Improved theoretical calculations for electron-impact ionization of DNA analogue molecules.

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ID: 106722
2020
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Abstract
Ionizing interactions between charged particles and molecules of biological relevance have attracted considerable interest in the last decade due to its importance in medical radiation therapy. We have previously calculated triply differential cross sections for five biomolecules in collaboration with experimental groups. We used the molecular 3-body distorted wave approximation for these calculations. For ionization of biomolecules, experimentalists are unable to determine the orientation of the molecule at the time of ionization, which means that the calculated cross sections need to be averaged over all molecular orientations. At the time the calculations were performed, it was not numerically feasible for us to perform proper averaging over orientations, so we introduced the orientation averaged molecular orbital approximation to make the calculations possible. We now have the computational capability to properly perform this average, so, here, we present new results with a proper average over orientations and compare with the previous calculations and experiment. Since the original calculations, results from two different distorted-wave models have also been published and the new results will also be compared with those calculations. Overall, the new results are in better agreement with the experiment.
Reference Key
ali2020improvedthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ali, Esam;Chakraborty, H S;Madison, D H;
Journal The Journal of Chemical Physics
Year 2020
DOI
10.1063/1.5143148
URL
Keywords
bacteremia sepsis carbapenems ampc beta-lactamases cephalosporins

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