Author ORCID Identifier
Date of Award
Master of Science (MS)
UV-visible absorption bands are typically characterized by their wavelengths and their intensities. Absorption intensities in experiments are typically reported as extinction coefficients, while in computational chemistry they are more often reported as oscillator strengths (ƒ). The two quantities are related, although this relation is complicated by various broadening effects in experiments that are not usually accounted for in computations. While quantum mechanical methods for the computation of ƒ (ƒcomp) are widely available, experimental oscillator strengths (ƒexp) are rarely reported. In this study, we describe a protocol to systematically fit and integrate experimental UV-visible spectra. We then apply this protocol to derive ƒexp for one-hundred small to medium-sized organic molecules. The corresponding ƒcomp are then obtained with density functional theory (DFT). By expressing experimental and computed absorption strengths using a common unit, we can quantify the accuracy of ƒcomp.
Tarleton, Astrid, "An Experimental Benchmark Set for Oscillator Strength Calculations of Small to Medium-sized Organic Molecules." Thesis, Georgia State University, 2021.
This spreadsheet contains the computed excited state energies, state numbers, and oscillator strengths for all 100 organic molecules.
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