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  • Title: TDDFT study of one- and two-photon absorption properties: donor-pi-acceptor chromophores.
    Author: Day PN, Nguyen KA, Pachter R.
    Journal: J Phys Chem B; 2005 Feb 10; 109(5):1803-14. PubMed ID: 16851162.
    Abstract:
    We report a comprehensive time-dependent density functional theory (TDDFT) study of one-photon and two-photon absorption (OPA and TPA, respectively) spectra for donor-pi-acceptor molecules. The calculated excitation energies were generally shown to be in good agreement with experiment, particularly when compared to results from measurements carried out in a nonpolar solvent, although the oscillator strengths were overestimated in some cases. Calculated TPA cross sections applying the two-state approximation were shown to be highly dependent on the form of the line-shape function used. Although a good agreement with experimental TPA spectra was generally observed, the wide range in the experimentally measured values and lack of systematic experimental data on solvent effects limited a detailed comparison as yet.
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