Species with negative electron affinity and standard DFT methods. Finding the valence anions.

PUIATTI, M.;VERA, D. M. A.; PIERINI, A. B.

Royal Society of Chemistry

Año: 2008 vol. 10 p. 1394 - 1394

font size="1" face="AdvTimes-b"> Recently, we have shown that traditional bound-electron DFT models are reliable enough to reproduce negative electron affinities (EA) within a few meV, as long as the valence anion state is found, but they seem to fail in predicting the lowest EA when the ground anion state obtained is non-valence, which holds the extra electron in a diffuse orbital around the molecule; here we propose an alternative approach for finding the valence anion state, based on the stabilization exerted by a polar solvent; the methodology yields correct EA values (i.e. beyond the Koopman’s theorem app