An experimental and theoretical investigation into the excited electronic states of phenol

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

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    Abstract

    We present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3°and 50°have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential.

    Original languageEnglish
    Article number074314
    Pages (from-to)074314-1-074314-8
    Number of pages8
    JournalJournal of Chemical Physics
    Volume141
    Issue number7
    DOIs
    Publication statusPublished - 21 Aug 2014

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  • Cite this

    Jones, D., Barbosa Da Silva, G., Coelho Neves, R., Vargas Duque, H., Chiari, L., de Oliveira, E., Lopes, M., da Costa, R., Varella, M., Bettega, M., Lima, M., & Brunger, M. (2014). An experimental and theoretical investigation into the excited electronic states of phenol. Journal of Chemical Physics, 141(7), 074314-1-074314-8. [074314]. https://doi.org/10.1063/1.4893116