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Søren Vrønning Hoffmann

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

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  • Bryan D. Jones, Flinders University South Australia
  • ,
  • P. Limao-Vieira, Universidade Nova de Lisboa
  • ,
  • M.M. Mendes, Universidade Nova de Lisboa
  • ,
  • N. C. Jones
  • S. V. Hoffmann
  • Romarly F. da Costa, Univ Fed Espirito Santo, Universidade Federal do Espirito Santo
  • ,
  • Marcio T. do N. Varella, Universidade de Sao Paulo
  • ,
  • Marcio H. F. Bettega, Universidade Federal do Parana
  • ,
  • Francisco Blanco, Complutense University of Madrid
  • ,
  • G. Garcia, CSIC - Instituto de Fisica Fundamental (IFF)
  • ,
  • O. Ingolfsson, University of Iceland, Reykjavik
  • ,
  • Marco A. P. Lima, Universidade Estadual de Campinas
  • ,
  • M. J. Brunger, Flinders University South Australia

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. Published by AIP Publishing.

Original languageEnglish
Article number184303
JournalJournal of Chemical Physics
Volume146
Issue18
Number of pages11
ISSN0021-9606
DOIs
Publication statusPublished - 14 May 2017

    Research areas

  • DIFFERENTIAL CROSS-SECTIONS, P-BENZOQUINONE, ABSORPTION-SPECTRUM, NEGATIVE-ION, PHOTOELECTRON-SPECTROSCOPY, PHOTOSYSTEM-II, RADICAL-ANION, BASIS-SETS, METAL-FREE, EXCITATION

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