| 六配位中铬离子不同价态的MS-Xα计算 |
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| 引用本文： | 祝生祥,杨宝成,林远齐,沈仲钧,郑一善,祝继康.六配位中铬离子不同价态的MS-Xα计算[J].物理学报,1992,41(3):471-478. |
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| 作者姓名： | 祝生祥 杨宝成 林远齐 沈仲钧 郑一善 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)同济大学测试中心,上海,200092 |
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| 基金项目： | 上海高等学校青年教师学术基金资助的课题. |
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| 摘 要： | 本文采用自旋极化的MS-Xα方法,以铬离子与氧六配位形成的(CrO6)铬离子为模型,计算铬离子三种价态(Cr2+,Cr3+,Cr4+的电子结构,在D4k群下给出单电子轨道本征值和本征函数、能级分布和光学跃迁,对计算结果作了详细的讨论。
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| 关 键 词： | 铬 离子 掺杂 电子结构 能级分布 |
| 收稿时间： | 1991-03-13 |
MS-Xα CALCULATIONS OF CHROMIUM ION IN DIFFERENT VALENCE STATES WITH SIX LIGANDS |
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| ZHU SHENG-XIANG,YANG BAO-CHENG,LIN YUAN-GI,SHEN ZHONG-JUN,ZHENG YI-SHAN and ZHU JI-KANG.MS-Xα CALCULATIONS OF CHROMIUM ION IN DIFFERENT VALENCE STATES WITH SIX LIGANDS[J].Acta Physica Sinica,1992,41(3):471-478. |
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| Authors: | ZHU SHENG-XIANG YANG BAO-CHENG LIN YUAN-GI SHEN ZHONG-JUN ZHENG YI-SHAN and ZHU JI-KANG |
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| Abstract: | In this paper, the electronic structures of the complex ions (CrO6) in three different valence states of chromium ion (Cr2+, Cr3+, Cr4+) are calculated with the spin-polarized MS-Xaaaa method. The one-electron eignvalues and eignfunctions, the energy levels, and the optical transitions under the D4k symetry are given. The calculated results are discussed comprehensively. |
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