Evolution of the spin state of a 3d ion in a pyramidal complex
Evolution of the spin state of a 3d ion in a pyramidal complex
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金字塔复合体中 3d 离子自旋态的演化
DOI：
10.1063/1.2127888
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发表时间：
2005
影响因子：
0.8
通讯作者：
Y. Pashkevich
中科院分区：
文献类型：
--
作者：
E. Zhitlukhina;K. Lamonova;S. M. Orel;Y. Pashkevich
研究了金属3d离子在金字塔MeO5环境中的自旋态演化。研究了具有3D6(Fe2+，Co3+)和3D4(Mn3+，Cr2+)组态的金属离子。研究了金属离子从S=0到S=1和S=2的自旋态随金属离子的有效电荷Zef和氧离子的位移的变化。检查了作为配体位移大小和对称性的函数的自旋态的稳定性。研究了呼吸模扭曲、三维离子沿Z轴的位移、金字塔基面的Jahn-Teller扭曲和金字塔平面的凹槽扭曲。结果表明，不同类型的扭曲产生与三种类型的自旋态变化相对应的项的不同行为。结果表明，金属离子3D4构型的配合物MeO5的自旋态对呼吸模扭曲和Jahn-Teller效应最为敏感。
The evolution of the spin state of a metallic 3d ion in a pyramidal MeO5 environment is studied. Ions of metals with 3d6 (Fe2+,Co3+) and 3d4 configurations (Mn3+,Cr2+) are studied. The change in the spin state of the metal ion from S=0 to S=1 and S=2 with a variation of the effective charge Zeff of the metal ion and the displacements of the oxygen ions is investigated. The stability of the spin state as a function of the magnitude and symmetry of the displacements of the ligands is checked. Breathing-mode distortions, displacements of the 3d ion along the Z axis, Jahn-Teller distortions of the basal plane of the pyramid, and fluting distortions of the plane of the pyramid are studied. It is shown that different types of distortions produce different behaviors of the terms corresponding to a change in the spin states of all three types. It is found that the spin state of the coordination complex MeO5 with the 3d4 configuration of the metal ion is most sensitive to breathing-mode distortions and Jahn-Teller...