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本文采用CNDO/S-CI方法结合微扰理论,计算了苯的一系列衍生物的第一超极化率,结果表明,共轭有机分子的非线性光学性质与其分子结构有密切关系。
In this paper, the first hyperpolarizability of a series of derivatives of benzene was calculated by CNDO / S-CI combined with perturbation theory. The results show that the nonlinear optical properties of conjugated organic molecules are closely related to their molecular structures.