中国物理B ›› 2008, Vol. 17 ›› Issue (1): 255-258.doi: 10.1088/1674-1056/17/1/044
马恒1, 孙瑞芝1, 刘玉芳1, 李振新2
Ma Heng(马恒)a)†, Sun Rui-Zhi(孙瑞芝)a), Li Zhen-Xin(李振新)b), and Liu Yu-Fang(刘玉芳)a)
摘要: Temperature dependence of ratio between dielectric anisotropy and order parameter of fluorinated nematic liquid crystal is investigated by using a semi-empirical molecular orbital package that can accurately calculate an angle between molecular dipole moment and long axis. We optimize the molecular conformations with three semi-empirical Hamiltonians AM1, PM3 and PM5, and then make a comparison between computational results and experimental measurements. It is shown that the results obtained from AM1 method are in good agreement with the measurements. The present study offers an applicable method to predict the dielectric properties of liquid crystal material.
中图分类号: (Molecular and microscopic models and theories of liquid crystal structure)