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The electronic structures of complex ion [S2MoS2FeCl2]2- (1) and its fragments MoS42- (2) and FcCl2(3) have been calculated base on the LCAO-HFS method with restricted open shell or closed shell. The interaction between the fragments 3 and 2 and the formation of complex ion 1 have been discussed. It was found that the Fe(Ⅱ) donated electrons to the Mo(Ⅵ)and accepted electrons from the sulphur ligand and that the stability of complex ion 1 is contributed from both direct and indirect interactions through the bridging sulphur atoms. In addtion, the electron transition energies of complex ion 1 were calculated and its electronic absorptions were assigned. It was shown that the calculated wavelengths of the absorption bands are in agreement with the observed ones.
The electronic structures of complex ion [S2MoS2FeCl2] 2- (1) and its fragments MoS42- (2) and FcCl2 (3) have been calculated base on the LCAO-HFS method with restricted open shell or closed shell. The interaction between the fragments It was found that the Fe (II) donated electrons to the Mo (VI) and accepted electrons from the sulfur ligand and that the the stability of complex ion 1 is contributed from both direct and indirect interactions through the bridging sulfur atoms. In addtion, the electron transition energies of complex ion 1 were calculated and its electronic absorptions were assigned.