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Inelastic scattering of electrons in water from first principles: Cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage

Citation

Koval, Natalia et al. (2022), Inelastic scattering of electrons in water from first principles: Cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage, Dryad, Dataset, https://doi.org/10.5061/dryad.d51c5b057

Abstract

Modeling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function (ELF), from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently have first ab initio results for the ELF and cross sections in water become available. For benchmarking purposes, in this work, we present ab initio linear-response time-dependent density functional theory calculations of the ELF of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping power and compared our results with recent calculations and experimental data showing a good agreement. In addition, we provide an in-depth analysis of the contributions of different molecular orbitals, species, and orbital angular momenta to the total ELF. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for MC-TS simulations.

Methods

Methodology and numerical details of the calculations are described in the article.

Funding

H2020 European Research Council, Award: 776410