PSEUDOROTATION IN CLF3

被引：11

作者：

MINYAEV, RM

机构：

[1] Institute of Physical and Organic Chemistry, Rostov State University

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85954-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Paths of the internal pseudo-rotation in ClF3 have been calculated with the help of ab initio methods (STO 6-31G* basis sets). It has been shown that the pseudo-rotation passes via the Y-shaped planar C2v transition state with an activation barrier of 37.1 kcal/mol. The ClF3 potential energy surface has D3h Symmetry in the area of pseudo-rotation.

引用

页码：203 / 207

页数：5

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