高聚物中分子相互作用对红外吸收谱的影响

基于扩展SSH模型及动力学演化的方法，通过数值计算研究了链间耦合作用对高聚物吸收谱的影响。计算结果表明，随着链间相互作用的增大，会导致低频吸收边发生红移，这与实验结果一致。进而发现，对于呈电中性的体系，吸收边红移有两种不同的理论根源：第一种情况是带隙减小导致的红移；第二种情况是电子从带间态向导带电子态跃迁导致的吸收边红移。

Interchain interaction effect upon the absorption spectrum in conjugated polymers

Based on an extended Su-Schrieffer-Heeger(SSH) model combined with a dynamical evolution method, a numerical study was presented about interchain interaction effect upon the absorption spectrum in conjugated polymers. It was shown that the absorption edge of low frequency generally has a red shift by increasing the interchain coupling strength, in agreement with experiments. For neutral systems, the red shift in absorption has two kinds of origins. In the first kind, the red shift is related to the reduction of the energy gap. In the second kind, the red shift results from the electronic transition between the subgap states and the conduction band states.