论文部分内容阅读
本文用LCAO-CO/EHMO方法对噻吩高聚物的类苯结构(Ⅰ)、类等键长结构(Ⅱ)以及类酸结构(Ⅲ)的电子能带、态密度及电荷分布进行了计算。通过对计算结果的分析,探讨了噻吩高聚物导电机理的有关问题。
The LCSO-CO / EHMO method was used to calculate the electronic energy bands, density of states and charge distribution of the benzene-like structures (Ⅰ), the isopheid-like structures (Ⅱ) and the acid-like structures (Ⅲ) Through the analysis of the calculation results, the related problems of the conductive mechanism of thiophene polymers are discussed.