Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes
Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes
复制标题
金属二聚体及其醋酸盐配合物磁相互作用的理论研究
DOI：
10.1016/s0277-5387(01)00593-9
复制
发表时间：
2001
期刊：
影响因子：
2.6
通讯作者：
K. Yamaguchi
中科院分区：
文献类型：
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作者：
Y. Kitagawa;T. Kawakami;Y. Yoshioka;K. Yamaguchi
The electronic states of the typical metal dimers and their metal–acetate complexes (metal=Cr(II), Cu(II) and Mo(II)) were investigated by using the hybrid density functional theory (DFT) methods. The magnetic interactions between the metal atoms in naked metal dimers and their metal–acetate complexes were elucidated by calculating the effective exchange integrals (Jab). Several hybrid DFT methods were applied to naked metal dimers and their metal–acetate complexes to investigate the interactions between metal atoms. Natural orbital and molecular orbital analysis were also performed to clarify the characteristics of the metal–metal interactions.
K.Yamaguchi：“由三重亚甲基和四重氮原子组成的介观磁簇中有效交换相互作用的从头算尺寸一致计算”Bull.Chem.Soc.Jpn。
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