摘要
采用密度泛函理论B3LYP方法在6-31G(d,p)水平上对手性螺烯分子的几何构型进行优化.在得到稳定几何构型后,用ZINDO-SOS方法计算了这些分子的二阶非线性光学系数.结果表明,含有生色团的螺烯分子二阶非线性光学系数并非与基态偶极矩成正比关系,二阶非线性光学系数的大小与螺烯分子中生色团的空间排列方式有关.选择合适的双电荷转移的方向能够显著增强螺烯分子的二阶非线性光学效应.
The geometries of a series of chiral helicenes were optimized using density functional theory B3LYP method at the 6-31G（d ,p ）level.Based on the obtained stable molecular configuration,the ZINDO-SOS method was adopted to calculate the second-order nonlinear optical coefficients of these molecules.From the re-sults,the second-order nonlinear optical coefficients βμ were not proportional to the ground state dipole mo-ments.The second-order nonlinear optical coefficients of the helicenes were spatial arrangement dependent of the substituents.The second-order nonlinear optical responses were enhanced significantly when the orientions of the double charge transfer are appropriate.
出处
《信阳师范学院学报（自然科学版）》
CAS
北大核心
2016年第3期347-350,共4页
Journal of Xinyang Normal University(Natural Science Edition)
基金
国家自然科学基金项目(11504315)
河南省教育厅项目(12B140014)
关键词
二阶非线性光学性质
手性
态求和
second-order nonlinear optical property
chirality
sum-over-states
