Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics

doi:10.1088/1674-1056/ac3989

中国物理B ›› 2022, Vol. 31 ›› Issue (4): 43102-043102.doi: 10.1088/1674-1056/ac3989

Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics

Dong Liu(刘栋)¹, Lulu Zhang(张路路)^1,†, Juan Zhao(赵娟)¹, Qin Zhang(张芹)¹, Yuzhi Song(宋玉志)², and Qingtian Meng(孟庆田)^2,‡

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2021-10-14 修回日期:2021-11-11 接受日期:2021-11-15 出版日期:2022-03-16 发布日期:2022-03-29
通讯作者: Lulu Zhang, Qingtian Meng E-mail:zhanglulu@sdjtu.edu.cn;qtmeng@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11904394 and 12004216) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2020QA064).

Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics

Dong Liu(刘栋)¹, Lulu Zhang(张路路)^1,†, Juan Zhao(赵娟)¹, Qin Zhang(张芹)¹, Yuzhi Song(宋玉志)², and Qingtian Meng(孟庆田)^2,‡

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2021-10-14 Revised:2021-11-11 Accepted:2021-11-15 Online:2022-03-16 Published:2022-03-29
Contact: Lulu Zhang, Qingtian Meng E-mail:zhanglulu@sdjtu.edu.cn;qtmeng@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11904394 and 12004216) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2020QA064).

摘要/Abstract

摘要： The dynamics of ${\rm C}+{\rm H_2}\rightarrow {\rm H}+{\rm CH}$ reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods. The analysis of reaction probabilities, integral cross sections, and rate coefficients reveal the essential Coriolis coupling effects in the quantum mechanical wave packet calculations.The calculated polarization-dependent differential cross section, $P$($\theta_r$) and $P$($\phi_r$) show that the $\bm j'$ of product rotational angular momentum is not only aligned along the $y$ axis and the direction of the vector $\bm x+\bm z$, but also strongly oriented along the positive $y$ axis.

关键词: quantum dynamics, quasiclassical trajectory method, C + H₂

Abstract: The dynamics of ${\rm C}+{\rm H_2}\rightarrow {\rm H}+{\rm CH}$ reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods. The analysis of reaction probabilities, integral cross sections, and rate coefficients reveal the essential Coriolis coupling effects in the quantum mechanical wave packet calculations.The calculated polarization-dependent differential cross section, $P$($\theta_r$) and $P$($\phi_r$) show that the $\bm j'$ of product rotational angular momentum is not only aligned along the $y$ axis and the direction of the vector $\bm x+\bm z$, but also strongly oriented along the positive $y$ axis.

Key words: quantum dynamics, quasiclassical trajectory method, C + H₂

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.10.+x (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.)) 03.67.Lx (Quantum computation architectures and implementations)

Dong Liu(刘栋), Lulu Zhang(张路路), Juan Zhao(赵娟), Qin Zhang(张芹), Yuzhi Song(宋玉志), and Qingtian Meng(孟庆田). Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics[J]. 中国物理B, 2022, 31(4): 43102-043102.

