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Chin. Phys. B, 2022, Vol. 31(4): 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
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.
Keywords:  quantum dynamics      quasiclassical trajectory method      C + H2  
Received:  14 October 2021      Revised:  11 November 2021      Accepted manuscript online:  15 November 2021
PACS:  31.15.xv (Molecular dynamics and other numerical methods)  
  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)  
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:;

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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