Cite this article:
Juan Zhao, Da-Guang Yue, Lu-Lu Zhang, Shang Gao, Zhong-Bo Liu, Qing-Tian Meng. 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 methodJ. Chin. Phys. B, 2021, 30(7): 073102.
| Juan Zhao, Da-Guang Yue, Lu-Lu Zhang, Shang Gao, Zhong-Bo Liu, Qing-Tian Meng. 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 methodJ. Chin. Phys. B, 2021, 30(7): 073102. |
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
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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. -
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