参考文献

[1] Gaydon A G and Wolfhard H G 1979 Flames-Their Structure, Radiation and Temperature, 4th edn. (New York:Wiley)
[2] Magain P and Gillet D 1987 Astrono. Astrophys. 184 L5
[3] Duley W W and Williams D A 1984 Interstellar Chemistry (London:Academic Press)
[4] Becker K H, Engelhardt B, Wiesenk P and Bayes D 1989 Chem. Phys. Lett. 154 342
[5] Dean A J, Davidson D F and Hanson R K 1991 J. Phys. Chem. 95 183
[6] Beärda R A, van Hemert M C and van Dishoeck E F 1992 J. Chem. Phys. 97 8240
[7] Scott D C, De Juan J, Robie D C, Schwartz-Lavi D and Reisler H 1992 J. Phys. Chem. 96 2509
[8] Jursich G M and Wiesenfeld J R 1985 J. Chem. Phys. 83 910
[9] Mikulecky K and Gericke K 1993 J. Chem. Phys. 98 1244
[10] Blint R and Newton M 1975 Chem. Phys. Lett. 32 178
[11] Joseph S and Varandas A J C 2009 J. Phys. Chem. A 113 4175
[12] Knowles P J, Handy N C and Carter S 1983 Mol. Phys. 49 681
[13] Harding L B 1983 J. Phys. Chem. 87 441
[14] Bunker P R, Jensen P, Kraemer W P and Beardsworth R 1986 J. Chem. Phys. 85 3724
[15] Jensen P and Bunker P R 1988 J. Chem. Phys. 89 1327
[16] Comeau D C, Shavitt I, Jensen P and Bunker P R 1989 J. Chem. Phys. 90 6491
[17] Harding L B, Guadagnini R and Schatz G C 1993 J. Phys. Chem. 97 5472
[18] Yarkony D R 1996 J. Chem. Phys. 104 2932
[19] Yarkony D R 1998 J. Chem. Phys. 109 7047
[20] Bussery-Honvault B, Honvault P and Launay J 2001 J. Chem. Phys. 115 10701
[21] Bussery-Honvault B, Julien J, Honvault P and Launay J 2005 Phys. Chem. Chem. Phys. 7 1476
[22] Abdallah D B, Najar F, Jaidane N, Lakhdar Z B and Honvault P 2008 Chem. Phys. Lett. 456 7
[23] Gamallo P, Defazio P, Akpinar S and Petrongolo C 2012 J. Phys. Chem. A 116 8291
[24] Zhang L L, Liu D, Yue D G, Song Y Z and Meng Q T 2020 J. Phys. B:At. Mol. Opt. Phys. 53 095202
[25] Banares L, Aoiz F, Vázquez S A, Ho T S and Rabitz H 2003 Chem. Phys. Lett. 374 243
[26] Lu R F, Wang Y H and Deng K M 2013 J. Comput. Chem. 34 1735
[27] Lin S Y and Guo H 2003 J. Chem. Phys. 119 11602
[28] Lin S Y and Guo H 2004 J. Phys. Chem. A. 108 2141
[29] Zhang C, Fu M, Shen Z, Ma H and Bian W 2014 J. Chem. Phys. 140 234301
[30] Wu Y, Zhang C, Cao J and Bian W 2014 J. Phys. Chem. A 118 4235
[31] Shen Z, Cao J and Bian W 2015 J. Chem. Phys. 142 164309
[32] Shen Z T, Ma H T, Zhang C F, Fu M K, Wu Y N, Bian W S and Cao J W 2017 Nat. Commun. 8 14094
[33] Sun Z P, Zhao W K and Yang C L 2017 Int. J. Quantum Chem. 117 e25431
[34] Zhang C F, Zheng Y J, Cao J W and Bian W S 2017 RSC Adv. 7 34348
[35] González-Lezana T, Larrégaray P, Bonnet L, Wu Y and Bian W S 2018 J. Chem. Phys. 148 234305
[36] van Harrevelt R, van Hemert M C and Schatz G C 2002 J. Chem. Phys. 116 6002
[37] Liu D, Zhao J, Wang L F, Song Y Z, Meng Q T and Zhang L L 2020 Chem. Phys. Lett. 749 137398
[38] Zhang D H and Zhang J Z H 1994 J. Chem. Phys. 101 1146
[39] Varandas A J, Chu T S, Han K L and Caridade P J 2006 Chem. Phys. Lett. 421 415
[40] Chu T S and Han K L 2005 J. Phys. Chem. A 109 2050
[41] Zhang Y, Cao E, Gao S B, Huang X, Meng Q T and Song Y Z 2017 Int. J. Quantum Chem. 117 e25343
[42] Zhang J Y, Xu T, Ge Z W, Zhao J, Gao S B and Meng Q T 2020 Chin. Phys. B 29 063101
[43] Zhao J, Xu T, Zhang L L and Wang L F 2020 Chin. Phys. B 29 023105
[44] Han K L, Zheng X G, Sun B F, He G Z and Zhang R Q 1991 Chem. Phys. Lett. 181 474
[45] Ju L P, Han K L and Zhang J Z H 2009 J. Comput. Chem. 30 305
[46] Chu T S and Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[47] Lin S Y, Han K L and Zhang J Z 2000 Chem. Phys. Lett. 324 122
[48] Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201

Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics

Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 11

Metrics

本文评价

推荐阅读 0

[1]	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.
[2]	Jintao Yang(杨锦涛), Junpeng Cao(曹俊鹏), and Wen-Li Yang(杨文力). Dynamical learning of non-Markovian quantum dynamics[J]. 中国物理B, 2022, 31(1): 10314-010314.
[3]	许婷, 赵娟, 王宪龙, 孟庆田. Reaction mechanism of D+ND→N+D₂ and its state-to-state quantum dynamics[J]. 中国物理B, 2019, 28(2): 23102-023102.
[4]	王宪龙, 高峰, 高守宝, 张路路, 宋玉志, 孟庆田. Novel potential energy surface-based quantum dynamics of ion-molecule reaction O⁺+D₂ →OD⁺+D[J]. 中国物理B, 2018, 27(4): 43104-043104.
[5]	赵娟, 吴慧, 孙海波, 王立飞. State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface[J]. 中国物理B, 2018, 27(2): 23102-023102.
[6]	V N Likhachev, O I Shevaleevskii, G A Vinogradov. Quantum dynamics of charge transfer on the one-dimensional lattice: Wave packet spreading and recurrence[J]. 中国物理B, 2016, 25(1): 18708-018708.
[7]	张静, 高守宝, 吴慧, 孟庆田. State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis[J]. 中国物理B, 2015, 24(8): 83104-083104.
[8]	魏巍, 高守宝, 孙兆鹏, 宋玉志, 孟庆田. A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations[J]. , 2014, 23(7): 73101-073101.
[9]	沙广燕, 袁久闯, 孟长功, 陈茂笃. Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃[J]. 中国物理B, 2014, 23(1): 18202-018202.
[10]	程大海, 袁久闯, 杨天罡, 陈茂笃. Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃[J]. 中国物理B, 2013, 22(6): 68202-068202.
[11]	彭俊, 邬云文, 李小娟. Quantum dynamic behaviour in a coupled cavities system[J]. 中国物理B, 2012, 21(6): 60302-060302.