H+ClF→HCl+F微观分支反应机理的从头算分子轨道法研究

An Ab Initio MO Study of the Microscopic Branching Mechanism for Reaction H+ClF→HCl+F

用从头算分子轨道法对反应 H+CIF→HCl+F的势能面进行了系统的研究.在势能面上找到了与该反应相应的两个过渡态,并通过对从这两个过渡态出发的内禀反应坐标的分析,得出了H与CIF生成HCI的反应途径存在着微观分支的结论.同时又由H以不同角度进攻ClF中Cl原子—端反应势垒的变化情况,对势能面上出现分支的原因作出了解释.

An ab initio MO study was performed to investigate the potential energy surface forreaction H+ ClF→HCl + F. Two transition states were found on this surface and from each of them an IRC calculation was followed. With all the information we have got, we come to the conclusion that there are two minimum energy paths for the formation of HCl. Potential energy barriers were determined with H attacking Cl atom of ClF at various angels, and by doing so, we have explained the reason for microscopic branching on the potential energy surface.