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• W2154683457 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." @default.
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• W2154683457 date "2004-10-01" @default.
• W2154683457 modified "2023-10-14" @default.
• W2154683457 title "Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals" @default.
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• W2154683457 doi "https://doi.org/10.1016/j.cplett.2004.09.010" @default.
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