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1.绪言基元反应的动的解析做为有机化学反应的理论研究的一大分支最近有了很大的发展。可是,关于复杂的多原子的反应如何选取反应坐标对于考察伴随反应分子的结构变化的本质和进行反应路解析仍是一重要的关键性问题。反应坐标做为连结反应物与过渡状态的化学反应径路的基础乃是构筑化学反应理论不可缺少的概念。本文作者之一于1970年提出的内蕴反应坐标(简称 IRC)用之于一些多原子分子的基元反应过程的动力学侧面的解析曾对化学反应他能面的结构做过详细的考察。
1. INTRODUCTION The dynamic analysis of elementary reactions has recently developed as a major branch of the theoretical study of organic chemical reactions. However, how to select the reaction coordinates for complex polyatomic reactions remains an important key issue in examining the nature of the structural changes associated with the reaction molecules and performing the analytical approach. Reaction coordinates as the basis for the chemical reaction pathways linking reactants and transitional states are concepts indispensable to the construction of chemical reaction theory. One of the authors of this paper, in the kinetic side analysis of the elementary reaction process proposed by 1970 for intrinsic reaction coordinates (referred to as IRC) for some polyatomic molecules, has made a detailed examination of the structure of the chemical reaction surface.