Averaged electron collision cross sections for thermal mixtures of \(\alpha\)-Alanine conformers in the gas phase

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 positio...

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Bibliographic Details
Published in:arXiv.org 2016-09
Main Authors: Fujimoto, Milton M, Erik V R de Lima, Tennyson, Jonathan
Format: Article
Language:English
Subjects:
Alanine
Cross-sections
Dipole moments
Elastic scattering
Vapor phases
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1609.06162