GaH(D,T)分子基态结构与势能函数

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. 关键词： GaH（D T）分子基态 势能函数 Murrell-Sorbie函数

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

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 （X¹Σ⁺）　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.