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过渡态理论假定:对于一个一步反应,从反应物到产物的过程中要经过一过渡态;表现在势能面上即为从一个极小点经过一阶鞍点到达另一极小点的过程.但是最近关于势能面反应途径分叉的理论和相关实验研究表明这个假设并不当然成立.势能面上的分叉是指沿着反应途径进行到某一点时,出现新的反应途径的现象.由此而产生的化学反应称之为势能面上的分叉反应,对于一类最为广泛存在的分叉反应,根据发生分叉的位置可以有如下的三种模式:
The transition state theory assumes that for a one-step reaction, a transition from the reactant to the product takes place, that is, on the potential energy surface, from one minimum point to the other via the first saddle point. Recent theoretical and experimental studies on the bifurcation of the potential energy surface reaction pathways suggest that this assumption does not happen by any means. The bifurcation of the potential energy surface refers to the appearance of new reaction pathways along the reaction path at a certain point. The resulting chemical reaction is called the bifurcation reaction on the potential energy surface. For the most widespread bifurcation reaction, there are three modes according to the position where the bifurcation occurs: