物理化学学报 >> 2008, Vol. 24 >> Issue (04): 565-570.doi: 10.1016/S1872-1508(08)60023-6

研究论文 上一篇    下一篇

扩展卟啉分子的多光子吸收特性

何远航; 惠仁杰; 易院平; 帅志刚   

  1. 北京理工大学宇航科学技术学院, 北京 100081; 中国科学院化学研究所, 北京 100080
  • 收稿日期:2007-10-24 修回日期:2007-12-21 发布日期:2008-04-07
  • 通讯作者: 帅志刚 E-mail:zgshuai@iccas.ac.cn

Multiphoton Absorption in Expanded Porphyrins

HE Yuan-Hang; HUI Ren-Jie; YI Yuan-Ping; SHUAI Zhi-Gang   

  1. School of Aerospace Science and Engineering, Beijing Institute of Technology, Beijing 100081, P. R. China; Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P. R. China
  • Received:2007-10-24 Revised:2007-12-21 Published:2008-04-07
  • Contact: SHUAI Zhi-Gang E-mail:zgshuai@iccas.ac.cn

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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.

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

Abstract: 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 three-photon 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.

Key words: Multiphoton absorption, Sum-over-states-involved tensor approach, Porphyrin derivatives, Multireference determinant configuration interaction method