中国物理B ›› 2023, Vol. 32 ›› Issue (3): 33401-033401.doi: 10.1088/1674-1056/ac8340

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A theoretical study of fragmentation dynamics of water dimer by proton impact

Zhi-Ping Wang(王志萍)1,†, Xue-Fen Xu(许雪芬)1, Feng-Shou Zhang(张丰收)2, and Xu Wang(王旭)1   

  1. 1 Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China;
    2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China
  • 收稿日期:2022-05-09 修回日期:2022-07-05 接受日期:2022-07-22 出版日期:2023-02-14 发布日期:2023-02-14
  • 通讯作者: Zhi-Ping Wang E-mail:zpwang03247@163.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11905160 and 11635003), the ‘333’ project of Jiangsu Province (Grant No. BRA2020327), and the Science Foundation of Wuxi Institute of Technology (Grant No. ZK201903).

A theoretical study of fragmentation dynamics of water dimer by proton impact

Zhi-Ping Wang(王志萍)1,†, Xue-Fen Xu(许雪芬)1, Feng-Shou Zhang(张丰收)2, and Xu Wang(王旭)1   

  1. 1 Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China;
    2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China
  • Received:2022-05-09 Revised:2022-07-05 Accepted:2022-07-22 Online:2023-02-14 Published:2023-02-14
  • Contact: Zhi-Ping Wang E-mail:zpwang03247@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11905160 and 11635003), the ‘333’ project of Jiangsu Province (Grant No. BRA2020327), and the Science Foundation of Wuxi Institute of Technology (Grant No. ZK201903).

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摘要： To investigate the collision processes of proton with the water dimer (H2O)2 at 50 eV, the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied. Six specific collision orientations with various impact parameters are considered. The reaction channels, the mass distribution and the fragmentation mass spectrum are explored. Among all launched samples, the probability of the channel of non-charge transfer scattering and charge transfer scattering is about 80%, hinting that the probability of fragmentation is about 20%. The reaction channel of proton exchange process 2 is taken as an example to exhibit the detailed microscopic dynamics of the collision process by inspecting the positions, the respective distance, the number of loss of electrons and the evolution of the electron density. The study of the mass distribution and the fragmentation mass spectrum shows that among all possible fragments, the fragment with mass 36 has the highest relative abundance of 65%. The relative abundances of fragments with masses 1, 35, and 34 are 20%, 13%, and 1.5%, respectively. For the total electron capture cross section, the present calculations agree with the available measurements and calculations over the energy range from 50 eV to 12 keV.

关键词: time-dependent density functional theory, water dimer, collision, proton

Abstract: To investigate the collision processes of proton with the water dimer (H2O)2 at 50 eV, the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied. Six specific collision orientations with various impact parameters are considered. The reaction channels, the mass distribution and the fragmentation mass spectrum are explored. Among all launched samples, the probability of the channel of non-charge transfer scattering and charge transfer scattering is about 80%, hinting that the probability of fragmentation is about 20%. The reaction channel of proton exchange process 2 is taken as an example to exhibit the detailed microscopic dynamics of the collision process by inspecting the positions, the respective distance, the number of loss of electrons and the evolution of the electron density. The study of the mass distribution and the fragmentation mass spectrum shows that among all possible fragments, the fragment with mass 36 has the highest relative abundance of 65%. The relative abundances of fragments with masses 1, 35, and 34 are 20%, 13%, and 1.5%, respectively. For the total electron capture cross section, the present calculations agree with the available measurements and calculations over the energy range from 50 eV to 12 keV.

Key words: time-dependent density functional theory, water dimer, collision, proton

中图分类号:  (Electronic excitation and ionization of molecules)

  • 34.50.Gb
82.30.Fi (Ion-molecule, ion-ion, and charge-transfer reactions) 36.40.Qv (Stability and fragmentation of clusters)