B_2分子A^3Σ_u^-X^3Σ_g^-带系振子强度的理论计算

Theoretical Calculation of Oscillator Strenth of A^3Σ_u^-X^3Σ_g^- of B_2 Molecule

选用STO-4G双ζ的扩展基组,用MCSCF方法结合CI计算,得到B_2分子基电子态(X^3∑_g^-)和第一激发电子态(A^3∑_u^-)的波函数。在偶极近似下,计算了该分子A^3∑_u^-—X^3∑_g^-带系的振子强度,其值为0.00124。

Using STO-4G double ζ expansive basis, the wave functions of the ground state ( X3∑8-) and the first exciting state ( A3∑u-) of B2 molecule have been found with the methods of MCSCF and CI. The oscillator strenth of A3∑u--X3∑g- of B2 molecule has obtained by using couplepole approximation. The value is 0.00124.