Nuclear distortion of the equidistant arrangement in trans-polyacetylene, (CH)x
Nuclear distortion of the equidistant arrangement in trans-polyacetylene, (CH)x
复制标题
反式聚乙炔 (CH)x 中等距排列的核畸变
DOI：
10.1002/qua.560180240
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发表时间：
1980
影响因子：
2.2
通讯作者：
A. Ažman
中科院分区：
文献类型：
--
作者：
M. Kertész;J. Koller;A. Ažman
对称性破缺的Hartree-Fock解的出现可能表明晶格的不稳定性取决于电荷密度波（CDW）的对称性。在聚乙炔的情况下，（CH）x，我们已经发现这样的解决方案具有非对角CDW。指出了这种不稳定性与Peierls不稳定性的主要区别。正确的（对称）切断直接空间中的相互作用（“有限邻居的近似”）的重要性被强调。的势能曲线的反式（CH）x和等电子（HCN）x周围的等距配置的基本差异示出。
The occurrence of broken-symmetry Hartree-Fock solutions may indicate instability of the lattice depending on the symmetry of the charge-density wave (CDW). In case of polyacetylene, (CH)x, we have found such solutions having an off-diagonal CDW. It is pointed out that this sort of instability is principally different from the Peierls instability. The importance of correct (symmetrical) cutoff of interactions in direct space (“finite neighbor's approximation”) is emphasized. A basic difference in the potential-energy curve of trans-(CH)x and the isoelectronic (HCN)x around the equidistant configuration is shown.