【摘要】 采用从头算abinitio Hartree_Fock/6₃1G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.更多还原

【Abstract】 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 6₃1G 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 β. So we consider that this series of compounds are worthy of being studied further.更多还原