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 |