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

Abstract

In this paper,the structure and dissociation energy of the ground state of BiH （D,T） are investigated by quantum mechanical ab initio method in the level QCISD/ LanL2DZ methods. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state （X3Σ-）　of BiH　（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.