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

Abstract

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.