The normalized Hylleraas variational electron affinity of the hydrogen atom is the fundamental measure of electron correlation. Here we define the Hylleraas constant, Hyl = Ea(H)/Nv (H) = 0.75420375(3)/2  = 0.377101875 eV  and estimate electron affinities of the main group elements, homonuclear diatomics and the G2-1 set. The electron affinities of the rare gases and alkaline earth atoms are less than one Hyl. The values for the G2-1 set are compared to density functional calculations by Burke, values in a 2002 review and semi-empirical SCF calculations.

Electron affinities of main group atoms and diatomics and the theoretical binding energy of the hydride anion

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.