Spin and bonding properties and optical spectra of octahedral transition metal complexes using the multiple scattering Xα method

Spin-polarized multiple scattering calculations using scaled local exchange are performed for the following octahedral clusters: TiF63−, CrF63−, CrCl63−, MnF62−, MnF64−, FeF63−, NiF62−, NiF64−, and NiCl64−. Good agreement is obtained with EPR and NMR measurements of transferred hyperfine interactions. fσ is found to be larger than fπ even for the d3 systems. For the optical spectrum the method predicts the shift quite well when Cl is substituted for F.