Formulation of Perturbation Theory for High-conductive Polymers and Biopolymers and its Application to Molecular Design of Polymer

在推广的Huckel方法和从头算SCF方法的层次上，提出了一种迭代转移摄动方法。对该方法进行了编程，并将其应用于聚合物非周期体系。在扩展的Huckel方法的水平上，该方法被应用于非周期聚乙炔系统。第一个例子是碳原子被氮阳离子取代的聚乙炔，第二个例子是与Li原子相互作用的聚乙炔，最后一个例子是具有链间相互作用的聚乙炔体系。对于所有这些系统，我们的微扰方法被发现给优秀的结果，并证明是非常有用的。在从头算SCF方法的水平上，这种微扰被施加到由许多氢分子在一维排列的假想的聚合物系统。虽然在某些情况下难以收敛，但结果也很好。

An Iterative transfer perturbation method was proposed and formulated at the levels of the extended Huckel method and of the abinitio SCF method. The program-mings of this method were carried out and then this method was applied to aperiodic system of polymers. At the level of the extended Huckel method, this method was applied to aperiodic polyacetylene systems. First example is polyacetylene in which a carbon atom was replaced by nitrogen cation, second one is polyacetylene inter-acting with Li atom, and final one is polyacetylene system with interchain-interaction. For all these systems, our perturbation method was found to give excellent results and proved to be very useful. At the level of the abinitio SCF method, this perturbation was applied to the hypothetical polymer system consisting of many hydrogen molecules arranging in one dimension. The result was also found to be excellent although there was difficulty in convergence for some cases.