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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-06-01
|
| Series: | Physchem |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-7167/3/2/19 |