LiO_2(C_(2V),X^2A_2)分子的结构与势能函数

The structure and potential energy function of LiO_2(C_(2V),X^2A_2) molecule

使用二次组态相互作用方法,在aug-cc-pvtz基组水平上对LiO2(C2V,X2A2)基态分子进行了几何优化,得到了它的平衡几何构型和力常数.根据原子分子反应静力学原理得到可能的电子状态和离解极限.应用多体展式理论方法推导出了LiO2(C2V,X2A2)基态分子的解析势能函数.

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, X^2A2 ） molecule was derived by many-body expansion theory.