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By using QCISD(T)/aug-cc-pvtz method, the equilibrium geometry of LiO2 molecule has been calculated. The possible electronic state and the reasonable dissociation limit of the ground state of LiO2 molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of LiO2(C2V,X2A2) molecule was derived by many-body expansion theory.
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