中文摘要：

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）分子基态盖X^1∑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．

英文摘要：

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.