ-S和74Ω。最低的三个Λ-S状态X 3 Σ - ,一个1 Δ,和b 1 Σ +拥有一个相当深的势阱,以及所得光谱常数与实验一致。利用状态相互作用法考虑了自旋轨道耦合效应,进一步提高了计算精度。一个的SOC诱导predissociations 1 Δ和b 1 Σ +通过使用自旋轨道矩阵元素照亮。发现SbCl的SOC效应是显着的。这种影响导致电子状态的结构更加复杂。估计了SbCl的过渡性质。在MRCI级别获得R相关的跃迁偶极矩(TDM)。两者1 Δ-X 3 Σ -和b 1 Σ + -X 3 Σ -从经由SOC自旋容许Λ-S转变借TDMS。一个的寿命1 Δ和b 1 Σ +以一毫秒(ms)级确定。

更新日期:2020-05-23
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