过渡金属化合物能谱的理论计算

THEORETICAL STUDY OF ELECTRONIC STRUCTURES OF SOME OCTAHEDRAL TRANSITION METAL COMPLEXES

本文提出了在限制Hartree-Fock方法计算的单电子分子轨道基础上计算分子价电子体系能谱和多电子状态的不可约张量方法,并利用这种方法,计算了过渡金属化合物CrCl_6^(3-),CrF_6^(3-),CrO_6^(9-),Cr(H_2O)_6^(3+),Cr(NH_3)_6^(3+),Cr(CN)_6^(3-)的d-d跃迁能谱,计算结果与实验基本符合,误差一般为1～2kcm^(-1),只有个别情况为3.9kcm^(-1)。

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).