Application to Crystals
Application to Crystals
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在晶体中的应用
DOI：
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发表时间：
1978
期刊：
影响因子：
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通讯作者：
A. Julg
中科院分区：
文献类型：
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作者：
A. Julg
考虑到晶体是一个大分子，我们可以假设，在进行自洽场处理后，产生属于晶格对称群的离域分子轨道，因此具有平移网络对称性，然后可以通过适当的幺正变换来局部化这些轨道。对于有限大小的分子，可以得到：(1)不同原子核周围的定域轨道，与孤立原子的内部原子轨道一致；(2)一个或多个原子核周围的定域轨道，与经典意义上的孤对或键相对应；(3)最终也可以得到不可定域的分子轨道。
Considering the crystal as a giant molecule, one could suppose that after having performed an self-consistent field (SCF) treatment, which yields delocalized molecular orbitals belonging to the group of lattice symmetry and therefore possessing translational network symmetry, one can then localize these orbitals by suitable unitary transformation. As with the molecules of finite size, one would obtain: (1) localized orbitals around diverse nuclei, identifying themselves with the inner atomic orbitals of isolated atoms, (2) localized orbitals around one or more nuclei, corresponding to lone pairs or to bonds, in the classical sense, and (3) eventually also molecular orbitals that are not localizable.