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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。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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