Details

Autor(en) / Beteiligte

• Bally, Thomas
• Sastry, G. Narahari

Titel

Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (43), p.7923-7925

Ort / Verlag

American Chemical Society

Erscheinungsjahr

1997

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.