摘要
本文根据对称操作不可能改变原子轨道化学属性的原则,首先按化学属性将平移周期性轨道基归类为所属线群对称操作算符的不变子集,然后对不变子集进行对称分析,将电子能带进行表征,从而简化了准一维高聚物链或晶体分子柱的线群理论分析,使之对复杂的对象进行群论分析在实践上成为可行。作为例子,本文对吡咯及噻吩高聚物的电子能带进行了表征,并利用表征结果对载流子的运动骨架加以说明。
In the present paper, according to the principle that the operators of a line group for a polymer make the chemical properties of atomic orbitals unchanged, we have divided the translational periodic orbital base set of polymer into base subsets with different chemical prop- erties which are invariant under the symmetric operate of the line group. And then the base subsets are divided into smaller baes subsets in terms of the atomic orbital environment. All these base sets and subsots can characterize the energy bands equivalently, so that we can use the elementary base subsets to characterize bands with less effort than the base sets. As examples, the energy bands of polypyrrole and polythiophene have been characterised with some invariant base subsets. Furthermore, the charge carrier skeleton has been represented with the character- ized results of the highest occupied bands.
