Zbiri, Mohamed Atanasov, Mihail Daul, Claude Garcia-Lastra, Juan Maria Wesolowski, Tomasz A. 2004-09-28 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. application/pdf https://folia.unifr.ch/global/documents/299657 https://folia.unifr.ch/documents/299657/files/1_daul_adf.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2004.09.010 info:eu-repo/semantics/openAccess License undefined Chemical Physics Letters. - 2004, vol. 397(4-6), p. 441-446 info:eu-repo/classification/udc/54 Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals http://purl.org/coar/resource_type/c_6501