Chin. Phys. B, 2021, Vol. 30(7): 073102    DOI: 10.1088/1674-1056/abf559
 ATOMIC AND MOLECULAR PHYSICS Prev   Next

# State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

Juan Zhao(赵娟)1, Da-Guang Yue(岳大光)1, Lu-Lu Zhang(张路路)1, Shang Gao(高尚)1, Zhong-Bo Liu(刘中波)1, and Qing-Tian 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  State-to-state time-dependent quantum dynamics calculations have been carried out to study ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D/HD}+{\rm H}^{\prime}$ reactions on BKMP2 surface. The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results, moreover the rotational state-resolved reaction cross sections of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D}$ at collision energy $E_{\rm C} =0.5$ eV are closer to the experimental values than the ones calculated by Chao et al. [J. Chem. Phys. 117 8341 (2002)], which proves the higher precision of the quantum calculation in this work. In addition, the state-to-state dynamics of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HD}^{\prime}+{\rm H}$ reaction channel have been discussed in detail, and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly.
Keywords:  state-to-state      time-dependent quantum wave-packet method      differential cross sections
Received:  12 March 2021      Revised:  01 April 2021      Accepted manuscript online:  07 April 2021
 PACS: 31.15.xv (Molecular dynamics and other numerical methods) 34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 12004216), the Ph. D. Research Start-up Fund of Shandong Jiaotong University (Grant No. BS2020025), and the Shandong Natural Science Foundation, China (Grant Nos. ZR2020MF102 and ZR2020QA064).
Corresponding Authors:  Qing-Tian Meng     E-mail:  qtmeng@sdnu.edu.cn