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

AuthorsJones, D.B.; Limão-Vieira, P.; Mendes, M.; Jones, N.C.; Hoffmann, S.V.; Da Costa, R.F.; Varella, M.T.D.N.; Bettega, M.H.F.; Blanco, F.; García, Gustavo ; Ingólfsson, O.; Lima, M.A.P.; Brunger, M.J.
Issue Date9-May-2017
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 146: 184303 (2017)
AbstractWe 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.
Publisher version (URL)https://doi.org/10.1063/1.4982940
Identifiersdoi: 10.1063/1.4982940
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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