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

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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. 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. 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: 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)