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Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals
|Published in||Chemical Physics Letters. 2004, vol. 397, no. 4-6, p. 441-446|
|Abstract||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.|
|Research group||Groupe Wesolowski|
|ZBIRI, Mohamed et al. Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals. In: Chemical Physics Letters, 2004, vol. 397, n° 4-6, p. 441-446. https://archive-ouverte.unige.ch/unige:3614|