论文部分内容阅读
本文指出,具有周期性结构的共轭分子 LCAO MO 分子轨道系数可以分解为两个因子,一个为反映原子轨道的几何位置的相位因子,一个为反映原子轨道的性质及原子结构情况的物理因子.相位因子是由原子在分子中的几何位置完全确定的因子.它可以容易地写出来.利用这个结果,可以使分子的久期行列式简化为周期性结构单元的久期行列式.本文还指出直链共轭分子可以当作单环共轭分子计算.我们计算了晕苯、聚省、聚苯及迫位稠合联苯等共轭分子的单电子能谱与分子轨道.前三个分子的计算同文献是一致的,后一个分子的计算未见文献报导.
This paper points out that the molecular orbital coefficient of the LCAO MO with a periodic structure can be decomposed into two factors, one is the phase factor that reflects the geometric position of the atomic orbital and the other is the physical factor that reflects the properties of the atomic orbital and the atomic structure. The phase factor is a factor that is completely determined by the geometric position of the atom in the molecule and it can be easily written out. Using this result, the secular determinant of a molecule can be reduced to the secular determinant of a periodic structural unit. The linear conjugated molecules can be calculated as mononuclear conjugated molecules.We calculated single electron energy spectra and molecular orbital of conjugated molecules such as corundum, polythiophene, polybenzene and biphasic fused biphenyls.The first three molecules The calculation is consistent with the literature, the calculation of the latter molecule has not been reported in the literature.