摘要
利用有限场／ＰＭ３方法计算了以三氟甲基做为吸电子基团衍生物的生成热、偶极矩、极化率、和一、二阶超极化率。计算结果与实验值符合得较好。同时讨论了β和λｍａｘ之间的均衡，以及与ΔＥ（ＬＵＭＯ－ＨＯＭＯ）和μ的关系。
Finite Field/PM3 calculation of the heat of formation, dipole moments, polarizabilities, first order hyperpolarizabilities and second order hyperpolarizabilities of 4 trifluoromethyl stilbene derivatives suggest that these compounds are good candidates for SHG materials. The second order optical nonlinearities and transparencies trand off,the relationshop between β and ΔE (LUMO HOMO) and μ are discussed.
基金
国家自然科学基金
