Vibronic spectra of charge-transfer excitons in donor–acceptor molecular crystals

作者: I.J. Lalov , C. Supritz , P. Reineker

DOI: 10.1016/J.CHEMPHYS.2008.05.002

关键词: ExcitonSpectral lineAbsorption (electromagnetic radiation)Vibronic couplingAtomic physicsAcceptorVibronic spectroscopyAbsorption spectroscopyIntramolecular forceChemistryPhysical and Theoretical ChemistryGeneral Physics and Astronomy

摘要: Abstract The linear absorption spectra of a molecular stack alternatingly and regularly arranged donor acceptor (D, A) molecules have been studied theoretically for the vibronic spectral regions. excitations consist charge-transfer excitons (CTEs) plus one or two quanta intramolecular vibrational mode D (A) molecule. model CTEs on DA considered by Haarer, Philpott Morawitz is extended including quadratic coupling between vibrations represents basis theoretical calculations optical susceptibility coefficient using methods Green’s functions canonical transformations. parameters obtained in experimental studies absorption, reflection electroreflectance anthracene-PMDA crystal introduced numerical simulations coefficients pure excitonic, one- two-phonon spectra. In case relatively weak transfer components (of electrons acceptors holes donors) will manifest bound (one-particle) exciton–phonon states only. stronger transfer, be modified impact many-particle (unbound) curve asymmetrical broadened (non-Lorentzian). calculated derivative gives information both cases strong transfer.

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