单分子反应IRC解析（Ⅱ）─甲酰胺氢迁移中的电荷变化

The IRC Analysis of Uninolecular Reaction:(Ⅱ)The Change of the Net Charge along IRC in the Hydrogen-migration Reaction of Formamide

本文在文献［１］基础上，用内禀反应坐标法（ＩＲＣ）讨论了甲酰胺氢迁移反应的电荷变化。

The hydrogen-migration reaction fo formamide has been investigated by ab inition calculation using RHF/4-31G basis set.The change of the net oharge along the reaction path is presented. The analysis with IRC has indicated that the reaction is concerted, the life time of the transition state is short and the transition stale is tight type.