Electronic structure and potential energy surfaces of the ethylene radical cation at and in the vicinity of the 90°-twisted form
- 15 January 1994
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (2) , 1350-1352
- https://doi.org/10.1063/1.466612
Abstract
The potential energy surfaces of the ethylene radical cation near the 90°‐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°‐twisted geometry was revealed. It was found that spin‐charge separation occurs suddenly near the twist angle of 90°. The effect of substitution on the shape of the potential energy surfaces is also discussed.Keywords
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