Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
The Journal of Physical Chemistry A1997Vol. 101(43), pp. 7923–7925
Citations Over TimeTop 10% of 1997 papers
Abstract
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: H2•+) or where both must be localized on one fragment (model: He2•+). The repercussions of this on the location of certain transition states on radical ion potential energy surfaces are pointed out.
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