Electron affinities of the light atoms in self-interaction corrected LDA

P. Cortona , G. Böbel , F.G. Fumi

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.

Mots clés: density functional theory; electron affinity; negative ions

Domaines: Articles anciens

P. Cortona, G. Böbel, F.G. Fumi. Electron affinities of the light atoms in self-interaction corrected LDA. Journal de Physique, 1989, 50 (18), pp.2647-2657. ⟨10.1051/jphys:0198900500180264700⟩. ⟨jpa-00211090⟩