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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (7): 652-658. 上一篇    下一篇

研究论文

配合物Cr(CN) ,Co(CN) , COF 光谱的Xα理论研究

刘韩星;李伯符;孙家钟   

  1. 武汉工业大学新材料研究所;吉林大学理论化学研究所
  • 发布日期:1993-07-15

The study of the spectra of complexes Cr(CN) ,Co(CN) , COF by the improved MS-Xαmethod

LIU HANXING;LI BAIFU;SUN JIAZHONG   

  • Published:1993-07-15

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应用考虑重叠修正项多重散身Xα自洽场方法,详细研究其重叠修正项对过渡金属配合物分子的价电子轨道的影响,进一步利用不可约张量方法,发展一种求解多体Schrodinger方程的方法. 将该方法应用于计算Cr(CN) ,Co(CN) , COF 的d-d跃迁能,其结果优于其它理论方法的计算结果.计算结果还表明Xα方法中重叠修正项对多体问题有一定的影响.

关键词: 氧化物, 钴络合物, 不可约表示, 发射谱, 铬络合物, Ｘα-散射波自洽场法

The influence of the overlapping term on the valence mol. orbitals of transition-metal complexes is studied with the assistance of improved MS-X method. Based on Xa multiple scattering one-electron wave functions, a way for solving the many-electron Schroedinger equation by means of irreducible tensor is reported. As the application, the anal. of the spectra of transition-metal complexes Cr(ON)63-, Co(CN)63-, CoF63- are presented. The results show that the overlapping term is necessary for the calculation of the spectra of transition-metal complexes.

Key words: OXIDE, COBALT COMPLEX, IRREDUABLE REPRESENTATION, EMISSION SPECTRA, CHROMIUM COMPLEX, SELF-CONSISTENT-FIELD SCATTERED X\A\ METHOD

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