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Title: Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol

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.
Authors:
 [1] ;  [2] ; ; ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [1] ;  [8]
  1. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
  2. (Brazil)
  3. Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)
  4. Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain)
  5. Instituto de Física Fundamental, CSIC, Madrid E-28006 (Spain)
  6. School of Engineering and Physical Sciences, James Cook University, Townsville, 4810 Queensland (Australia)
  7. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil)
  8. (Malaysia)
Publication Date:
OSTI Identifier:
22304266
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; ALCOHOLS; COMPARATIVE EVALUATIONS; ELECTRONS; ENERGY-LOSS SPECTROSCOPY; EV RANGE; EXCITATION; INTEGRAL CROSS SECTIONS; OPTIMIZATION; THEORETICAL DATA