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Electron scattering from trans 1,3-butadiene molecule: cross-sections, oscillator strength and VUV photoabsorption cross-sections
Authors:Heloisa Maria Boechat-Roberty  Elmar O. Uhl  Flavio N. Rodrigues  Maria Cristina A. Lopes  Maria Luiza M. Rocco  Carlos A. Lucas  Alexandre B. Rocha  Carlos E. Bielschowsky  Gerardo Gerson B. de Souza
Affiliation:1. Observatorio do Valongo, Universidade Federal do Rio de Janeiro, 20080-090, Rio de Janiero, Brazil
2. Instituto de Quimica, Universidade Federal do Rio de Janeiro, 21941-970, Rio de Janiero, Brazil
5. Instituto Federal de Educa??o, Ciência e Tecnologia, Rio de Janeiro, Brazil
3. Departamento de Fisica, Universidade Federal de Juiz de Fora, 36036-330, Juiz de Fora, Brazil
4. Instituto de Quimica, Universidade Federal Fluminense, 24020-007, Niterói, Brazil
Abstract:
Electron energy-loss spectra for the butadiene molecule were measured in the scattering angular range of 2.0° to 8.0°, in an energy-loss range from 2 to 50 eV, using 1000 eV incident electrons. The absolute generalized oscillator strength (GOS) and inelastic cross section have been determined for the hbox{$tilde{rm X}^{1}$}?X1A g  → 11B u transition. The absolute elastic differential cross section was also determined spanning an angular range from 2.0° to 40.0°. From a small angle electron energy-loss spectrum, the optical oscillator distribution (photoabsorption spectrum) for the butadiene molecule was obtained in the 2 to 100 eV photon energy range. Accurate ab initio calculations have been performed, within the First Born Approximation, for generalized oscillator strength (GOS) and excitation energies for the hbox{$tilde{rm X}^{1}$}?X1A g  → 11B u and hbox{$tilde{rm X}^{1}$}?X1A g  → 21A g transitions. Our results emphasize the importance of using highly correlated wavefunctions and accurate methodologies in the calculation of the GOS for electron impact-induced electronic transitions in molecules.
Keywords:
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