Electron scattering from trans 1,3-butadiene molecule: cross-sections, oscillator strength and VUV photoabsorption cross-sections |
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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 |
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Institution: | 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
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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. |
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