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Søren Vrønning Hoffmann

Electronic Structure and VUV Photoabsorption Measurements of Thiophene

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  • Darryl B. Jones, Flinders University, Australia
  • Mónica Mendes, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol, Portugal
  • Paulo Limao-Vieira, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol, Portugal
  • Filipe Ferreira da Silva, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol
  • ,
  • Nykola C. Jones
  • Søren Vrønning Hoffmann
  • M. J. Brunger, Flinders University South Australia, Unknown

The absolute photoabsorption cross sections for thiophene in the 5.0-10.7 eV range were measured using synchrotron radiation. New theoretical calculations performed at the time-dependent density functional theory level were used to qualitatively interpret the recorded photoabsorption spectrum. The calculations facilitated a re-analysis of the observed vibronic and Rydberg structures in the photoabsorption spectrum. Here a number of features have been re-assigned, while a number of other features have been assigned for the first time. This represents the most comprehensive and self-consistent assignment of the thiophene high-resolution photoabsorption spectrum to date.

Original languageEnglish
Article number064303
JournalThe Journal of Chemical Physics
Volume150
Issue6
Number of pages10
ISSN0021-9606
DOIs
Publication statusPublished - 2019

    Research areas

  • ABSORPTION, BASIS-SETS, DYNAMICS, FURAN, IONIZATION, OLIGOTHIOPHENES, PYRROLE, SPECTROSCOPY, STATES, VALENCE

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