Intermediate-energy differential and integral cross sections for vibrational excitation in {alpha}-tetrahydrofurfuryl alcohol

Humberto Vargas Duque, Luca Chiari, Darryl Jones, Zoe Pettifer, George Barbosa Da Silva, P Limao-Vieira, Francisco Blanco, Gustavo Garcia, Ronald White, M Lopes, Michael Brunger

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    Abstract

    Differential and integral cross section measurements, for incident electron energies in the 20-50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.

    Original languageEnglish
    Article number214306
    Pages (from-to)214306-1-214306-8
    Number of pages8
    JournalJournal of Chemical Physics
    Volume140
    Issue number21
    DOIs
    Publication statusPublished - 2014

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    Vargas Duque, H., Chiari, L., Jones, D., Pettifer, Z., Barbosa Da Silva, G., Limao-Vieira, P., Blanco, F., Garcia, G., White, R., Lopes, M., & Brunger, M. (2014). Intermediate-energy differential and integral cross sections for vibrational excitation in {alpha}-tetrahydrofurfuryl alcohol. Journal of Chemical Physics, 140(21), 214306-1-214306-8. [214306]. https://doi.org/10.1063/1.4879779