Journal article

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals

  • Zbiri, Mohamed Inorganic Chemistry Department, University of Fribourg, Switzerland
  • Atanasov, Mihail Inorganic Chemistry Department, University of Fribourg, Switzerland - Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
  • Daul, Claude Inorganic Chemistry Department, University of Fribourg, Switzerland
  • Garcia-Lastra, Juan Maria Departamento de Fisica Moderna, Universidad de Cantabria – Facultad de Ciencias, Santander, Spain
  • Wesolowski, Tomasz A. Département de Chimie, Université de Genève, Switzerland
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  • Chemical Physics Letters. - 2004, vol. 397(4-6), p. 441-446
English Ligand field splitting energies of lanthanides Ln³⁺ (Ln = from Ce to Yb) in octahedral environment are calculated using the Hohenberg–Kohn theorems based orbital-free embedding formalism. The lanthanide cation is described at orbital level whereas its environment is represented by means of an additional term in the Kohn–Sham-like one-electron equations expressed as an explicit functional of two electron densities: that of the cation and that of the ligands. The calculated splitting energies, which are in good agreement with the ones derived from experiment, are attributed to two main factors: (i) polarization of the electron density of the ligands, and; (ii) ion–ligand Pauli repulsion.
Faculté des sciences et de médecine
Département de Chimie
  • English
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