Averaged electron collision cross sections for thermal mixtures of $α$-Alanine conformers in the gas phase

Milton M. Fujimoto; Erik V. R. de Lima; Jonathan Tennyson

doi:10.1088/0953-4075/49/21/215201

paper

Averaged electron collision cross sections for thermal mixtures of $α$ -Alanine conformers in the gas phase

arXiv:1609.06162 · doi:10.1088/0953-4075/49/21/215201

Abstract

A theoretical study of elastic electron collisions with 9 conformers of the gas-phase amino acid $α$ -alanine (CH $_{3}$ CH(NH $_{2}$ )COOH) is performed. The eigenphase sums, resonance features, differential and integral cross sections are computed for each individual conformer. Resonance positions for the low-energy $π^{*}$ shape resonance are found to vary from 2.6 eV to 3.1 eV and the resonance widths from 0.3 eV to 0.5 eV. Averaged cross sections for thermal mixtures of the 9 conformers are presented. Both theoretical and experimental population ratios are considered. Thermally-averaged cross sections obtained using the best theoretical estimates give reasonable agreement with the observed thermal cross sections. Excited conformers IIA and IIB make a large contribution to this average due to their large permanent dipole moments.

J. Phys. B: At. Mol. Opt. Phys., in press

Averaged electron collision cross sections for thermal mixtures of α-Alanine conformers in the gas phase

Abstract

Averaged electron collision cross sections for thermal mixtures of $α$ -Alanine conformers in the gas phase