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

doi:10.1088/1674-1056/ac7e3a

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

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

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)^†

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).

1. Supplementary Materials.zip(20KB)

摘要/Abstract

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.))

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[J]. 中国物理B, 2022, 31(9): 98204-098204.

参考文献

[1] Dalgarno A and Black J H 1976 Rep. Prog. Phys. 39 573
[2] Winnewisser G and Herbst E 1993 Rep. Prog. Phys. 56 1209
[3] Dalgarno A, Herbst E, Novick S and Klemperer W 1973 Astrophys. J. 183 L131
[4] Dislaire V, Hily-Blant P, Faure A, Maret S, Bacmann A and Pineau Des Forêts G 2012 Astron. Astrophys. 537 A20
[5] Crutcher R M and Watson W D 1976 Astrophys. J. 209 778
[6] Gittins M A and Hirst D M 1975 Chem. Phys. Lett. 35 534
[7] Peyerimhoff S D and Buenker R J 1979 Chem. Phys. 42 167
[8] Ervin K M and Armentrout P B 1987 J. Chem. Phys. 86 2659
[9] Sunderlin L S and Armentrout P B 1994 J. Chem. Phys. 100 5639
[10] Marquette J B, Rebrion C and Rowe B R 1988 J. Chem. Phys. 89 2041
[11] Adams N G and Smith D 1985 Chem. Phys. Lett. 117 67
[12] Zymak I, Hejduk M, Mulin D, Plašil R, Glosík J and Gerlich D 2013 Astrophys. J. 768 86
[13] Barlow S E, Luine J A and Dunn G H 1986 Int. J. Mass Spectrom. Ion Proc. 74 97
[14] Hansen S G, Farrar J M and Mahan B H 1980 J. Chem. Phys. 73 3750
[15] Mahan B H and Ruska W E W 1976 J. Chem. Phys. 65 5044
[16] Grozdanov T P and McCarroll R 2015 J. Phys. Chem. A 119 5988
[17] Grozdanov T P, McCarroll R and Roueff E 2016 Astron. Astrophys. 589 A105
[18] Gerlich D 1989 J. Chem. Phys. 90 3574
[19] Nyman G 1992 J. Chem. Phys. 96 3603
[20] Nyman G and Wilhelmsson U 1992 J. Chem. Phys. 96 5198
[21] Gonzalez M, Aguilar A and Sayos R 1989 Chem. Phys. 132 137
[22] Russell C L and Manolopoulos D E 1999 J. Chem. Phys. 110 177
[23] Wilhelmsson U, Siegbahn P E M and Schinke R 1992 J. Chem. Phys. 96 8202
[24] Yang Z, Wang S, Yuan J and Chen M 2019 Phys. Chem. Chem. Phys. 21 22203
[25] Mao Y, Yuan J, Yang Z and Chen M 2020 Sci. Rep. 10 3410
[26] Yuan J, Cheng D and Chen M 2014 RSC Adv. 4 36189
[27] Buren B, Yang Z and Chen M 2020 Phys. Chem. Chem. Phys. 22 3633
[28] Bai Y, Buren B, Yang Z and Chen M 2021 Chem. Phys. Lett. 764 138279
[29] Zhang P Y and Han K L 2013 J. Phys. Chem. A 117 8512
[30] Sun Z, Lin X, Lee S Y and Zhang D H 2009 J. Phys. Chem. A 113 4145
[31] Buren B, Yang Z and Chen M 2019 Chem. Phys. Lett. 723 128
[32] Yang Z, Mao Y and Chen M 2021 J. Phys. Chem. A 125 235
[33] Yang Z, Yuan J, Wang S and Chen M 2018 RSC Adv. 8 22823
[34] Xu T, Zhao J, Wang X L and Meng Q T 2019 Chin. Phys. B 28 023102
[35] Zhang D H, Wu Q and Zhang J Z H 1995 J. Chem. Phys. 102 124
[36] Sun Z, Guo H and Zhang D H 2010 J. Chem. Phys. 132 084112
[37] Buren B, Chen M, Sun Z and Guo H 2021 J. Phys. Chem. A 125 10111
[38] Zhao H, Umer U, Hu X, Xie D and Sun Z 2019 J. Chem. Phys. 150 134105
[39] Lin S Y and Guo H 2004 J. Chem. Phys. 120 9907
[40] Lee S H and Liu K 1998 Chem. Phys. Lett. 290 323
[41] Yang H, Han K L, Schatz G C, Lee S H, Liu K, Smith S C and Hankel M 2009 Phys. Chem. Chem. Phys. 11 11587
[42] Yang H, Han K L, Schatz G C, Smith S C and Hankel M 2009 J. Phys.:Conf. Ser. 185 012056
[43] Zhang J Y, Xu T, Ge Z W, Zhao J, Gao S B and Meng Q T 2020 Chin. Phys. B 29 063101
[44] De Fazio D, Aquilanti V, Cavalli S, Aguilar A and Lucas J M 2006 J. Chem. Phys. 125 133109
[45] Lee S H, Dong F and Liu K 2002 J. Chem. Phys. 116 7839
[46] Lee S H, Dong F and Liu K 2006 J. Chem. Phys. 125 133106
[47] Wang X L, Gao F, Gao S B, Zhang L L, Song Y Z and Meng Q T 2018 Chin. Phys. B 27 043104

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

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

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