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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)† |
| Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams(Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China |
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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.
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Received: 25 May 2022
Revised: 20 June 2022
Accepted manuscript online: 05 July 2022
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PACS:
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82.20.-w
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(Chemical kinetics and dynamics)
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82.20.Bc
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(State selected dynamics and product distribution)
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82.20.Ej
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(Quantum theory of reaction cross section)
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82.20.Xr
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(Quantum effects in rate constants (tunneling, resonances, etc.))
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11774043). |
Corresponding Authors:
Maodu Chen
E-mail: mdchen@dlut.edu.cn
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Cite this article:
Hanghang Chen(陈航航), Zijiang Yang(杨紫江), and Maodu Chen(陈茂笃)† State-to-state integral cross sections and rate constants for the N+(3P)+HD→NH+/ND++D/H reaction: Accurate quantum dynamics studies 2022 Chin. Phys. B 31 098204
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