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本文采用半经验量子化学计算方法 CNDO/S-CI 并结合微扰理论,编制了计算有机共轭分子二阶极化率的计算程序。
In this paper, a calculation program for calculating the second-order polarizability of organic conjugated molecules is developed by using semi-empirical quantum chemical method CNDO / S-CI combined with perturbation theory.