An ab initio MO study of the microscopic branching mechanism for reaction H+ClF→HCl+F

被引：0

作者：

Chen, L ^{[1
]}

Pan, YM ^{[1
]}

Cai, ZS ^{[1
]}

Zhao, XZ ^{[1
]}

机构：

[1] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China

来源：

ACTA CHIMICA SINICA | 1998年 / 56卷 / 05期

关键词：

chlorine fluoride; ab initio calculation; potential energy surface; microscopic branching mechanism;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An ab initio MO study was performed to investigate the potential energy surface for reaction 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.

引用

页码：439 / 444

页数：6

共 8 条

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