ELECTRONIC-STRUCTURE AND POTENTIAL-ENERGY SURFACES OF THE ETHYLENE RADICAL-CATION AT AND IN THE VICINITY OF THE 90-DEGREES-TWISTED FORM

被引：7
|
作者：
TAKAHASHI, O
KIKUCHI, O
机构：
[1] Department of Chemistry, University of Tsukuba
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期
关键词：
D O I：
10.1063/1.466612
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 potential energy surfaces of the ethylene radical cation near the 90 degrees-twisted form were clarified by an appropriate configuration interaction calculation. A characteristic conical intersection between the ground doublet and the first excited doublet states at a D-2d 90 degrees-twisted geometry was revealed. It was found that spin-charge separation occurs suddenly near the twist angle of 90 degrees. The effect of substitution on the shape of the potential energy surfaces is also discussed.
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页码：1350 / 1352
页数：3
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