论文部分内容阅读
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.