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螺旋高分子不仅具有平移对称性,而且有转动对称性.我们用一种新的线性组合方法 LCAO/TO-LCTO/HO-LCHO/PO(T——translation-periodic,H——periodic)推导了螺旋对称高分子的久期方程,使它的建立和求解都大为简化,并使其阶数从 n×P(n 为螺旋轴的重数,也表示平移单元中包含的螺旋单元数;P 为每个螺旋单元中的原子轨道数)降为 P 阶.本文还制定了直接解复广义本征值问题的 EHMO 计算方案.以聚乙烯和聚乙炔为例做了电子能带结构的计算.
The helical polymers not only have translational symmetry but also rotational symmetry.We derive from a new linear combination method LCAO / TO-LCTO / HO-LCHO / PO (H - periodic) The secular equation of a helix symmetric polymer greatly simplifies its construction and solution, and makes its order from n × P (n is the number of helix axes, which also means the number of helical units contained in the translation unit; P Is the number of atomic orbitals in each helical element) is reduced to order P. In this paper, an EHMO calculation scheme for directly solving the generalized eigenvalue problem has also been developed. The calculation of the electronic band structure of polyethylene and polyacetylene has been done.