| (CrO4)络离子中Cr-O距离的研究 |
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| 引用本文： | 祝生祥,杨宝成,林远齐,潘佩聪,祝继康.(CrO4)络离子中Cr-O距离的研究[J].物理学报,1992,41(8):1234-1243. |
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| 作者姓名： | 祝生祥 杨宝成 林远齐 潘佩聪 祝继康 |
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| 作者单位： | (1)华东师范大学物理系,上海200062; (2)上海软件开发中心,上海200031; (3)同济大学物理系,上海200092; (4)中国科学院上海光学精密机械研究所,上海201800 |
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| 基金项目： | 上海高等学校青年教师学术基金;上海青年启明星科学基金 |
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| 摘 要： | 通过MS-Xα方法的计算详细地讨论当Cr—O距离变化时(CrO4)络离子的电子结构和能级分布。给出铬离子三种不同价态(Cr2+,Cr3+,Cr4+)的单电子轨道能量、电荷分布、基态电子组态、低激发态的光学跃迁,以及能级示意图。当配位体与中心离子的距离R≤2?时,用晶场理论得出的结果不能令人满意。这时必须考虑配位体与中心离子距离的影响,以及中心离子(对于过渡族金属离子而言)的4s或4p原子轨道的作用。
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| 关 键 词： | （CrO4）络离子 Cr－O距离 结构 能级 |
| 收稿时间： | 1991-07-13 |
A STUDY ON THE DISTANCE OF Cr-O IN COMPLEX IONS (CrO4) |
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| ZHU SHENG-XIANG,YANG BAO-CHENG,LIN YUAN-QI,PAN PHI-CONG and ZHU JI-KANG.A STUDY ON THE DISTANCE OF Cr-O IN COMPLEX IONS (CrO4)[J].Acta Physica Sinica,1992,41(8):1234-1243. |
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| Authors: | ZHU SHENG-XIANG YANG BAO-CHENG LIN YUAN-QI PAN PHI-CONG and ZHU JI-KANG |
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| Abstract: | In this paper, the electronic structures and energy levels of the complex ion (CrO4) as Cr-O distance changes are analyzed with the spin-polarized MS-Xα method, Under the symmetry Td the one-electron energy levels and eignfunctions, electronic configuration of ground state, optical transitions of lower excited state,and schematic diagram of the energy levels of the three complex ions,(CrO4)6-,(CrO4)5- and (CrO4)4-, are given, When the distance of ligands from the central ion is sma. ller than 2?(R≤2?), the results given by crystal field theory is not satisfactory. In this case, the influence of the distance of ligands from the central ion and the influence of the 4s or 4p atomic orbits in the central ion(transition metal ions to be considered must be taken into aceount.
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