The spatial extent of the V state of ethylene and its relation to dynamic correlation in the Cope rearrangement

被引：61

作者：

Davidson, ER

机构：

[1] Department of Chemistry, Indiana University, Bloomington

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 15期

关键词：

D O I：

10.1021/jp952794n

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 classical problem of the extent of Rydberg-valence mixing for the V state of ethylene is re-examined using a large basis set and several different approaches to selecting configurations. The results are interpreted in terms of the general need for dynamic sigma-pi correlation in pi-electron systems. The effect of dynamic correlation on the activation energy of the Cope rearrangement is especially noted.

引用

页码：6161 / 6166

页数：6

共 42 条

[1]

BARTLETT R, 1995, MODERN ELECTRONIC ST, V2

[2] INTERPRETATION OF OPEN-SHELL SCF CALCULATIONS ON T AND V STATES OF ETHYLENE [J].