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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28.09.2004
Published in:
- 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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4785
- DOI 10.1016/j.cplett.2004.09.010
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299657
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