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Título: | An experimental and theoretical investigation into the electronically excited states of para-benzoquinone |
Autor: | Jones, D.B.; Limão-Vieira, P.; Mendes, Mónica; Jones, N.C.; Hoffmann, S.V.; Da Costa, R.F.; Varella, M.T.D.N.; Bettega, Márcio H.F.; Blanco, F.; García, Gustavo CSIC ORCID; Ingólfsson, O.; Lima, M.A.P.; Brunger, M.J. | Fecha de publicación: | 9-may-2017 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 146: 184303 (2017) | Resumen: | 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. | Versión del editor: | https://doi.org/10.1063/1.4982940 | URI: | http://hdl.handle.net/10261/158472 | DOI: | 10.1063/1.4982940 | Identificadores: | doi: 10.1063/1.4982940 issn: 0021-9606 |
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