Fujimoto, MM;
de Lima, EVR;
Tennyson, J;
(2017)
Averaged electron collision cross sections for thermal mixtures of beta-alanine conformers in the gas phase.
Journal of Physics B: Atomic, Molecular and Optical Physics
, 50
(19)
, Article 195201. 10.1088/1361-6455/aa87bc.
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Abstract
A theoretical study of elastic electron scattering by gas-phase amino acid molecule β-alanine (NH2–CH2–CH2–COOH) is presented. R-matrix calculations are performed for each of the ten lowest-lying, thermally-accessible conformers of β-alanine. Eigenphase sums, resonance features, differential and integral cross sections are computed for each conformer. The positions of the low-energy shape resonance associated with the unoccupied ${\pi }^{* }$ orbital of the −COOH group are found to vary from 2.5 to 3.3 eV and the resonance widths from 0.2 to 0.5 eV depending on the conformation. The temperature-dependent population ratios are derived, based on temperature-corrected Gibbs free energies. Averaged cross sections for thermal mixtures of the 10 conformers are presented. A comparison with previous results for the α-alanine isomer is also presented.
| Type: | Article |
|---|---|
| Title: | Averaged electron collision cross sections for thermal mixtures of beta-alanine conformers in the gas phase |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-6455/aa87bc |
| Publisher version: | https://doi.org/10.1088/1361-6455/aa87bc |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Optics, Physics, Atomic, Molecular & Chemical, Physics, R-matrix, conformers, resonances, differential cross sections, elastic cross sections, Amino-Acids, Ab-Initio, Polyatomic-Molecules, Alpha-Alanine, Scattering, Metabolism, Spectrum, Matrix, Shape, IR |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10047738 |
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