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Shape and core-excited resonances in thiophene
Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, Portugal - School of Physical Sciences, The Open University, Walton Hall, Milton Keynes, UK
Department of Chemistry, University of Fribourg, Switzerland - Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, Portugal
Department of Chemistry, University of Fribourg, Switzerland
Gorfinkiel, Jimena D.
School of Physical Sciences, The Open University, Walton Hall, Milton Keynes, UK
- The Journal of Physical Chemistry A. - 2018, vol. 122, no. 4, p. 1146–1155
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.
- Faculté des sciences et de médecine
- Département de Chimie
- all_sce.pdf: 21
- all_sce_sm.pdf: 12