NeH_2~＋体系的势能函数与动力学研究──（一）基态NeH_2~＋的分析势能函

POTENTIAL ENERGY FUNCTION AND REACTION DYNAMICS FOR NeH_2￣+ SYSTEM 1. ANALYTICAL POTENTIAL FUNCTION OF THE GROUND STATE FOR NeH_2￣+

首次报道了用ａｂｉｎｉｔｉｏＣＩＤ／６－３１Ｇ法计算的ＮｅＨ＾＋２（Ｘ＾２∑＾＋）的平衡键长，离解能和谱性力常数，应用简化的多体项展式法，导出了ＮｅＨ＾＋２（Ｘ＾２∑＾＋）的分析势能函数，考察了势能面的主要特征。

The present paper has calculated the equilibrium geometry, dissociation energy andharmonic force constants for NeHt (X22+ ) based on CID/6 -- 31G using Gnussian 92,and then derived it'S analytical potential energy function by many--body expansionmethod.