The structure and potential energy function of LiO 2 ( C 2 V ， X 2 A 2 ) molecule

By using QCISD(T)/aug-cc-pvtz method, the equilibrium geometry of LiO 2 molecule has been calculated. The possible electronic state and the reasonable dissociation limit of the ground state of LiO 2 molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of LiO 2 ( C 2 V ， X 2 A 2 ) molecule was derived by many-body expansion theory.