引用本文:
沈伊民, 李伯符, 孙家钟. 过渡金属化合物能谱的理论计算[J]. 物理化学学报,
1991, 7(04): 404-408.
doi:
10.3866/PKU.WHXB19910406
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
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
过渡金属化合物能谱的理论计算
摘要:
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1～2 kcm~(-1), 只有个别情况为3.9 kcm~(-1)。
English
Theoretical Stury of Electronic Structures of Some Octahedral Transition Metal Complexes
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).
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