从导出基态PuO2分子的电子状态X5Σ+g正确地判断其离解极限出发,采用MP2方法,应用相对论有效原子实模型(RECP)优化出PuO2(X5Σ+g)分子稳定构型为线性OPuO(D∞h),其平衡核间距Re=0.18004nm.同时也计算出振动频率,并优化出存在亚稳态的Pu-O-O(C∞v)构型.使用多体项展式理论方法,导出了基态PuO2分子的分析势能函数.该势能表面准确地再现了O-Pu-O(D∞h)平衡结构和亚稳态的Pu-O-O(C∞v)构型.然后根据势能函数等值图讨论了O(3Pg)+PuO反应的势能面静态特征. Starting from the derivation of the electronic state X5Σ + g of the ground state PuO2 molecule, the MP2 method was used to determine the stable configuration of PuO2 (X5Σ + g) linear OPuO (D∞) using the relativistic effective atomic real model (RECP) h), the equilibrium nuclear spacing Re = 0.18004nm. The vibrational frequency was also calculated and the metastable Pu-OO (C∞v) configuration was optimized. Using the multi-body expansive theoretical method, the ground state PuO2 molecular potential energy function.The surface of potential energy accurately reproduces the O-Pu-O (D∞h) equilibrium structure and the metastable Pu-OO (C∞v) configuration.According to the potential energy function map The static characteristics of potential surface of O (3Pg) + PuO reaction.