中文摘要：

介绍了双光子吸收材料分子设计原理．为了设计有大的双光子吸收响应的材料，对多种分子进行了系统的理论研究．用量子化学密度泛函理论和AM1方法进行分子几何构型优化．在优化结构的基础上，用ZINDO和自编程序求得分子的单、双光子吸收性质．设计了一些未知化合物，以期为合成新的具有大的双光子吸收截面的材料提供理论根据．以双层二聚二甲苯邻甲酸衍生物、铂乙炔化物、卟啉衍生物、C60、C70、八极矩分子为例，报道了我们在这方面的研究结果．

英文摘要：

The principle of molecular design on the two - photon absorption materials has been introduced. In order to design materials with large two - photon absorption response, we have performed systematic theoretical research of various molecules. The quantmn chemical methods -- density functional theory and AM1 have been applied to optimize the molecular geometries. On the basis of optimized structures, one- and two-photon absorption properties are obtained by ZINDO and self-compiled program. We have designed some unknown compounds to provide a theoretical basis of synthesizing novel materials with large two-photon absorption cross section. Taking double-layer paracy-clophane derivatives, platinum acetylide chromophores, porphyrin derivatives, C60, C70 and octupolar molecule as the example,our research results have been reported.