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Shape and core-excited resonances in thiophene

  • Loupas, Alexandra Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, Portugal - School of Physical Sciences, The Open University, Walton Hall, Milton Keynes, UK
  • Regeta, Khrystyna Department of Chemistry, University of Fribourg, Switzerland - Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, Portugal
  • Allan, Michael Department of Chemistry, University of Fribourg, Switzerland
  • Gorfinkiel, Jimena D. School of Physical Sciences, The Open University, Walton Hall, Milton Keynes, UK
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    27.12.2017
Published in:
  • The Journal of Physical Chemistry A. - 2018, vol. 122, no. 4, p. 1146–1155
English We present a comprehensive study of resonance formation in electron collisions with thiophene. Detailed calculations have been performed using the ab initio R-matrix method. Absolute differential cross sections for electron impact excitation up to 18 eV and for two scattering angles, 90 and 135°, have been measured. Agreement between the calculated and measured experimental cross sections is very good. Three shape resonances previously described, two of π* character and one σ*, as well as a number of resonances of core-excited or mixed character are identified and characterized in the calculations. The measured cross sections provide experimental confirmation for a number of the core-excited resonances. The link between these resonances and prior DEA experiments is discussed.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/306678
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