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

• Published in: The Journal of chemical physics 2020-03, Vol.152 (12), p.124303-124303
• Main Authors: Ali, Esam, Chakraborty, H. S., Madison, D. H.
• Format: Article
• Language: English
• Subjects: Approximation; Biomolecules; Charged particles; Cross-sections; Electron impact; Ionization; Mathematical analysis; Molecular orbitals; Radiation therapy
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.5143148

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.