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在AM1和INDO/CI方法的基础上,按完全态求和公式编制了计算二阶非线性光学系数β_((?))的程序,并进行了有关分子设计的研究,即在的基础上,考察在苯环和醌环上分别引入不同取代基对二阶非线性光学性质的影响。结论是在苯环上引入推电子基团对增大β有利,引入受电子基团对增大β不利;而在醌环上的结果则相反。对上述结果所反映的规律性在微观上进行了解释。最后设计出两个二阶非线性光学系数较大的分子。
On the basis of the AM1 and INDO / CI methods, the program of calculating the second-order nonlinear optical coefficient β _ ((?)) Is compiled according to the complete state summation formula, and the related molecular design is studied. The effects of introducing different substituents on the benzene rings and quinone rings on the second-order nonlinear optical properties were investigated. The conclusion is that introduction of an electron donating group on the benzene ring is advantageous for increasing β, introducing electron accepting groups for increasing β, whereas on the quinone ring the opposite is true. The regularities reflected in the above results are explained microscopically. Finally, two second-order nonlinear optical coefficients are designed.