Shape and core-excited resonances in thiophene

Loupas, Alexandra; Regeta, Khrystyna; Allan, Michael; Gorfinkiel, Jimena D.

doi:10.1021/acs.jpca.7b11865

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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

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