State-to-state dynamics of D + DBr reaction

Yuan Fang-Yuan; Zhu Zi-Liang

doi:10.7498/aps.69.20200321

Abstract

The state-to-state quantum dynamics studies of the abstraction channel D + DBr → Br + D₂ and exchange channel $\rm D' + DBr \to D + D'Br$ of the D +DBr reaction are carried out by using the time-dependent wave packet method with second-order split operator in a collision energy range from 0 to 2.0 eV. The potential energy surface reported by Li et al. (Li W T, He D, Sun Z G 2019 J. Chem. Phys. 151 185102) is adopted in this work. The dynamics properties such as reaction probability, integral cross section (ICS), differential cross section (DCS), the distribution of product ro-vibrational states, specific-state rate constant, etc. are reported and compared with available theoretical and experimental values. The ICSs are compared with the values reported by Zhang et al. and good agreement is achieved between each other, except a little difference at high collision energy. The specific-state rate constants of the title reaction are studied in a temperature range from 200 to 1000 K and present values are in good agreement with experimental data and the Zhang et al.’s results. For abstraction reaction, the backward DCSs reflect the head on “rebound” mechanism dominates in the low collision energy region and abstract mechanism plays a dominant role for the abstraction reaction at high collision energy. In addition, sideward DCSs are observed which stem from the crossing of the two electronic states on the potential energy surface and these values are not reliable. For exchange reaction, the head on “rebound” mechanism dominates the reaction in the collision energy range studied. However, the forward and sideward DCSs are more and more apparent as the collision energy increases.

Keywords:

Authors and contacts

College of General Education, Weifang University of Science and Technology, Shouguang 262700, China

Corresponding author: Yuan Fang-Yuan, yuanfy0505@163.com

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References

[1]	Husain D, Slater K H 1980 J. Chem. Soc., Faraday Trans. 76 606 Google Scholar
[2]	Jourdain J L, Lebras G, Combourieu J 1981 Chem. Phys. Lett. 78 483 Google Scholar
[3]	Seakins P W, Pilling M J 1991 J. Phys. Chem. 95 9878 Google Scholar
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[27]	张静, 魏巍, 高守宝, 孟庆田 2015 64 063101 Google Scholar Zhang J, Wei W, Gao S B, Meng Q T 2015 Acta Phys. Sin. 64 063101 Google Scholar
[28]	段志欣, 邱明辉, 姚翠霞 2014 63 063402 Google Scholar Duan Z X, Qiu M H, Yao C X 2014 Acta Phys. Sin. 63 063402 Google Scholar
[29]	袁美玲, 李文涛 2019 68 083401 Google Scholar Yuan M L, Li W T 2019 Acta Phys. Sin. 68 083401 Google Scholar
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Cited By

图 1 势能面的最小能量路径　(a) 抽取反应通道; (b) 置换反应通道

Figure 1. Minimum energy path of the potential energy surface: (a) Abstraction channel; (b) exchange channel.

DownLoad: Full-Size Img PowerPoint

图 2 若干总角动量J的反应概率　(a) 抽取反应; (b) 置换反应

Figure 2. The reaction probabilities of several selected total angular momentum J: (a) Abstraction reaction; (b) exchange reaction.

DownLoad: Full-Size Img PowerPoint

图 3 (a) 抽取反应总积分截面和文献[24]的结果比较; (b) 抽取反应振动分辨的积分截面

Figure 3. (a) Comparison between present total integral cross section of abstraction reaction and the values obtained from Ref. [24]; (b) the vibrational state-resolved integral cross section of abstraction reaction.

DownLoad: Full-Size Img PowerPoint

图 4 在若干选择的碰撞能下, 产物D₂的振转态分布

Figure 4. The ro-vibrational distribution of D₂ at several selected collision energies.

DownLoad: Full-Size Img PowerPoint

图 5 置换反应总的积分截面和振动分辨的积分截面

Figure 5. The total and vibrational state-resolved integral cross section of exchange reaction.

DownLoad: Full-Size Img PowerPoint

图 6 在若干选择的碰撞能下, 置换反应的产物的振转分布

Figure 6. The ro-vibrational distribution of products for exchange reaction at several selected collision energies.

DownLoad: Full-Size Img PowerPoint

图 7 (a) 在若干碰撞能下, 抽取反应的微分截面; (b) 在若干碰撞能下, 置换反应的微分截面

Figure 7. (a) The differential cross sections of abstraction reaction at several selected collision energies; (b) the differential cross sections of exchange reaction at several selected collision energies.

DownLoad: Full-Size Img PowerPoint

图 8 (a) 在200−1000 K温度范围内, 抽取反应的速率常数以及文献[1,6,24]的结果; (b) 在0−3000 K温度范围内, 置换反应的速率常数

Figure 8. (a) The rate constant of abstraction reaction and the values obtained from Refs.[1,6,24] in the temperature range from 200 to 1000 K; (b) the rate constant of the exchange reaction in the temperature range from 0 to 3000 K.

