【摘要】 运用量子化学从头算abinitioHF方法对聚对苯撑乙烯齐聚物及其衍生物的几何结构进行了优化 ,分析了前线分子轨道成分 ,确认了电子光谱的跃迁轨道 .计算结果表明 ,聚苯撑乙烯齐聚物及衍生物的电子云分布与其结构密切相关 ,不同取代基修饰下的二聚苯撑乙烯的电子光谱发生红移 ,且随取代基推电子能力加强红移显著 .电子光谱跃迁主要是最高占据轨道向最低空轨道之间的π -π 跃迁 ,计算结果和实验吻合得很好更多还原

【Abstract】 The geometries of Phenylenevinylene and their ramifications have been optimized by using quantum Chemical method ab initio HF. FMO has been analyzed by using the observed spectrum of Phenylenevinylene and their ramifications have been calculated based on the optimized geometries by using CIS. The results indicate that the electronic structure of mode molecular correlates with its geometry. UV-Vis spectra takes place translation under the different substitutional radical. There are some different between the mechanisms of UV-Vis spectrum of the Phenylenevinylene and their ramifications. The results are agreement with experiment results very much.更多还原