Electron- and photon-impact ionization of furfural

Darryl Jones, E Ali, K Nixon, P Limao-Vieira, M Hubin-Fraskin, J Delwiche, C Ning, A Murray, D Madison, Michael Brunger

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    Abstract

    The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

    Original languageEnglish
    Article number184310
    Number of pages10
    JournalJournal of Chemical Physics
    Volume143
    Issue number184310
    DOIs
    Publication statusPublished - 2015

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  • Cite this

    Jones, D., Ali, E., Nixon, K., Limao-Vieira, P., Hubin-Fraskin, M., Delwiche, J., Ning, C., Murray, A., Madison, D., & Brunger, M. (2015). Electron- and photon-impact ionization of furfural. Journal of Chemical Physics, 143(184310), [184310]. https://doi.org/10.1063/1.4935444