Theoretical investigation of optical and paramagnetic resonance spectra of [NiF6]4− clusters with orthorhombic symmetry

The local structure of [NiF6]4− clusters with orthorhombic symmetry (D2h point group) are determined quantitatively from the unified investigations of the ground state absorption spectra by diagonalization of 45 × 45 complete energy matrix for 3d8 configuration and the EPR parameters by use of high-order perturbation method.