配合物Cr(CN)^(3-)_6,Co(CN)^(3-)_6,CoF^(3-)_6光谱的Xα理论研究

The Study of the Spectra of Complexes Cr(CN)_6^(3-), Co(CN)_6^(3-), CoF_6^(3-) by the Improved MS-Xα Method

应用考虑重叠修正项多重散射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Schrdinger方程的方法。将该方法应用于计算Cr(CN)_6^(3-),Co(CN)_6^(3-),CoF_6^(3-)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。

The influence of the overlapping term on the valence molecule orbitals of transition-metal complexes is studied with the assistance of improved MS-X method. Based on Xα multiple scattering one-electron wave functions, a way for solving the many-electron Schrodinger equation by means of irreducible tensor is reported. As the application, the analysis of the spectra of transition-metal complexes Cr(CN)_6^(3-), Co(CN)_6^(3-), CoF_6^(3-) are presented. The results show that the overlapping term is necessary for the calculation of the spectra of transition-metal complexes.