화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.43, 7923-7925, 1997
Incorrect dissociation behavior of radical ions in density functional calculations
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.