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Citation: Shen Yi-Min, Li Bo-Fu, Sun Jia-Zhong. Theoretical Stury of Electronic Structures of Some Octahedral Transition Metal Complexes[J]. Acta Physico-Chimica Sinica, ;1991, 7(04): 404-408. doi: 10.3866/PKU.WHXB19910406 shu

Theoretical Stury of Electronic Structures of Some Octahedral Transition Metal Complexes

1.
Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received Date: 27 February 1990
Available Online: 15 August 1991

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).
- Irreducible tensor; Many-electron state; Octahedral transition metal complex; d-d Transition
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