摘要
运用 Ａ Ｍ１ 和 Ｐ Ｍ３ 两种 Ｓ Ｃ Ｆ Ｍ Ｏ 方法，通过能量梯度全优计算给出了１４ 种１ － 烷基环己硅烷衍生物液晶化合物分子的稳定几何构型、电子结构和生成热、偶极矩、电离能等分子性质．
AM 1 and PM 3 SCF MO Calculations have been performed to obtain stable molecular geometrical configuration of 14 1-Alkyl Silicacyclohexane Liquid Crystal Compounds by energy gradient completed opfimization.The electronic structures and some molecular properties(formation heat、dipole moment and ionization energy) are also obtained.The calculated results are discussed in detail relating the organic electronic theory.
出处
《四川师范学院学报（自然科学版）》
1999年第3期255-259,262,共6页
Journal of Sichuan Teachers College(Natural Science)
关键词
液晶化合物
电子结构
量子化学
环己硅烷衍生物
Alkyl Silicacylohexane Liquid Crystal compounds,AM 1 meathod,PM 3 meathod,electronic structre.
