低冲击能量下的水分子电子冲击电离。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-10-28 DOI:10.1063/5.0225885
A Tamin, S Houamer, T Khatir, L U Ancarani, C Dal Cappello
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引用次数: 0

摘要

我们使用一种名为 M3CWZ 的理论方法研究了水分子在低撞击能量下的电子撞击电离。在这个考虑了交换效应和碰撞后相互作用的模型中,连续电子(入射、散射和抛射)均由库仑波描述,库仑波与分子目标特性产生的随距离变化的电荷相对应。针对几种几何和运动构型计算了 1b1 或 3a1 轨道低撞击能量电离的三重差分截面,所有这些都处于偶极状态。通过与现有理论结果和在 Ei = 81 eV [Ren 等人,Phys. Rev. A 95, 022701 (2017)]和 Ei = 65 eV [Zhou 等人,Phys. Rev. A 104, 012817 (2021)]射弹能量下进行的 COLTRIMS 测量结果进行广泛比较,对 M3CWZ 模型进行了全面检验。与其他理论模型类似,我们观测到的角度分布与两组测量数据总体上吻合。与其他理论结果以及 81 eV 撞击能量下的交叉归一化相对尺度数据相比,我们计算的截面大小也令人满意。以绝对尺度测量的 65 eV 数据集为理论描述提供了进一步的挑战,总体而言,M3CWZ 的表现相当出色,可与其他理论相媲美。所提出的可变电荷方法在某种程度上可以捕捉到主要的多中心畸变效应,同时避免了高昂的计算成本。
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Electron-impact ionization of water molecules at low impact energies.

The electron-impact ionization of water molecules at low impact energies is investigated using a theoretical approach named M3CWZ. In this model, which considers exchange effects and post-collision interaction, the continuum electrons (incident, scattered, and ejected) are all described by a Coulomb wave that corresponds to distance-dependent charges generated from the molecular target properties. Triple differential cross-sections for low impact energy ionization of either the 1b1 or 3a1 orbitals are calculated for several geometrical and kinematical configurations, all in the dipole regime. The M3CWZ model is thoroughly tested with an extensive comparison with available theoretical results and COLTRIMS measurements performed at projectile energies of Ei = 81 eV [Ren et al., Phys. Rev. A 95, 022701 (2017)] and Ei = 65 eV [Zhou et al., Phys. Rev. A 104, 012817 (2021)]. Similar to other theoretical models, an overall good agreement with both sets of measured data is observed for the angular distributions. Our calculated cross-sections' magnitudes are also satisfactory when compared to the other theoretical results, as well as to the cross-normalized relative scale data at 81 eV impact energy. The 65 eV set of data, measured on an absolute scale, offers a further challenging task for theoretical descriptions, and globally the M3CWZ performs fairly well and comparably to other theories. The proposed approach with variable charges somehow allows to capture the main multicenter distortion effects while avoiding high computational costs.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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