基态O_4的分析势能函数

THE ANALYTICAL POTENTIAL ENERGY FUNCTION FOR GROUND-STATE O_4

本文利用最近的理论计算结果,导出了基态O_4的多体项展式分析势能函数。根据势能函数,求得O_4(D_(2d))平衡态解离为基态O_2分子的活化能为16.2kcal/mole;反式O_4分子是一个鞍点。

An analytical potential energy function for the ground state X1A of O4 has been derived, which reproduces the most recently theoretical calculations. From the potential surface, the actival energy is predicted as 16.2 kcal/mole for the dissociation of O4 (D2d) to the two O2 limit.