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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 l... Full description

Journal Title: Journal of Chemical Physics 07 June 2014, Vol.140(21)
Main Author: Duque, H. V
Other Authors: Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG , Chiari, L , Jones, D. B , Pettifer, Z , Silva, G. B. Da , Universidade Federal de Mato Grosso, Barra Do Garças, Mato Grosso , Limão-Vieira, P , Blanco, F , García, G , White, R. D , Lopes, M. C. A , Brunger, M. J , Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4879779
Link: https://www.osti.gov/biblio/22304266
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recordid: osti_s22304266
title: Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol
format: Article
creator:
  • Duque, H. V
  • Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG
  • Chiari, L
  • Jones, D. B
  • Pettifer, Z
  • Silva, G. B. Da
  • Universidade Federal de Mato Grosso, Barra Do Garças, Mato Grosso
  • Limão-Vieira, P
  • Blanco, F
  • García, G
  • White, R. D
  • Lopes, M. C. A
  • Brunger, M. J
  • Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur
subjects:
  • Inorganic, Organic, Physical And Analytical Chemistry
  • Mathematical Methods And Computing
  • Alcohols
  • Comparative Evaluations
  • Electrons
  • Energy-Loss Spectroscopy
  • Ev Range
  • Excitation
  • Integral Cross Sections
  • Optimization
  • Theoretical Data
  • Chemistry
  • Physics
ispartof: Journal of Chemical Physics, 07 June 2014, Vol.140(21)
description: 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.
language: eng
source:
identifier: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4879779
fulltext: fulltext
issn:
  • 0021-9606
  • 00219606
  • 1089-7690
  • 10897690
url: Link


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titleIntermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol
creatorDuque, H. V ; Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG ; Chiari, L ; Jones, D. B ; Pettifer, Z ; Silva, G. B. Da ; Universidade Federal de Mato Grosso, Barra Do Garças, Mato Grosso ; Limão-Vieira, P ; Blanco, F ; García, G ; White, R. D ; Lopes, M. C. A ; Brunger, M. J ; Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur
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subjectInorganic, Organic, Physical And Analytical Chemistry ; Mathematical Methods And Computing ; Alcohols ; Comparative Evaluations ; Electrons ; Energy-Loss Spectroscopy ; Ev Range ; Excitation ; Integral Cross Sections ; Optimization ; Theoretical Data ; Chemistry ; Physics
descriptionDifferential 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.
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13Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur
titleIntermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol
description

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.

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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.

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doi10.1063/1.4879779
pages214306
date2014-06-07