Bg. Johnson et al., A DENSITY-FUNCTIONAL STUDY OF THE SIMPLEST HYDROGEN ABSTRACTION REACTION - EFFECT OF SELF-INTERACTION CORRECTION, Chemical physics letters, 221(1-2), 1994, pp. 100-108
Twenty-four different local and gradient-corrected density functional
methods were used in a study of the reaction H+H-2-->H-2+H. Barrier he
ights were calculated with a large basis set. The results were compare
d to those obtained by ab initio methods and experiment. It was found
that conventional Kohn-Sham methods consistently and significantly und
erestimate the reaction barrier. In particular, the local spin-density
approximation (LSDA) in unmodified form completely fails, predicting
H-3 to be a stable species. However, the inclusion of a self-interacti
on correction restores the correct qualitative features of the potenti
al surface, and generally leads to reasonable results when pairing a g
radient-corrected exchange functional with a correlation functional.