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采用ＣＮＤＯ／Ｓ－ＣＩ方法编制的程序，对几类氮取代杂环化合物进行二阶极化率计算，从微观上探讨了杂环、取代基等对微观分子二阶非线性光学系数的影响．认为：我们所设计的化合物具有很高的分子微观二阶极化率，环的掺杂以及取代基的性质影响二阶极化率．为寻找优质非线性光学材料提供了理论依据．
Using the program compiled by CNDO / S-CI, the second-order polarizabilities of several nitrogen-substituted heterocyclic compounds were calculated. The influences of heterocycles and substituents on the second-order nonlinear optical constants of micro-molecules were discussed microscopically. It is considered that the compound designed by us has high second order polarizability, the doping of the ring and the nature of the substituent affect the second-order polarizability. It provides a theoretical basis for finding high quality nonlinear optical materials.