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  • Title: Species with negative electron affinity and standard DFT methods. Finding the valence anions.
    Author: Puiatti M, Vera DM, Pierini AB.
    Journal: Phys Chem Chem Phys; 2008 Mar 14; 10(10):1394-9. PubMed ID: 18309394.
    Abstract:
    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 approximation) by gradually decreasing the dielectric constant of the medium.
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