Calculation of the Dipole Moments for Transition Metal Complexes by Valence Bond Method (I). Calculation of the Dipole Moments for Octahedral [M()O3S3] Type Complexes [M() = V(), Cr(), Mn(), Fe(), Co(), Ru(), Rh() and Os()]

[摘要] A valence bond method of calculation of the dipole moments for octahedral (M(III)03S3) type complexes are developed, using dZsp3 hybrid orbitals of the central metal ions and the single basis set orbital of ligands. (M (III) =V (III), Cr (III), Mn (III), Fe (III), Co (III), Ru (III), Rh (III) and OS (III)). In this method the mixing coefficient of the valence basis sets for the central metal ion with the appropriate ligand orbitals is not required to be the same, differently from the molecular orbital method. The valence bond method is much more easier to calculate the dipole moments for octahedral complexes than the approximate molecular orbital method and the calculated results are also in the range of the experimental vaues.

[学科分类] 化学（综合）