BiH(D,T)分子基态结构与势能函数

Structure and potential energy function of the ground state of BiH(D,T)

采用量子力学从头计算方法,运用单双取代二次组态相互作用和单双(三)取代二次组态相互作用并结合LanL2DZ基组,计算优化了BiH(D,T)分子基态X3Σ的结构和离解能.并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应的势能函数.计算得到的光谱常数与实验光谱数据符合很好.

In this paper, the structure and dissociation energy of the ground state of Bill （D, T） are investigated by quantum mechanical ab ~nitio method in the level QCISD/ LanL2DZ methods. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state （X^3∑） of Bill （D, T） is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.