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Assessing Quantum Calculation Methods for the Account of Ligand Field in Lanthanide Compounds

We obtained thorough insight into the capabilities of various computational methods to account for the ligand field (LF) regime in lanthanide compounds, namely, a weakly perturbed ionic body and quasidegenerate orbital multiplets. The LF version of the angular overlap model (AOM) was considered. We...

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Kaydedildi:
Asıl Yazarlar: Ana Maria Toader, Bogdan Frecus, Corneliu Ioan Oprea, Maria Cristina Buta
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: MDPI AG 2023-06-01
Seri Bilgileri:Physchem
Konular:
ligand field models
lanthanide ions
angular overlap model (AOM)
holohedrization effect
multiconfiguration methods
density functional theory (DFT)
Online Erişim:https://www.mdpi.com/2673-7167/3/2/19
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