有机杂环分子的双光子吸收特性

利用少态模型和密度泛函理论计算了新近合成的三个具有有机杂环结构的苯并噻唑衍生物的非线性光学性质. 计算结果表明，随着有机分子的分子?电子离域结构的增大，最大吸收峰红移.当共轭链较长时，共轭链的增长对增强分子双光子吸收截面的影响远大于吸电子基强度变化的影响.该类分子具有较好的双光子吸收特性.最后给出了三个分子的电荷转移过程.

Two-photon Absorption Properties of Heteroatomic Ring Molecules

Using few-state model and DFT method, we calculate the nonlinear optical properties of three Benzothiazolyl-derivatives newly synthesized. The calculation results show that when the delocalization of the p electrons in the organic molecules increases the maximum absorption take place red-shift. When the conjugate chain has a longer size, the distribution of the increasing size of the conjugate chain on the increasing cross section is more important than the changing of pull-electron base. This kind of molecule has a better TPA characteristic.