https://doi.org/10.1140/epjd/s10053-025-01099-3
Research - Atoms, Molecules, Ions, and Clusters
Ionization of xylitol and sorbitol molecules by electron impact
Institute of Electron Physics, National Academy of Sciences of Ukraine, 88017, Uzhhorod, Ukraine
Received:
9
September
2025
Accepted:
18
November
2025
Published online:
20
December
2025
The first ionization threshold and the appearance energies of the ion fragments of xylitol (C5H12O5) and sorbitol (C6H14O6) molecules have been measured using a mass spectrometry method. The total ionization cross sections of these species have also been measured due to electron impact. Additionally, the structure and the molecular orbitals (MOs) of the D- and L-isomers of xylitol and sorbitol have been calculated using the Hartree–Fock (HF) and density functional theory (DFT) methods. The MO properties have been used then to determine the absolute total single ionization cross sections from the Binary-Encounter-Bethe and Grizinsky models. The measured first ionization energies of xylitol and sorbitol are 10.41 ± 0.25 eV and 10.35 ± 0.25 eV. They were also estimated from the binding energies of the HOMO orbital and calculated in the adiabatic approximation from the ab initio total energies. The experimental cross sections have been normalized to the corresponding data from the Grizinsky model at near-threshold energies, where the ionization is mostly driven by the contribution from the highest occupied orbitals.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
