Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (04): 565-570.doi: 10.1016/S1872-1508(08)60023-6

• ARTICLE • Previous Articles     Next Articles

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

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

MSC2000: 

  • O641