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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 309439
- DOI 10.1021/acs.jpca.7b11865
- Persistent URL
- https://folia.unifr.ch/unifr/documents/306678
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