【摘要】 采用LACO SCFabinito晶体轨道方法计算了聚吡咯、β取代甲基聚吡咯平面构型及它们扭曲 30°、6 0°、90°时的导带和价带结构 ,对扭曲角度同能隙、离子化势、最高占据带之间的关系进行了分析 ,较好地解释了结果 .更多还原

【Abstract】 In this paper,the coplanar polypyrrole (PPY),poly(3 methyl)pyrrole(PMPY) and their stereo partners with ring torsion angles 30°,60°,90°are calculated by using LCAO SCF ab initio crystal method.The band structures of this system are discussed and analyzed.The charge distribution of the system are also discussed on the basis of Mülliken population analysis.Our results are well consistent with the experimental and other theoretical results.更多还原