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- W3023081688 abstract "Using a DFT based Ligand Field treatment (LFDFT) of the electronic structure of Co(II) and Cu(II) porphyrins (CoP and CuP) we analyse the origin of their EPR spectra. From a comparison between theoretical result on Co model clusters (CoP and CoP–ZnP dimer) we conclude that the g-tensor values are very sensitive to the axial coordination which stabilizes a 2A1 ground state in good agreement with experimental data. In contrast, DFT overestimates Cu–ligand covalency, leading to large discrepancy with experiments, and hence the orbital contribution to the computed g-values is too small. Using a numerical adjustment of nuclear charge for Cu, a good agreement between the computed and the experimental g-tensor values is observed. The influence of the DFT functional on the calculated g-tensor is also discussed." @default.
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- W3023081688 date "1967-09-01" @default.
- W3023081688 modified "2023-10-14" @default.
- W3023081688 title "Local mode absorption from hydrogen ytterbium pairs in calcium fluoride" @default.
- W3023081688 doi "https://doi.org/10.1016/0038-1098(67)90406-1" @default.
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