扩展卟啉分子的多光子吸收特性  

Multiphoton Absorption in Expanded Porphyrins

作　　者：何远航[1] 惠仁杰[1] 易院平[2] 帅志刚[2] 

机构地区：[1]北京理工大学宇航科学技术学院,北京100081 [2]中国科学院化学研究所,北京100080

出　　处：《物理化学学报》2008年第4期565-570,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(10425420,20433070)资助项目

摘　　要：发展关联电子体系的多参考组态相互作用方法,应用态求和的张量方法,计算研究了三种扩展卟啉分子的多光子吸收特性.计算结果表明,通过中间插入噻吩杂环基团,扩展卟啉分子的双光子和三光子吸收峰发生较大红移,对应的吸收截面得到显著的提高,并且三光子吸收截面的增加更为明显;但是由于卟啉环扩大导致分子平面发生扭曲,三光子吸收截面的增大趋势明显减弱.We have calculated the multiphoton absorption cross-sections for three expanded porphyrin derivatives using the sum-over-states-involved tensor approach in combination with the strongly correlated multireference determinant single- and double-configuration interaction method. The calculated results showed that the two- and threephoton energies corresponding to the first peak of the multiphoton absorption spectra showed a decrease （red-shifted） with the number of inserted thiophene groups, whereas the cross sections showed a remarkable increase, particularly for three-photon absorption cross-section. However, the larger twist of the molecular plane for the expanded molecule resulted in an obvious drop in the increasing trend for three-photon absorption cross-section.

关 键 词：多光子吸收 态求和张量方法 卟啉衍生物 多参考组态方法 

分 类 号：O626[理学—有机化学]