DownLoad: Full-Size Img PowerPoint

map

[1]	Husain D, Slater K H 1980 J. Chem. Soc., Faraday Trans. 76 606 Google Scholar
[2]	Jourdain J L, Lebras G, Combourieu J 1981 Chem. Phys. Lett. 78 483 Google Scholar
[3]	Seakins P W, Pilling M J 1991 J. Phys. Chem. 95 9878 Google Scholar
[4]	Talukdar R K, Warren R F, Vaghijiani G L, Ravishankara A R 1992 Int. J. Chem. Kinet. 24 973 Google Scholar
[5]	Mitchell T J, Gonzalez A C, Benson S W 1995 J. Phys. Chem. 99 16960 Google Scholar
[6]	Umemoto H, Wada Y, Tsunashima S, Takayanagi T, Sato S 1990 Chem. Phys. 143 333 Google Scholar
[7]	Aker P M, Germann G J, Tabor K D, Valentini J J 1989 J. Chem. Phys. 90 4809 Google Scholar
[8]	Aker P M, Germann G J, Valentini J J 1989 J. Chem. Phys. 90 4795 Google Scholar
[9]	Aker P M, Valentini J J 1993 Int. Rev. Phys. Chem. 12 363 Google Scholar
[10]	Pomerantz A E, Camden J P, Chiou A S, Ausfelder F, Chawla N, Hase W L, Zare R N 2005 J. Am. Chem. Soc. 127 16368 Google Scholar
[11]	Lynch G C, Truhlar D G, Brown F B, Zhao J G 1995 J. Phys. Chem. 99 207 Google Scholar
[12]	Kurosaki Y, Takayanagi T 2003 J. Chem. Phys. 119 7838 Google Scholar
[13]	Kurosaki Y, Takayanagi T 2005 Chem. Phys. Lett. 406 121 Google Scholar
[14]	Quan W L, Song Q, Tang B Y 2007 Chem. Phys. Lett. 437 165 Google Scholar
[15]	Quan W L, Song Q, Tang B Y 2007 Chem. Phys. Lett. 442 228 Google Scholar
[16]	Quan W L, Tang P Y, Tang B Y 2007 Int. J. Quantum Chem. 107 657 Google Scholar
[17]	Fu B, Zhang D H 2007 J. Phys. Chem. A 111 9516 Google Scholar
[18]	Fu B, Zhou Y, Zhang D H 2008 J. Theor. Comput. Chem. 7 777 Google Scholar
[19]	Jiang B, Xie C J, Xie D Q 2011 J. Chem. Phys. 134 114301 Google Scholar
[20]	Xie C J, Jiang B, Xie D Q 2011 J. Chem. Phys. 134 184303 Google Scholar
[21]	Jiang B, Xie C J, Xie D Q 2011 J. Chem. Phys. 135 164311 Google Scholar
[22]	Xie C J, Jiang B, Xie D Q, Sun Z G 2012 J. Chem. Phys. 136 114310 Google Scholar
[23]	Zhang A J, Zhang P Y, Chu T S, Han K L, He G Z 2012 J. Chem. Phys. 137 194305 Google Scholar
[24]	Zhang A J, Jia J F, Wu H S, He G Z 2014 J. Mol. Model. 20 2367 Google Scholar
[25]	Li W T, He D, Sun Z G 2019 J. Chem. Phys. 151 185102 Google Scholar
[26]	李文涛, 于文涛, 姚明海 2018 67 103401 Google Scholar Li W T, Yu W T, Yao M H 2018 Acta Phys. Sin. 67 103401 Google Scholar
[27]	张静, 魏巍, 高守宝, 孟庆田 2015 64 063101 Google Scholar Zhang J, Wei W, Gao S B, Meng Q T 2015 Acta Phys. Sin. 64 063101 Google Scholar
[28]	段志欣, 邱明辉, 姚翠霞 2014 63 063402 Google Scholar Duan Z X, Qiu M H, Yao C X 2014 Acta Phys. Sin. 63 063402 Google Scholar
[29]	袁美玲, 李文涛 2019 68 083401 Google Scholar Yuan M L, Li W T 2019 Acta Phys. Sin. 68 083401 Google Scholar
[30]	Zhai H S, Liang G L, Ding J X, Liu Y F 2019 Chin. Phys. B 28 053401 Google Scholar
[31]	Feit M D, Fleck J A, Steiger A 1982 J. Comput. Phys. 47 412 Google Scholar
[32]	Fleck J A, Morris Jr J R, Feit M D 1976 Appl. Phys. 10 129
[33]	Light J C, Hamilton I P, Lill J V 1985 J. Chem. Phys. 82 1400 Google Scholar
[34]	Gómez-Carrasco S, Roncero O 2006 J. Chem. Phys. 125 054102 Google Scholar
[35]	Sun Z G, Lin X, Lee S Y, Zhang D H 2009 J. Phys. Chem. A 113 4145 Google Scholar
[36]	Polanyi J C 1987 Angew. Chem. Int. Ed. 26 952 Google Scholar
[37]	Yue D G, Zhang L L, Zhao J, Song Y Z, Meng Q T 2019 Eur. Phys. J. D 73 219 Google Scholar

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Vol. 69, Issue 11 - 2020-06-05

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