An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

Darryl Jones, Paulo Limao-Vieira, M Mendes, N Jones, S Hoffmann, R da Costa, Marcio Varella, Marcio Bettega, Francisco Blanco, Gustavo Garcia, O Ingolfsson, Marco Lima, Michael Brunger

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    Abstract

    We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

    Original languageEnglish
    Article number184303
    Pages (from-to)Art: 184303
    Number of pages11
    JournalJournal of Chemical Physics
    Volume146
    Issue number18
    DOIs
    Publication statusPublished - 2017

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    Jones, D., Limao-Vieira, P., Mendes, M., Jones, N., Hoffmann, S., da Costa, R., Varella, M., Bettega, M., Blanco, F., Garcia, G., Ingolfsson, O., Lima, M., & Brunger, M. (2017). An experimental and theoretical investigation into the electronically excited states of para-benzoquinone. Journal of Chemical Physics, 146(18), Art: 184303. [184303]. https://doi.org/10.1063/1.4982940