Zero-Field Splitting in Hexacoordinate Co(II) Complexes
A collection of 24 hexacoordinate Co(II) complexes was investigated by ab initio CASSCF + NEVPT2 + SOC calculations. In addition to the energies of spin–orbit multiplets (Kramers doublets, KD) their composition of the spins is also analyzed, along with the projection norm to the effective Hamiltonia...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-04-01
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| Series: | Magnetochemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2312-7481/9/4/100 |