Chemical structures of molecules studied.
The one-photon absorption spectra in the range simulated for PPB, PPBT, MPPB, and MPPBT by the (a) CIS, (b) RPA, and (c) TDDFT methods and (d) observed experimentally.
The two-photon absorption spectra in the range simulated for PPB, PPBT, MPPB, and MPPBT by the CIS method. Inset shows the spectra expanded by forty times in the range.
The expanded two-photon absorption spectra of MPPBT in the range simulated by the CIS method with and without correction for the local field factors , and obtained experimentally. The experimental spectrum is fitted to the theoretical curve based on the four-state model. See Ref. 4.
(Color) (a) The schematic representation of the electronic configurations and the corresponding orbital maps of , LUMO, HOMO, and of (b) MPPBT and (c) MPPB calculated by the Hartree-Fock method.
Excitation energies and transition moments for the one-photon allowed transition from ground to the lowest states.
Excitation energies and transition moments for the two-photon allowed transition from ground to the lowest states.
Excitation energies, orbital picture of the excitation, transition polarizabilities and , and their ratio for several TPA allowed states of MPPBT calculated by the CIS method.
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