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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 |
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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.
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Received: 14 October 2021
Revised: 11 November 2021
Accepted manuscript online: 15 November 2021
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PACS:
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31.15.xv
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(Molecular dynamics and other numerical methods)
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34.10.+x
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(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
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03.67.Lx
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(Quantum computation architectures and implementations)
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| Fund: 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). |
Corresponding Authors:
Lulu Zhang, Qingtian Meng
E-mail: zhanglulu@sdjtu.edu.cn;qtmeng@sdnu.edu.cn
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Cite this article:
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 2022 Chin. Phys. B 31 043102
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[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 |
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