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Study of Low-energy Electron Collisions with Molecules of Biological Relevance
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Orientador(es)
Resumo(s)
This thesis is focused on the application of the R-matrix method, as implemented in the
UKRmol and UKRmol+ suites, to study low-energy electron collisions with three medium-sized
molecules of biological relevance: para-benzoquinone, thiophene and alanine. Our goals for
all the targets are mainly three: (i) to identify and characterize respective resonances; (ii) to
calculate elastic and inelastic integral and elastic differential cross sections; and (iii) compare
our results with the literature. To do so, we use several scattering models, choosing the most
suitable on the basis of the characteristics being investigated: Static Exchange, Static Exchange
plus Polarization and/or Close-Coupling approximation.
Specially at higher energies, we find an unexpectedly large number of resonances for the
three targets, most of them of core-excited and core-excited shape character. We compare our
results with other calculations and/or experiments in the literature, but the absence of detailed
experimental results for many targets at these energies precludes a meaningful comparison.
Nonetheless, three scenarios are then obtained: in the first one, for para-benzoquinone, the
agreement with previous results is satisfactory; in the second, for thiophene, is excellent; and
finally, for alanine, there is not much prior information on the literature to make decisive conclusions.
This work was all published in peer-reviewed journals.
Descrição
Palavras-chave
Low-energy electron-collisions elastic and inelastic scattering R-matrix method organic molecules