GaH(D,T)分子基态结构与势能函数

Structure and potential energy function of the ground state of GaH(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考虑基组6-311++G(3df,3pd)计算优化了GaH(D,T)分子基态X1Σ+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得很好.

In this paper, the structure and dissociation energy of the ground state of GaH （D, T） is investigated by quantum mechanical ab initio method in the QCISD/6-311 ＋ ＋ G（3df,3pd） and QCISD（T）/6-311 ＋ ＋ G（3df,3pd） level. Based on the theory of atomic and molecular statics, the dissociation limit for the ground state （ X^1∑ ） of GaH （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.