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太阳风中的He离子与H2O分子碰撞的电荷转移截面是天体等离子体建模等领域所需的重要数据. 然而, 当前对应太阳风速度范围的中低能区He+离子与H2O分子碰撞的单电荷转移截面实验测量数据有限, 基于第一性原理的理论计算尚未开展. 本工作利用含时密度泛函非绝热耦合分子动力学模型, 计算了1.33—1800 keV宽能量范围内He+离子与H2O分子碰撞的单电荷转移截面. 模拟采用反转碰撞框架, 探究了电荷转移和电子离子耦合动力学, 发现H2O分子的单电荷转移截面有较强的分子取向依赖特性, 并且低能区和高能区不同分子取向对截面的贡献有显著区别. 截面计算结果与已有的实验以及经典理论模型数据较为符合, 表明本文所用理论方法和数值框架不仅适用于处理非裸核离子和分子碰撞的电荷转移过程, 还能定量分析分子取向对截面的影响. 这为后续复杂碰撞体系的相关截面计算奠定了基础. 本文数据集可在
https://doi.org/10.57760/sciencedb.j00213.00193 中访问获取.The charge transfer cross sections of collisions between He ions in the solar wind and H2O molecule constitute essential data required for the astrophysical plasma modeling. However, experimental measurements of single charge transfer (SCT) cross sections for He+-H2O collisions at low-to-intermediate energies (corresponding to the velocity range of the solar wind) are extremely scarce, and first-priciple theoretical calculations have not been conducted. In this study, employing the time-dependent density functional theory nonadiabatically coupled with the molecular dynamics, the SCT cross sections are calculated for He+-H2O collisions over a broad energy range of 1.33–1800 keV. An inverse collision framework is used to investigate the charge transfer dynamics and electron-ion coupling processes. It is found that the SCT cross section exhibits a strong dependence on the molecular orientation. Furthermore, there are significant differences in the contributions of different molecular orientations to the cross section between low-energy and high-energy regions. The computed cross section results show good agreement with the existing data obtained from experiments and classical theoretical models. This indicates that the present theoretical method and numerical framework are not only applicable to handling the charge transfer processes in collisions between dressed ions and molecules but also enable the quantitative analysis of the effect of molecular orientation on the cross section. This study lays a foundation for cross section calculations of complex collision systems. The datasets presented in this paper are openly available athttps://doi.org/10.57760/sciencedb.j00213.00193 . -
图 1 反转碰撞框架下He+离子与H2O分子碰撞示意图, 其中(a)—(c)代表3种不同分子取向, $ {V_\tau } $为离子俘获电子的空间
Fig. 1. Schematic of He+–H2O collisions with (a)–(c) three different molecular orientations in the inverse collision framework. $ {V_\tau } $ is the electron capture region of He+ ion.
图 2 (a) He+离子与H2O分子碰撞的单电荷转移截面以及(b)不同分子取向对截面的贡献 (a) Rudd等[12]以及Sataka等[13]数据是基于布拉格加和规则得到的截面, Garcia等[15]数据分别是He+离子单电子俘获下产生的H2O+截面以及所有碎片离子截面之和; (b) 方向1, 2, 3分别对应图1(a)—(c)三个分子取向
Fig. 2. (a) SCT cross sections of He+-H2O collisions; (b) SCT cross sections under different molecular orientations. In panel (a), the data of Rudd et al.[12] and Sataka et al. [13] are deduced by the Bragg additivity rule, while the data of Garcia et al. [15] are the cross sections of H2O+ fragments or all ionic fragments produced by the single capture of He+ collisions. Directions 1–3 in panel (b) correspond to the molecular orientations in Figs. 1(a)–(c).
图 3 He+离子不同俘获半径下SCT概率随(a)碰撞参数和(b)模拟时间的变化
Fig. 3. SCT probabilities as a function of (a) impact parameter and (b) simulation time under different He+ capture radii.
图 4 He+离子与H2O分子碰撞计算空间内的电子密度分布图
Fig. 4. Snapshots of the electronic density distribution inside the simulation box for He+-H2O collisions.
表 1 He+离子与H2O分子不同分子取向下的SCT截面以及平均值
Table 1. SCT cross sections of He+-H2O collisions under different molecular orientations and corresponding average values.
He+离子能量$ E $/keV 单电荷转移截面$ {\sigma _{1, 0}} $/(10–16 cm2) 方向1 方向2 方向3 平均值 1.33 6.4895 4.0354 7.3813 5.9687 6 7.2039 4.9772 6.5549 6.2453 16 6.7987 5.7614 6.3374 6.2992 40 5.2655 4.5122 5.6925 5.1567 100 3.3082 2.3264 2.9646 2.8664 400 0.7949 0.6441 0.6932 0.71073 800 0.2321 0.1397 0.1057 0.15917 1800 0.0226 0.0178 0.0140 0.018133 
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