Elastic Electron scattering by thermal mixture of glycine conformers in gas phase

Abstract

Abstract A theoretical study of electron scattering by a thermal mixture of glycine molecules in the energy range from 1 to 10 eV is performed using the UK-RMol codes which are based on the R-Matrix method. The six lowest relative Gibbs free energies glycine conformers considered, Ip, IIp, IIn, IIIp, IIIn and IVn, are significantly populated in thermal mixtures. All these conformers present similar resonance structures in the eigenphase sums: a lower-energy resonance state near 1.8 eV and another at higher-energy above 7 eV. For the six conformers the lowest resonance lies between 1.75 eV and 2.21 eV. The very large dipole moments of 6.32 D and 5.67 D for IIp and IIn, respectively, makes the magnitude of their cross sections significantly larger than other conformers, which increases the average cross sections in thermal mixtures compared with the cross sections of the lowest energy Ip conformer. Three conformer population sets are used to calculate the averaged differential and integral cross sections: two theoretical sets based on the relative Gibbs free energies and another set that aims to mimic experiment based on the observed populations. The averaged cross sections are similar for all population sets, but differ from the Ip conformer cross section. This suggests that, for large and flexible molecules, the computed average cross sections should be used when comparing with experimental data.