摘要
采用从头算abinitio Hartree_Fock/6_31G方法,对以3_苯基香豆素为母体的香豆素系列衍生物分子进行了几何优化,计算了它们的分子二阶非线性光学系数β值,分析了其分子结构、取代基类型和取代位置对β值的影响,并对计算结果所反映的规律性进行了探讨.
The molecular structure of a series of coumarin derivatives were optimized and their second-order nonlinear optical polarizabilities（β） were calculated by the restricted Hartree-Fock （RHF） ab initio level with the 6-31G basis set in Gamess package. The results include both the distribution of charges in the ground and the excitated state and β under the external field （λ = 1064nm）. It is revealed that this kind of compounds have fairly large second-order polarizabilities. Moreover, there is close relation between the best structures and the high values of ft. So we consider that this series of compounds are worthy of being studied further.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第2期723-728,共6页
Acta Physica Sinica
基金
江苏省科技厅基金(批准号:BK2005118)资助的课题.~~
关键词
3-苯基香豆素
非线性光学
二阶效应
从头算
电荷转移
3-phenyl coumarin, nonlinear optical, second-order polarizability, ab initio, charge transfer
