Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 9296-9308
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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−. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468796
Permalink
|
Location |
Call Number |
Expected |
Availability |