Fujimoto, MM;
Lima, EVRD;
Tennyson, J;
(2016)
Averaged electron collision cross sections for thermal mixtures of alpha-alanine conformers in the gas phase.
Journal of Physics B: Atomic, Molecular and Optical Physics
, 49
(21)
, Article 215201. 10.1088/0953-4075/49/21/215201.
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Abstract
A theoretical study of elastic electron collisions with 9 conformers of the gas-phase amino acid $\alpha$-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 $\pi^*$ 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.
| Type: | Article |
|---|---|
| Title: | Averaged electron collision cross sections for thermal mixtures of alpha-alanine conformers in the gas phase |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-4075/49/21/215201 |
| Publisher version: | http://doi.org/10.1088/0953-4075/49/21/215201 |
| Language: | English |
| Additional information: | © 2016 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics B: Atomic, Molecular and Optical Physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://doi.org/10.1088/0953-4075/49/21/215201 |
| Keywords: | Electron collisions, R-matrix, conformers |
| 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/1518386 |
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