TY - JOUR
T1 - Multiphoton Absorption in Expanded Porphyrins
AU - He, Yuanhang
AU - Hui, Renjie
AU - Yi, Yuanping
AU - Shuai, Zhigang
PY - 2008/4
Y1 - 2008/4
N2 - 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.
AB - 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.
KW - Multiphoton absorption
KW - Multireference determinant configuration interaction method
KW - Porphyrin derivatives
KW - Sum-over-states-involved tensor approach
UR - http://www.scopus.com/inward/record.url?scp=41849134331&partnerID=8YFLogxK
U2 - 10.1016/S1872-1508(08)60023-6
DO - 10.1016/S1872-1508(08)60023-6
M3 - Article
AN - SCOPUS:41849134331
SN - 1000-6818
VL - 24
SP - 565
EP - 570
JO - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
JF - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
IS - 4
ER -