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采用Ｇａｕｓｓｉａｎ９４ Ｗ 程序和相对论有效原子实理论模型优化出ＵＯ２ 分子稳定构型为线性Ｏ—Ｕ—Ｏ（ Ｄ∞ｈ） ，亚稳定构型为Ｕ—Ｏ—Ｏ（ Ｃ∞ｖ） ，计算出平衡核间距和振动频率．然后根据微观可逆性原则，准确地判断了ＵＯ２ 分子的离解极限．运用多体项展式理论方法，导出了基态ＵＯ２ 分子的分析势能函数，绘出其势能面等值图，准确地展现了Ｏ—Ｕ—Ｏ（ Ｄ∞ｈ） 稳定结构和Ｕ—Ｏ—Ｏ（ Ｃ∞ｖ） 亚稳定结构，根据势能面等值图讨论了Ｏ（３Ｐｇ） ＋ ＵＯ 反应和Ｕ＋ Ｏ２（ Ｘ３Σ－ｇ ） 反应的势能面静态特征
The Gaussian94 W program and the theory of relativistic effective atomic theory were used to optimize the stable configuration of UO2 molecule to be linear O-U-O (D∞h) and metastable configuration U-O-O (C∞v) Nuclear pitch and vibration frequency. Then according to the principle of microscopic reversibility, the dissociation limit of UO2 molecule is accurately determined. Using the multi-body expansive theory, the analytical potential energy function of ground-state UO2 molecules is deduced, and the potential energy surface isobtained and the stable structure of O-U-O (D∞h) and U-O-O (C∞v) metastable structure, the static characteristics of potential energy surface of O (3Pg) + UO reaction and U + O2 (X3Σ-g) reaction are discussed according to the potential energy surface contour