Theoretica chimica acta

, Volume 85, Issue 6, pp 441-450

First online:

A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds

  • M. DolgAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , H. StollAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , H. PreussAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart

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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.

Key words

Lanthanoid elements Pseudopotentials Ligand field model