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Intuitive local picture for spin polarization of chemical bonds

机译:直观的化学键自旋极化局部图

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摘要

The spin polarization of chemical bonds near radical centers is investigated by an analytical spin unrestricted Hartree-Fock model with numerical examples. The centroid analysis of localized molecular orbitals is also introduced to obtain an intuitive local picture for the spin polarization. The alternation of spin alignments in molecules are discussed with orbital symmetries and Hund's rule through chemical bonds.
机译:通过解析自旋无限制Hartree-Fock模型和数值示例研究了自由基中心附近化学键的自旋极化。还介绍了局部分子轨道的质心分析,以获得自旋极化的直观局部图像。讨论了分子中自旋排列的交替与轨道对称性和通过化学键的亨德定律。

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