中文摘要：

采用DFT／B3LYP／6—31G。和ZINDO—SOS方法，系统地研究了两个系列（以苯为中心的a系列和以三苯胺为中心的b系列）星型准八极矩分子及其单枝物的单光子和双光子吸收性质．结果表明，b系列分子有较大的双光子吸收截面和更长的单光子和双光子吸收波长．星型三分枝分子的双光子吸收截面较其单个分枝增长了超过3倍因为存在分枝间的相互作用．含1，3，4-噁二唑的分子比含2，1，3-苯并噻二唑的分子有更大的双光子吸收截面但是最大吸收波长却蓝移，不在红外或近红外区域．

英文摘要：

The systemically theoretical study for the one- and two-photon absorption properties of two series of star-burst-typed pseudo octupolar molecules were completed （a series are benzene-centered and b series are triphenylamino-centered）. The calculation results show that series b have larger TPA cross-sections and longer one- and two-photon absorption maximal wavelength. The TPA cross-sections of three-branches pseudo octupolar molecules increase over 3 times relative to their single branch because of dipolar interaction between branches. The molecule containing 1,3,4-oxadiazole has larger TPA cross-sections in comparison with that containing 2,1,3-benzothiadiazole, however its TPA maximum wavelength is not located in IR or near-IR region.