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

• 作者: Juan Zhao Da-Guang Yue Lu-Lu Zhang Shang Gao Zhong-Bo Liu Qing-Tian Meng
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（7）
• 所属期刊栏目: ATOMIC AND MOLECULAR PHYSICS
• 页码范围: 219-227
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/abf559

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.