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中文摘要：
采用密度泛函理论（DFT）的BHandHLYP/6-31G＊方法,对3类含有六元碳环的Λ-型分子的几何构型进行优化.在优化结构的基础上,结合有限场方法（FF）和含时密度泛函理论（TD-DFT）对分子的二阶非线性光学（NLO）活性及电子吸收光谱进行研究.结果表明,在拐点处环己烷的构象不同时,分子电荷分布、偶极矩、极化率、二阶NLO系数和电子吸收光谱等变化很小.以苯环为拐点片段的分子有所不同,当支链取代基R增大时,以苯环为拐点片段分子的极化率和二阶NLO系数增加明显.
英文摘要：
Density functional theory（ DFT） BHandHLYP at 6-31G＊ level was employed to optimize the structures of three kinds of Λ-shaped molecules with six-membered carboatomic ring. On the basis of obtaining stable molecular configuration,combined with finite field（ FF） method and time-dependent density-functional theory（ TD-DFT） ,the second-order nonlinear optical（ NLO） property and molecular electric spectrum were calculated. The results indicate that when the conformation of cyclohexane of inflexion is different,the charge distrbution,the dipole moment,the polarizability,the second-order NLO coefficients and the electric spectrum of molecules are slightly variational. The molecule with benzene of inflexion is different from the molecules with cyclohexane of inflexion,when the substituting group R of branched chain is increscent,the polarizability and second-order NLO coefficient are more explicitly increased.
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