Positron and electron scattering by glycine and alanine: Shape resonances and methylation effect.

Abstract

We report integral cross sections (ICSs) for both positron and electron scattering by glycine and alanine amino acids. These molecules differ only by a methyl group. We computed the scattering cross sections using the Schwinger multichannel method for both glycine and alanine in different levels of approximation for both projectiles. The alanine ICSs are greater in magnitude than the glycine ICSs for both positron and electron scattering, probably due to the larger size of the molecule. In electron scattering calculations, we found two resonances for each molecule. Glycine presents one at 1.8 eV, and another centered at around 8.5 eV, in the static-exchange plus polarization (SEP) approximation. The ICS for alanine shows one resonance at 2.5 eV and another at around 9.5 eV, also in SEP approximation. The results are in good agreement with most of the data present in the literature. The comparison of the electron scattering ICSs for both molecules indicates that the methylation of glycine destabilizes the resonances, shifting them to higher energies.

DOI: 10.1063/1.4968602

Cite this paper

@article{Nunes2016PositronAE, title={Positron and electron scattering by glycine and alanine: Shape resonances and methylation effect.}, author={Fernanda Bordignon Nunes and M{\'a}rcio H F Bettega and Sergio d'Almeida Sanchez}, journal={The Journal of chemical physics}, year={2016}, volume={145 21}, pages={214313} }