直链共轭高分子的分子轨道理论(Ⅰ)——应用局部对称性使本征方程分解的两大类型

Local Symmetry for Conjugate Polymers Molecular Orbital Theory on Chain Conjugate Polymers(Ⅰ)——Two Types of Factorized Eigenequation Using Local Symmetry for Chain Conjugtte Polymers

对于具有重复单元的体系,如果利用其一定的周期性将它的能谱或本征值问题分解成若干个因子,不仅使处理和计算工作大为简化,而且有助于清晰地了解它的内部结构,因而一直是一个重要的课题。 F.Bloch在处理晶体中的电子结构时,使用周期性边界条件进行简化^([1]),实质相当于利用旋转对称性。

For two types of straight chain conjugate polymers, the factorizcd representations of HMO cigenequations have been found by using difference equation method and local symmetry. The periodic factor-angular frequency is determined. The results obtained arc described by two theorems.