Averaged electron collision cross sections for thermal mixtures of beta-alanine conformers in the gas phase

作者：Fujimoto Milton M^*; de Lima Erik V R; Tennyson Jonathan

来源：Journal of Physics B: Atomic, Molecular and Optical Physics , 2017, 50(19): 195201.

DOI：10.1088/1361-6455/aa87bc

• R-matrix
• conformers
• resonances
• differential cross sections
• elastic cross sections

A theoretical study of elastic electron scattering by gas-phase amino acid molecule beta-alanine (NH2-CH2-CH2-COOH) is presented. R-matrix calculations are performed for each of the ten lowest-lying, thermally-accessible conformers of beta-alanine. Eigenphase sums, resonance features, differential and integral cross sections are computed for each conformer. The positions of the lowenergy 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 a-alanine isomer is also presented.

• 出版日期2017-10-14