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

D. B. Jones, P. Limão-Vieira, M. Mendes, N. C. Jones, S. V. Hoffmann, R. F. Da Costa, M. T.D.N. Varella, M. H.F. Bettega, F. Blanco, G. García, O. Ingólfsson, M. A.P. Lima, M. J. Brunger

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11 Citations (Scopus)


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
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 14 May 2017




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