TITLE

# Density functional calculations of lanthanide oxides

AUTHOR(S)
Wang, S. G.; Pan, D. K.; Schwarz, W. H. E.
PUB. DATE
June 1995
SOURCE
Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9296
SOURCE TYPE
DOC. TYPE
Article
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-. Â© 1995 American Institute of Physics.
ACCESSION #
7641921

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