-
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 
下载: 导出CSV
-
[1] Aumayr F, Ueda K, Sokell E, Schippers S, Sadeghpour H, Merkt F, Gallagher T F, Dunning F B, Scheier P, Echt O, Kirchner T, Fritzsche S, Surzhykov A, Ma X, Rivarola R, Fojon O, Tribedi L, Lamour E, Crespo López-Urrutia J R, Litvinov Y A, Shabaev V, Cederquist H, Zettergren H, Schleberger M, Wilhelm R A, Azuma T, Boduch P, Schmidt H T, Stöhlker T 2019 J. Phys. B 52 171003
Google Scholar
[2] Ma X W, Zhang S F, Wen W Q, Huang Z K, Hu Z M, Guo D L, Gao J W, Najjari B, Xu S Y, Yan S C, Yao K, Zhang R T, Gao Y, Zhu X L 2022 Chin. Phys. B 31 093401
Google Scholar
[3] 吴怡娇, 孟天鸣, 张献文, 谭旭, 马蒲芳, 殷浩, 任百惠, 屠秉晟, 张瑞田, 肖君, 马新文, 邹亚明, 魏宝仁 2024 73 240701
Google Scholar
Wu Y J, Meng T M, Zhang X W, Tan X, Ma P F, Yin H, Ren B H, Tu B S, Zhang R T, Xiao J, Ma X W, Zou Y M, Wei B R 2024 Acta Phys. Sin. 73 240701
Google Scholar
[4] 牛佳洁, 张唯唯, 祁月盈, 高俊文 2025 74 153402
Google Scholar
Niu J J, Zhang W W, Qi Y Y, Gao J W 2025 Acta Phys. Sin. 74 153402
Google Scholar
[5] 林晓贺, 林敏娟, 王堃, 吴勇, 任元, 王瑜, 李婕维 2025 74 152501
Google Scholar
Lin X H, Lin M J, Wang K, Wu Y, Ren Y, Wang Y, Li J W 2025 Acta Phys. Sin. 74 152501
Google Scholar
[6] 魏宝仁, 张瑞田 2025 中国科学: 物理学 力学 天文学 55 250008
Google Scholar
Wei B R, Zhang R T 2025 Sci. Sin. Phys. Mech. Astron. 55 250008
Google Scholar
[7] Wedlund C S, Bodewits D, Alho M, Hoekstra R, Behar E, Gronoff G, Gunell H, Nilsson H, Kallio E, Beth A 2019 Astron. Astrophys. 630 A35
Google Scholar
[8] Fuselier S A, Shelley E G, Goldstein B E, Goldstein R, Neugebauer M, Ip W H, Balsiger H, Rème H 1991 Astrophys. J. 379 734
Google Scholar
[9] Greenwood J B, Chutjian A, Smith S J 2000 Astrophys. J. 529 605
Google Scholar
[10] Koopman, D. W. 1968 Phys. Rev. 166 57
Google Scholar
[11] Rudd M E, Itoh A, Goffe T V 1985 Phys. Rev. A 32 2499
Google Scholar
[12] Rudd M E, Goffe T V, Itoh A, DuBois R D 1985 Phys. Rev. A 32 829
Google Scholar
[13] Sataka M, Yagishita A, Y Nakai 1990 J. Phys. B 23 1225
Google Scholar
[14] Bragg W H, Kleeman R 1905 Lond. Edinb. Dubl. Phil. Mag. J. Sci. 10 318
Google Scholar
[15] Garcia P M Y, Sigaud G M, Luna H, Santos A C F, Montenegro E C, Shah M B 2008 Phys. Rev. A 77 052708
Google Scholar
[16] Murakami M, Kirchner T, Horbatsch M 2012 Phys. Rev. A 86 022719
Google Scholar
[17] Jana D, Purkait K, Halder, Purkait M 2021 Eur. Phys. J. D 75 245
Google Scholar
[18] Zhang Y W, Gao J W, Wu Y, Zhou F Y, Wang J G, Sisourat N, Dubois A 2020 Phys. Rev. A 102 022814
Google Scholar
[19] Wang F, Hong X H, Wang J, Kim K S 2011 J. Chem. Phys. 134 154308
Google Scholar
[20] Yu W D, Gao C Z, Sato S A, Castro A, Rubio A, Wei B R 2021 Phys. Rev. A 103 032816
Google Scholar
[21] Hong X H, Wang F, Wu Y, Gou B C, Wang J G 2016 Phys. Rev. A 93 062706
Google Scholar
[22] Yu W D, Gao C Z, Zhang Y, Zhang F S, Hutton R, Zou Y, Wei B R 2018 Phys. Rev. A 97 032706
Google Scholar
[23] Qin S, Gao C Z, Yu W D, Qu Y Z 2021 Chin. Phys. Lett. 38 063101
Google Scholar
[24] Zhang H H, Yu W D, Gao C Z, Qu Y Z 2023 Chin. Phys. Lett. 40 043101
Google Scholar
[25] Tancogne-Dejean N, Oliveira M J, Andrade X, Appel Heiko, Borca C H, Breton G L, Buchholz F, Castro A, Corni S, Correa A A, Giovannini U D, Delgado A, Eich F G, Flick J, Gil G, Gomez A, Helbig N, Hübener H, Jestädt R, Jornet-Somoza J, Larsen A H, Lebedeva I V, Lüders M, Marques M A L, Ohlmann S T, Pipolo S, Rampp M, Rozzi C A, Strubbe D A, Sato S A, Schäfer C, Theophilou I, Welden A, Rubio A 2020 J. Chem. Phys. 152 124119
Google Scholar
[26] Vignale G 1995 Phys. Rev. Lett. 74 3233
Google Scholar
[27] Gómez Pueyo A, Marques M A, Rubio A, Castro A 2018 J. Chem. Theory Comput. 14 3040
Google Scholar
[28] Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703
Google Scholar
[29] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
Google Scholar
[30] Imai T W, Kimura M, Gu J P, Hirsch G, Buenker R J, Wang J G, Stancil P C, Pichl L 2003 Phys. Rev. A 68 012716
Google Scholar
下载:
计量
- 文章访问数: 336
- PDF下载量: 6
- 被引次数: 0
