SnCl分子基态及低激发态光谱性质的理论研究

Theoretical study on the spectral properties of the ground and low-lying excited states of SnCl molecules

利用高精度的多参考组态相互作用方法(MRCI)对SnCl分子体系的三个解离极限所对应的23个Λ-S态进行研究.计算中,内壳层-价壳层的电子关联效应(CV)和自旋-轨道耦合效应(SOC)也同时被考虑进去.为了使计算的能量具有大小近似一致,计算中还考虑了Davidson校正.根据理论计算得到的本征能量,绘制出SnCl分子最低三个解离极限对应的23个Λ-S态的势能曲线(PECs).求解核运动的径向Schrödinger方程得到束缚态的光谱常数,结果与前人实验数据相符.此外,还计算了23个Λ-S态的电偶极矩(DMs).基于理论计算得到的激发态到基态之间和低激发态之间的跃迁偶极矩(TDMs)以及电子态之间的Franck-Condon Factors(FCFs)因子,计算了束缚激发态的辐射寿命.

The high-precision multi-reference configuration interaction(MRCI)method was employed to investigate the 23Λ-S states corresponding to the lowest three dissociation limits of the SnCl molecular system.The calculation also considered the inner shell-valence shell electron correlation effect(CV)and spin-orbit coupling effect(SOC).To ensure approximate consistency in calculated energies,Davidson correction was considered.The potential energy curves(PECs)of these 23Λ-Sstates,associated with the lowest three dissociation limits of SnCl molecules,were plotted.By solving the radial Schrodinger equation,spectroscopic constants of bound states were determined,which were in good agreement with previous experimental result.Furthermore,electric dipole moments of these 23L-Sstates were computed.Based on transition dipole moment(TDMs)between excited and ground states as well as Franck-Condon Factor between electronic states,radiative lifetimes of bound excited state were obtained.