The correction vector method for three-photon absorption: the effects of pi conjugation in extended rylenebis(dicarboximide)s.
A correction vector method within the multireference determinant single and double configuration interaction approximation coupled with the semiempirical intermediate neglect of differential overlap Hamiltonian has been developed for the computation of single and multiphoton absorption spectra of conjugated molecules. We study the effect of pi conjugation on these properties in the extended rylenebis(dicarboximide)s. The one-, two-, and three-photon absorption cross sections of the lowest-lying excited states show a power law dependence on the conjugation length, with exponents of about 1.3, 2.6, and 5.6, respectively. The maximum value of the three-photon absorption cross section in these molecules is calculated to be 1.06x10(-78) cm6 s2photon2 for photon energy at 0.57 eV.
Yi
Yuanping
Y
Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, China.
Zhu
Lingyun
L
Shuai
Zhigang
Z