The high-precision multi-reference configuration interaction(MRCI)method was employed to investigate the 23 Λ-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 23 Λ-S states,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 23 Λ-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.
关键词
SnCl分子/多参考组态相互作用方法/势能曲线/光谱常数
Key words
SnCl molecule/multi-reference configuration interaction method/potential energy curve/spectroscopic constant
维普
万方数据