用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究,探讨了取代基效应.计算得到聚茚并茚及其取代物是一类具有较低带隙的半导体.取代基效应表明,吸电子基团的取代使聚合物的电子亲和势增大,而给电子基团的取代则导致电离势减小,但取代基效应不能改变聚合物的半导体性质. The electronic structures of polyindan indene and its substituted derivatives were calculated by self-consistent full-field micro-orbitals and the substituent effects were discussed. It was found that polyindenoin and its derivatives were a kind of low- Bandgap semiconductors.Substituent effects indicate that the substitution of electron-withdrawing groups increases the electron affinity of the polymer while the substitution of electron-donating groups results in a decrease of the ionization potential but the substituent effect does not change the Semiconductor properties.