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中文摘要：
采用量子化学方法计算分析了阴离子自由基TCNQ-及其铜盐CuTCNQ单体、二聚体的非线性光学（NLO）性质.结果表明,将Cu＋引入TCNQ-分子,极化率值减小,Cu＋的位置不同对分子NLO系数的贡献不同;二聚体分子的极化率与其结合能相关,同时分子的几何构型影响二阶NLO系数.由前线分子轨道组成得到,电子在前线分子轨道间跃迁产生的电荷转移程度决定分子三阶NLO系数的大小,二聚体分子前线分子轨道在两共轭平面间的相互重叠对分子的三阶NLO系数有一定贡献.
英文摘要：
Quantum chemistry methods were applied to compute and analyze the nonlinear optical（NLO） properties of the monomers and dimers for anion-radicals TCNQ-and their copper-salts.It is found that,the αs values decrease as a function of the introductive Cu＋ into TCNQ-and the various positions of Cu＋ have different effects on NLO coefficients.The polarizabilities of the dimers are related to their binding en-ergies,the geometrical configurations for dimers influence the second-order NLO coefficients as well.Fromthe frontier molecular orbit composition,the third-order NLO coefficients dependence of the charge transfer degree can be found,the overlapping between two conjugated planes also has a contribution.
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