PSEUDOROTATION IN CLF3

被引:11
作者
MINYAEV, RM
机构
[1] Institute of Physical and Organic Chemistry, Rostov State University
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
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页码:203 / 207
页数:5
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