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.1178341(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.
基金
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)
the Shandong Natural Science Foundation,China(Grant Nos.ZR2020MF102 and ZR2020QA064)。
作者简介
Corresponding Author:孟庆田,E-mail:qtmeng@sdnu.edu.cn。
