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中文摘要：
利用ZINDO／SOS方法，从理论上研究了对称和不对称取代两种情况下，取代基对二噻吩并噻吩衍生物单双光子吸收性质的影响．结果表明，所设计的噻吩类分子具有较大的双光子吸收截面，且双受体取代比双给体取代更有利于增大分子的双光子吸收截面．同时发现，此类分子受体取代可以显著增加波长较短的双光子峰附近的双光子吸收，而给体取代则可以改善波长较长吸收峰附近的双光子吸收．
英文摘要：
In order to investigate the effect of substituents on the two-photon absorption properties （TPA）, the one- and two-photon absorption properties were theoretically studied by using ZINDO/SOS method. The results indicate that the compounds based on DrI＇F exhibit strong TPA. Comparing to the unsubstituent molecule, it was found that bis-acceptor substituted molecules possess of drastic enhancement of the TPA cross section at the shorter wavelength absorption peaks and bis-donor substituent can increase the TPA cross section at the longer wavelength absorption peaks.
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