Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/52785
Type: Artigo de periódico
Title: Low-energy electron collisions with thiophene
Author: da Costa, RF
Varella, MTD
Lima, MAP
Bettega, MHF
Abstract: We report on elastic integral, momentum transfer, and differential cross sections for collisions of low-energy electrons with thiophene molecules. The scattering calculations presented here used the Schwinger multichannel method and were carried out in the static-exchange and static-exchange plus polarization approximations for energies ranging from 0.5 eV to 6 eV. We found shape resonances related to the formation of two long-lived pi* anion states. These resonant structures are centered at the energies of 1.00 eV (2.85 eV) and 2.82 eV (5.00 eV) in the static-exchange plus polarization (static-exchange) approximation and belong to the B-1 and A(2) symmetries of the C-2v point group, respectively. Our results also suggest the existence of a sigma* shape resonance in the B-2 symmetry with a strong d-wave character, located at around 2.78 eV (5.50 eV) as obtained in the static-exchange plus polarization (static-exchange) calculation. It is worth to mention that the results obtained at the static-exchange plus polarization level of approximation for the two pi* resonances are in good agreement with the electron transmission spectroscopy results of 1.15 eV and 2.63 eV measured by Modelli and Burrow [J. Phys. Chem. A 108, 5721 (2004)]. The existence of the sigma* shape resonance is in agreement with the observations of Dezarnaud-Dandiney et al. [J. Phys. B 31, L497 (1998)] based on the electron transmission spectra of dimethyl(poly) sulphides. A comparison among the resonances of thiophene with those of pyrrole and furan is also performed and, altogether, the resonance spectra obtained for these molecules point out that electron attachment to pi* molecular orbitals is a general feature displayed by these five-membered heterocyclic compounds. (C) 2013 AIP Publishing LLC.
Country: EUA
Editor: Amer Inst Physics
Rights: aberto
Identifier DOI: 10.1063/1.4805107
Date Issue: 2013
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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