运用AM1和PM3两种SCF-MO方法,通过能量梯度全优化计算,给出4种1-苯基-4-乙基(2′-对取代苯基)环已硅烷类液晶化合物的稳定几何构型,电子结构和分子的基本性质(生成热,偶极矩等),联系有机电子结构理论进行了细致的讨论。 The stable geometry of four kinds of 1-phenyl-4-ethyl (2’-p-substituted phenyl) cyclohexylsilane liquid crystal compounds is obtained by the full energy gradient optimization calculation using two SCF-MO methods AM1 and PM3 Type, electronic structure and the basic properties of molecules (heat, dipole moment, etc.), in connection with the organic electronic structure theory for a detailed discussion.