标题:
无偶极矩八极分子一阶超极化率的理论计算Theoretical Studies of First Hyperpolarizabilities of Octopolar Molecules without Dipole Moments
作者:
曾薇
关键字:
八极分子, 一阶超极化率, 溶剂效应, 从头算Octopolar Molecule; First Hyperpolarizability; Solvent Effect; Ab Initio
期刊名称:
《Applied Physics》, Vol.1 No.2, 2011-08-09
摘要:
对4个无偶极矩的八极分子(1,3,5-triazine and 1,3,5-tricyano-benzene derivatives with the donor groups 4-N, N-diethylaminophenyl and 4-N, N-diethlaminophenylethynyl)的静态一阶超极化率β0 进行了理论计算。先在HF/D95V水平计算了一阶超极化率，比较好地重现了实验值的变化趋势。然后根据模型分子的计算，考察了电子相关效应和溶剂效应对分子非线性光学性质的影响。在假设电子相关效应和溶剂效应对相似体系的超极化率的影响幅度有相似性的基础上，粗略估计了这四个大的八极分子的一阶超极率，得到与实验值趋势一致的结果。
A theoretical study of static first hyperpolarizabilities of four octopolar molecules without dipole moments, 1,3,5-triazine and 1,3,5-tricyano-benzene derivatives with the donor groups 4-N, N-diethylamino- phenyl and 4-N, N-diethlaminophenylethynyl, are reported. The series of molecules have been calculated at level HF/D95V. The trend of the calculated values is the same as those obtained by experiment. The electric correlation and solvent effects are estimated from smaller model molecules calculation based on assuming that these effects are same for the model and real molecules.