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.

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。