旋轨耦合作用下BH分子激发态的特性研究

摘要

The characteristics of ground state X1 Σ + and the first excited state 3 Π of BH under Spin-Orbit Coupling (SOC) have been calculated by using the SO Multi-Configuration Quasi-Degenerate Perturbation Theory ( SOMCQDPT) method. The potential energy curves of the splitting states 3 Π0、 3 Π1 and 3 Π2 of 3 Π have been obtained, and the analytical potential functions of these states have been derived by employing the Murrell-Sorbie function (MS) and the least-square fitting method, then, spectroscopic constants for 3Π0、 3Π1 and 3Π2 have been derived from the M-S function. The vertical excited energies are v[ 2 Π1/2(v = 0) → X2 Π3/2(v = 0)] = 139.6 cm -1 and v [ 3 Π2 ( v = 0) → 3 Π 1 ( v = 0) ] = 0. 005 cm - 1. The analytical potential functions and the spectroscopic data for states 3 Π 0、 3 Π 1 and 3 Π 2 are given for the first time in our calculation.%采用旋轨耦合作用下多组态准简并微扰理论(SO-MCQDPT)研究了BH分子的基态X1∑+和第一激发态3∏的性质,得到了第一激发态3∏的分裂电子态3∏0、3∏1和3∏2的势能曲线;采用Murrell-Sorbie函数和最小法二乘法拟合得到了这3个分裂电子态的解析势能函数,并在此基础上推导出了基态X1∑+和分裂电子态3∏0、3∏1和3∏2的光谱常数,而且得到了分裂态的垂直跃迁能v[3∏1(v=0)→3∏0(v=0)]=25331.116 cm-1和v[3∏,(v=0)→3∏1(v=0)]=0.005 cm-1,这些分裂电子态的解析势能函数和光谱数据均为首次给出.