The Effect of Hybridized Atomic Orbitals of Ligands on the Calculated Dipole Moments for Octahedral [M(¥²)O3S3] Type Complexes

[摘要] Extended Huckel calculations have been performed to obtain molecular orbital energies and the corresponding eigenvectors for [M(�?)O3S3] type complexes [M(111) = V(111), Cr(�?), Mn(�?), Fe(�?) and Co(�?)] adopting the valence basis set orbital (nPz) and the hybridized atomic orbital of ligands. The effects of the hybridized atomic orbital of ligands on the calculated dipole moments and 10 Dq values are investigated. The calculated 10 Dq 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(�?)O3S3] type complexes.

[学科分类] 化学（综合）