Differential cross sections for electron impact excitation of the electronic bands of phenol

Rafael Coelho Neves, Darryl Jones, M Lopes, K Nixon, George Barbosa Da Silva, Humberto Vargas Duque, E de Oliveira, R da Costa, Marcio Varella, Marcio Bettega, Marco Lima, K Ratnavelu, Gustavo Garcia, Michael Brunger

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    Abstract

    We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C6H5OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C6H5OH. The measurements were carried out at energies in the range 15-40 eV, and for scattered-electron angles between 10 and 90. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.

    Original languageEnglish
    Article number104305
    Pages (from-to)104305
    Number of pages11
    JournalJournal of Chemical Physics
    Volume142
    Issue number10
    DOIs
    Publication statusPublished - 2015

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    Coelho Neves, R., Jones, D., Lopes, M., Nixon, K., Barbosa Da Silva, G., Vargas Duque, H., de Oliveira, E., da Costa, R., Varella, M., Bettega, M., Lima, M., Ratnavelu, K., Garcia, G., & Brunger, M. (2015). Differential cross sections for electron impact excitation of the electronic bands of phenol. Journal of Chemical Physics, 142(10), 104305. [104305]. https://doi.org/10.1063/1.4913825