Single charge transfer cross sections of He<sup>+</sup>-H<sub>2</sub>O collisions

ZHANG Yu; ZHU Yayan; QI Yueying; QU Yizhi; YU Wandong

doi:10.7498/aps.74.20251230

Abstract

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 at https://doi.org/10.57760/sciencedb.j00213.00193.

Keywords:

time-dependent density-functional theory /
ion collision /
charge transfer /
dressed ion

Authors and contacts

1.
College of Mechanical Engineering, Jiaxing University, Jiaxing 314001, China
2.
School of Optoelectronics, University of Chinese Academy of Sciences, Beijing 100049, China
3.
Frontier Innovation Center for Structure and Dynamics of Matter, School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China
4.
National Key Laboratory of Computational Physics, Beijing 100088, China

Corresponding author: QI Yueying, yying_qi@zjxu.edu.cn ; QU Yizhi, yzqu@ucas.ac.cn ; YU Wandong, wandong.yu@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12104185, 12104019, 12374229, U2430208), the Jiaxing Young Sci-Tech Talent Special Program, China (Grant No. 2024AY40007), and the Natural Science Research Start-up Foundation of Recruiting Talents of Nanjing University of Posts and Telecommunications, China (Grant No. NY223203).

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References

[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 物理学报 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 物理学报 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 物理学报 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
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[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, Nakai Y 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
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[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

Cited By

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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 Fig. 1(a)–(c).

DownLoad: Full-Size Img PowerPoint

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

Figure 3. SCT probabilities as a function of (a) impact parameter and (b) simulation time under different He⁺ capture radii.

DownLoad: Full-Size Img PowerPoint

图 4 He⁺离子与H₂O分子碰撞计算空间内的电子密度分布图

Figure 4. Snapshots of the electronic density distribution inside the simulation box for He⁺-H₂O collisions.

DownLoad: Full-Size Img PowerPoint

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)
He⁺离子能量E/keV	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

DownLoad: 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 物理学报 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 物理学报 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 物理学报 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, Nakai Y 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

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Single charge transfer cross sections of He⁺-H₂O collisions

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Corresponding author: QI Yueying, yying_qi@zjxu.edu.cn ; QU Yizhi, yzqu@ucas.ac.cn ; YU Wandong, wandong.yu@njupt.edu.cn

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Single charge transfer cross sections of He+-H2O collisions

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Corresponding author: QI Yueying, yying_qi@zjxu.edu.cn ; QU Yizhi, yzqu@ucas.ac.cn ; YU Wandong, wandong.yu@njupt.edu.cn

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Single charge transfer cross sections of He⁺-H₂O collisions