物理化学学报 >> 1991, Vol. 7 >> Issue (04): 404-408.doi: 10.3866/PKU.WHXB19910406

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过渡金属化合物能谱的理论计算

沈伊民; 李伯符; 孙家钟   

  1. 吉林大学理论化学研究所，长春 130023
  • 收稿日期:1990-02-27 修回日期:1990-06-18 发布日期:1991-08-15
  • 通讯作者:

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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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)。

关键词: 不可约张量, 多电子状态, 正八面体过渡金属络合物, d-d跃迁

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