我们用HMO法处理了某些1,4-双[β-(4-取代苯基)乙烯基)苯及1,4-双-[β-(4-取代苯基)乙烯基]2,5-二甲氧基苯化合物,求得了π键分子轨道的能量、电荷密度、键序及自由价。另外,最高占有轨道和最低空轨道之间的能差与其电子光谱(紫外光谱及萤光光谱)之间有较好的线性关系。两个系列的电子光谱与Hammett方程的取代基常数的绝对值之间也有较好的线性关系。 We treated some 1,4-bis [β- (4-substituted phenyl) ethenyl) benzene and 1,4-bis- [β- -dimethoxybenzene compounds, the energy, charge density, bond order and free valence of the π-bond molecular orbital have been obtained. In addition, the energy difference between the highest occupied orbital and lowest empty orbit has a good linear relationship with its electronic spectrum (UV spectrum and fluorescence spectrum). There is also a good linear relationship between the electronic spectra of the two series and the absolute value of the substituent constant of the Hammett equation.