The Effect of Hybridized Atomic Orbitals of Ligands on the Calculated Dipole Moments for Octahedral [M(Ⅲ)O$_3S_3$] Type Complexes

The Effect of Hybridized Atomic Orbitals of Ligands on the Calculated Dipole Moments for Octahedral [M(Ⅲ)O$_3S_3$] Type Complexes

Extended Huckel calculations have been performed to obtain molecular orbital energies and the corresponding eigenvectors for $[M(III)O_3S_3]$ type complexes [M(111) = V(111), Cr(III), Mn(III), Fe(III) and Co(III)] adopting the valence basis set orbital $(nP_z)$ and the hybridized atomic orbital of ligands. The effects of the hybridized atomic orbital of ligands on the calculated dipole moments and 10 $D_q$ values are investigated. The calculated 10 $D_q$ values and dipole moments are close to the experimental values when the hybridized atomic orbital of ligands is used to obtain the eigenvector for $[M(III)O_3S_3]$ type complexes.