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.

中文翻译：

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DNA模拟分子的电子碰撞电离的改进理论计算

由于其在医学放射治疗中的重要性，在过去的十年中，带电粒子与具有生物学相关性的分子之间的电离相互作用吸引了相当大的兴趣。我们先前已与实验小组合作计算了五个生物分子的三重差分横截面。我们使用分子3体畸变波近似进行这些计算。对于生物分子的电离，实验人员无法在电离时确定分子的方向，这意味着计算的横截面需要在所有分子方向上取平均值。在执行计算时，在数值上对我们进行适当的平均取平均值是不可行的，因此，我们引入了取向平均分子轨道逼近，以使计算成为可能。现在，我们具有正确执行此平均值的计算能力，因此，在这里，我们提供了新的结果，这些结果在方向上具有适当的平均值，并与以前的计算和实验进行了比较。自从最初的计算以来，还发布了两种不同的畸变波模型的结果，并将新结果与这些计算结果进行比较。总体而言，新结果与实验更好地吻合。两种不同的畸变波模型的结果也已经发表，新的结果也将与这些计算结果进行比较。总体而言，新结果与实验更好地吻合。两种不同的畸变波模型的结果也已经发表，新的结果也将与这些计算结果进行比较。总体而言，新结果与实验更好地吻合。