| 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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| 作者单位： | 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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| 基金项目： | 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). |
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| 摘 要： | State-to-state time-dependent quantum dynamics calculations have been carried out to study H+DH'→HH'+D/HD+H' 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 H+DH'→HH‘+D at collision energy Ec=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 H+DH'→ HD'+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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| 收稿时间： | 2021-03-12 |
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