Chemical Physics Letters, Vol.429, No.1-3, 8-12, 2006
Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization
The calculated lanthanide contraction in the title systems is typically 18-21 pm of which about 9-23% comes from relativistic effects. A pronounced 4f hybridization is found for LuF3 using three different relativistic methods of calculation. Large lanthanide nuclear quadrupole coupling constants are predicted for the molecular trilialides. (c) 2006 Elsevier B.V. All rights reserved.