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.
Original language | English |
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Pages (from-to) | 565-570 |
Number of pages | 6 |
Journal | Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica |
Volume | 24 |
Issue number | 4 |
DOIs | |
Publication status | Published - Apr 2008 |
Keywords
- Multiphoton absorption
- Multireference determinant configuration interaction method
- Porphyrin derivatives
- Sum-over-states-involved tensor approach