ISSN:
1432-2234
Keywords:
Lanthanoid elements
;
Pseudopotentials
;
Ligand field model
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Improved energy-adjusted quasirelativistic pseudopotentials for lanthanoid atoms with fixed valency are presented and tested in molecular calculations for CeO, CeF, EuO, GdO, YbO, and YbF. The pseudopotential calculations treat the lanthanoid 4f shell as part of the core and yield accurate estimates for average bond lengths, vibrational frequencies and dissociation energies of all states belonging to a superconfiguration. Information for each individual state of the considered superconfiguration may be obtained from subsequent ligand field model calculations. The results of this combined pseudo-potential and ligand field approach (PPLFT) are compared to more accurate calculations with ab initio pseudopotentials that include the lanthanoid 4f orbitals explicitly in the valence shell and to available experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01112983
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