A dynamical (e,2e) investigation into the ionization of the outermost orbitals of R -carvone

D. B. Jones, E. Ali, C. G. Ning, F. Ferreira Da Silva, O. Ingólfsson, M. C.A. Lopes, H. S. Chakraborty, D. H. Madison, M. J. Brunger

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Abstract

We report an experimental and theoretical investigation into the dynamics of electron-impact ionization of R-carvone. Experimental triple differential cross sections are obtained in asymmetric coplanar kinematic conditions for the ionization of the unresolved combination of the three outermost molecular orbitals (41a-39a) of R-carvone. These cross sections are compared with theoretical cross sections calculated within a molecular 3-body distorted wave (M3DW) framework employing either a proper orientation average or orbital average to account for the random orientation of the molecule probed in the experiment. Here, we observe that the overall scattering behavior observed in the experiment is fairly well reproduced within the M3DW framework when implementing the proper average over orientations. The character of the ionized orbitals also provides some qualitative explanation for the observed scattering behavior. This represents substantial progress when trying to describe the scattering dynamics observed for larger molecules under intermediate-impact energy and asymmetric energy sharing scattering conditions.

Original languageEnglish
Article number124306
JournalJournal of Chemical Physics
Volume151
Issue number12
DOIs
Publication statusPublished - 28 Sep 2019

Keywords

  • electron-impact ionization
  • R-carvone
  • molecular orbitals
  • molecule
  • scattering dynamics

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    Jones, D. B., Ali, E., Ning, C. G., Ferreira Da Silva, F., Ingólfsson, O., Lopes, M. C. A., Chakraborty, H. S., Madison, D. H., & Brunger, M. J. (2019). A dynamical (e,2e) investigation into the ionization of the outermost orbitals of R -carvone. Journal of Chemical Physics, 151(12), [124306]. https://doi.org/10.1063/1.5123526