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本文采用引入外场微扰的ＣＮＤＯ／Ｓ—ＣＩ方法计算了一系列二苯甲酮衍生物的分子二阶非线性光学系数，探讨了取代基的电子性质及取代位置对分子二阶非线性光学系数的影响。
In this paper, the second-order nonlinear optical constants of a series of benzophenone derivatives were calculated using CNDO / S-CI method with the introduction of field perturbation. The effects of the electronic properties and the substitution position on the second-order nonlinear optical coefficient Impact.