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Updated: Aug 7, 2026

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination
Published on: May 13, 2017
TDDFT study of one- and two-photon absorption properties: donor-pi-acceptor chromophores
Paul N Day1, Kiet A Nguyen, Ruth Pachter
1Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Ohio 45433, USA.
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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