Density functional calculations of lanthanide oxides

Publisher Website
Google Scholar
Abstract
Density functional (DF) calculations have been performed on LaO, EuO, GdO, YbO and YbF. Gradient-exchange and correlation functionals work satisfactorily in the outer valence shells of these molecules, but less well for the localized lanthanide f-shells. Relativistic corrections to bond lengths, bond energies and vibrational frequencies are of quite different magnitudes and origins. The inner Ln 4f-shell has a fractional electron population in several molecular states. We corroborate the assignment of the 0+ ground state of YbO as configuration mixed Yb2+(f14/f13s)O2−. The effective charge distribution of the lanthanide oxides is at best approximated by Ln+O−.