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对吡啶及其—ＮＨ２， —ＮＯ２ 单双取代衍生物的非线性光学性质进行了理论研究，采用ＦＦ／ ＰＭ３，ＦＦ／ ＡＭ１，ＣＰＨＦ／ ＰＭ３ 等不同方法对体系进行系统比较．计算结果表明，这类化合物具有很好的非线性光学性质，其中分子２－ＮＨ２－ ５－ ＮＯ２ － Ｐｙ 的二阶和三阶非线性光学系数最大
The nonlinear optical properties of pyridine and its derivatives of -NH2 and -NO2 were studied theoretically. The systems were compared by FF / PM3, FF / AM1, CPHF / PM3 and other methods. The calculated results show that these compounds have good nonlinear optical properties. The second and third order nonlinear optical constants of the molecule 2-NH2-5-NO2-Py are the largest