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

Duque, H.V., Chiari, L., Jones, D.B., Pettifer, Z., da Silva, G.B., Limão-Vieira, P., Blanco, F., Garcia, G., White, R.D., Lopes, M.C.A., and Brunger, M.J. (2014) Intermediate-energy differential and integral cross sections for vibrational excitation in alpha-tetrahydrofurfuryl alcohol. Journal of Chemical Physics, 140 (21). 214306.

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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 a-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/augcc-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.

Item ID: 34095
Item Type: Article (Research - C1)
ISSN: 1089-7690
Funders: Australian Research Council (ARC), CNPq, Brazil, FAPEMIG, FCT-MEC
Projects and Grants: FCT-MEC PTDC/FIS-ATO/1832/2012, FCT-MEC PEst-OE/FIS/UI0068/2014
Date Deposited: 16 Jul 2014 09:13
FoR Codes: 02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics @ 80%
02 PHYSICAL SCIENCES > 0204 Condensed Matter Physics > 020404 Electronic and Magnetic Properties of Condensed Matter; Superconductivity @ 20%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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