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

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