HeH_2~＋体系的势能函数与动力学研究──（一）基态HeH_2~＋的分析势能函数

POTENTIAL ENERGY FUNCTION AND REACTION DYNAMICS FOR HeH_2￣+ SYSTEM(Ⅰ)ANALYTICAL POTENTIAL FUNCTION OF THE GROUND STATE FOR HeH_2￣+

此文首次用ａｈｉｎｉｔｉｏＣＩＤ／６—３１Ｇ法计算了ＨｅＨ２＋（Ｘ２Σ＋）的平衡键长、离解能和谐性力常数。应用简化的多体项展式法，导出了ＨｅＨ２＋（Ｘ２Σ＋）的分析势能函数，考察了势能面的主要特征。

The present peper has calculated the equilibrium geometry, dissociation energy anharmomic force constnts for HeH2+ (X2Σ+) based on CID/6-31G using Gaussian 92, and thenderived it's analytical potential energy function by many-body expansion method.