Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals
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Zbiri, Mohamed
Inorganic Chemistry Department, University of Fribourg, Switzerland
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Atanasov, Mihail
Inorganic Chemistry Department, University of Fribourg, Switzerland - Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
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Daul, Claude A.
Inorganic Chemistry Department, University of Fribourg, Switzerland
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Garcia-Lastra, Juan Maria
Departamento de Fisica Moderna, Universidad de Cantabria – Facultad de Ciencias, Santander, Spain
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Wesolowski, Tomasz A.
Département de Chimie, Université de Genève, Switzerland
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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... Show more…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/299657