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Shape and Core-Excited Resonances in Thiophene.

Alexandra LoupasKhrystyna RegetaMichael AllanJimena D Gorfinkiel
Published in: The journal of physical chemistry. A (2018)
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.
Keyphrases
  • energy transfer
  • electron transfer
  • density functional theory
  • molecular dynamics simulations
  • quantum dots
  • monte carlo
  • solar cells
  • electron microscopy