Incorrect dissociation behavior of radical ions in density functional calculations

被引:304
作者
Bally, T
Sastry, GN
机构
[1] Institut de Chimie Physique de l'Université, CH-1700 Fribourg, Perolles
关键词
D O I
10.1021/jp972378y
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 current lineup of popular density functional theories, in particular those based on Becke's exchange functionals, fail to predict a correct dissociation behavior in radical ions where charge and spin must be separated (model: H-2(.+)) or where both must be localized on one fragment (model: He-2(.+)). The repercussions of this on the location of certain transition states on radical ion potential energy surfaces are pointed out.
引用
收藏
页码:7923 / 7925
页数:3
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