中国物理B ›› 2022, Vol. 31 ›› Issue (9): 98204-098204.doi: 10.1088/1674-1056/ac7e3a

• • 上一篇    下一篇

State-to-state integral cross sections and rate constants for the N+(3P)+HD→NH+/ND++D/H reaction: Accurate quantum dynamics studies

Hanghang Chen(陈航航), Zijiang Yang(杨紫江), and Maodu Chen(陈茂笃)   

  1. Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams(Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China
  • 收稿日期:2022-05-25 修回日期:2022-06-20 接受日期:2022-07-05 出版日期:2022-08-19 发布日期:2022-09-03
  • 通讯作者: Maodu Chen E-mail:mdchen@dlut.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11774043).

State-to-state integral cross sections and rate constants for the N+(3P)+HD→NH+/ND++D/H reaction: Accurate quantum dynamics studies

Hanghang Chen(陈航航), Zijiang Yang(杨紫江), and Maodu Chen(陈茂笃)   

  1. Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams(Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China
  • Received:2022-05-25 Revised:2022-06-20 Accepted:2022-07-05 Online:2022-08-19 Published:2022-09-03
  • Contact: Maodu Chen E-mail:mdchen@dlut.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11774043).

摘要: The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics. Herein, the state-to-state quantum time-dependent wave packet calculations of N$^{+}$($^{3}$P)$+{\rm HD}\to {\rm NH}^{+}$/ND$^{+} +{\rm D/H}$ reaction are carried out based on the recently developed potential energy surface [Phys. Chem. Chem. Phys. 21 22203 (2019)]. The integral cross sections (ICSs) and rate coefficients of both channels are precisely determined at the state-to-state level. The results of total ICSs and rate coefficients present a dramatic preference on the ND$^{+}$ product over the NH$^{+}$ product, conforming to the long-lived complex-forming mechanism. Product state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states, and the ND$^{+}$ product has a hotter rotational state distribution. Moreover, the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two channels. The present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical reaction. The datasets presented in this paper, including the ICSs and rate coefficients of the two products for the title reaction, are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00034.

关键词: quantum dynamics, integral cross sections, rate coefficients

Abstract: The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics. Herein, the state-to-state quantum time-dependent wave packet calculations of N$^{+}$($^{3}$P)$+{\rm HD}\to {\rm NH}^{+}$/ND$^{+} +{\rm D/H}$ reaction are carried out based on the recently developed potential energy surface [Phys. Chem. Chem. Phys. 21 22203 (2019)]. The integral cross sections (ICSs) and rate coefficients of both channels are precisely determined at the state-to-state level. The results of total ICSs and rate coefficients present a dramatic preference on the ND$^{+}$ product over the NH$^{+}$ product, conforming to the long-lived complex-forming mechanism. Product state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states, and the ND$^{+}$ product has a hotter rotational state distribution. Moreover, the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two channels. The present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical reaction. The datasets presented in this paper, including the ICSs and rate coefficients of the two products for the title reaction, are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00034.

Key words: quantum dynamics, integral cross sections, rate coefficients

中图分类号:  (Chemical kinetics and dynamics)

  • 82.20.-w
82.20.Bc (State selected dynamics and product distribution) 82.20.Ej (Quantum theory of reaction cross section) 82.20.Xr (Quantum effects in rate constants (tunneling, resonances, etc.))