【摘要】 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．更多还原

【Abstract】 The second - order nonlinear optical polarizabilities of a series of nitrogen substituted- cyclo- compounds using the CNDO/S - CI method were calculated and the structure dependence of their nonliner optical properties was studied. The result reveals that these kinds of compounds have fairly large second - order polarizabilities. So, we consider that this series of compounds are worthy of being studied further.更多还原