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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Prif Awduron:	Ana Maria Toader, Bogdan Frecus, Corneliu Ioan Oprea, Maria Cristina Buta
Fformat:	Artigo
Iaith:	Inglês
Cyhoeddwyd:	MDPI AG 2023-06-01
Cyfres:	Physchem
Pynciau:	ligand field models lanthanide ions angular overlap model (AOM) holohedrization effect multiconfiguration methods density functional theory (DFT)
Mynediad Ar-lein:	https://www.mdpi.com/2673-7167/3/2/19
Tagiau:	Ychwanegu Tag Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!