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Søren Vrønning Hoffmann

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

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

Dokumenter

DOI

  • 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.

OriginalsprogEngelsk
Artikelnummer184303
TidsskriftJournal of Chemical Physics
Vol/bind146
Nummer18
Antal sider11
ISSN0021-9606
DOI
StatusUdgivet - 14 maj 2017

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