Electron affinities of the light atoms in self-interaction corrected LDA
Résumé
We report values for the electron affinities of the light atoms (Z < 36 ) calculated in the local-density approximation (LDA) to the density-functional theory with two different forms of the self-interaction correction. We obtain good agreement with the best available experimental values for the negative ions involving the addition of an s or a p electron to a neutral atom, while the agreement is not good for the negative ions involving the addition of a d electron to a transition metal atom. The values obtained with the form of the self-interaction correction giving better results are compared with very recent values obtained using the Hartree-Fock method and the best available approximations to the correlation energy functionals. Surprisingly the former values turn out to be more accurate than the latter in a number of cases.
Domaines
Articles anciensOrigine | Accord explicite pour ce dépôt |
---|