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聚乙二炔链中的电子激发态是一个非常复杂的问题,由于它是少数几个难得的、具有良好结晶的有机聚合物之一,对于检验分子量子理论是一个理想的有机聚合物体系。它也具有特殊的光学和输运性质,故引起了人们极大的兴趣。假定聚乙二炔链中的π电子和σ电子可分开处理,对于σ电子,利用半经典的弹性理论,对于π电子,从紧束缚哈密顿(Hamiltonian)出发,利用格林函数方法求解其基态和低能激发态,对处于2ev的电子激发态进行了详细的讨论,并成功地解释了反射谱等光学特性。
The electron-excited state in the poly-ethynylene chain is a very complex issue. Since it is one of the few rare, well-crystallized organic polymers, it is an ideal organic polymer system for the detection of molecular quantum theory. It also has special optical and transport properties, it has aroused great interest. Suppose the π-electron and the σ-electron in the poly-ethynylene chain can be treated separately. For the σ-electron, using the semi-classical elastic theory, for the π-electron, starting from the tight Hamiltonian, Low-energy excited state, electron excited state at 2ev was discussed in detail, and successfully explained the optical properties such as reflection spectrum.