Structure and potential energy function of the ground state of XY(H, Li, Na)

Abstract

In this paper, the electronic states of the ground state and dissociation limit of XY(H，Li，Na) are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of XY(H，Li，Na) are calculated using DFT(B3LYP) method and Quadratic CI method including single and double substitutions (QCISD). The potential curves are scanned using the QCISD/6-311++G(3df,3pd) method for the ground state. The potential energy function and relevant optical constants (Be，αe，ωe and ωeχe) of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with experimental data.