Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (04): 404-408.doi: 10.3866/PKU.WHXB19910406

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Theoretical Stury of Electronic Structures of Some Octahedral Transition Metal Complexes

Shen Yi-Min; Li Bo-Fu; Sun Jia-Zhong   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1990-02-27 Revised:1990-06-18 Published:1991-08-15
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Abstract: An irreducible tensor method based on restricted Hartree-Fock method for calculating many-electron states and energy levels of valence electron system is presented. By means of this method, the electronic structures of the following octahedral transition metal complexes have been studied: CrCl_6~(3-), CrF_6~(3-), CrO_6~(9-), Cr(H_2O)_6~(3+), Cr(NH_3)_6~(3+), Cr(CN)_6~(3-). The calculated excitation energies agree with the observed ones within several kcm~(-1).

Key words: Irreducible tensor, Many-electron state, Octahedral transition metal complex, d-d Transition