ausblenden:
Schlagwörter:
Fe(IV)-oxo; High-valent iron; Density functional theory; Ab initio methods
Spectroscopy
Zusammenfassung:
The structure, energies and spectroscopic properties of a simple [FeO(NH3)5]2+ model with ground states 3A2g and 5A1g (in approximate C4v symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states.