Details

Autor(en) / Beteiligte

• Zhao, Juan
• Yue, Da-Guang
• Zhang, Lu-Lu
• Gao, Shang
• Liu, Zhong-Bo
• Meng, Qing-Tian

Titel

State-to-state dynamics of reactions H + DH’(ν = 0,j = 0) → HH’(ν’,j’) + D/HD(ν’,j’) + H’ with time-dependent quantum wave packet method

Ist Teil von

• Chinese physics B, 2021-07, Vol.30 (7), p.73102-227

Ort / Verlag

School of Science,Shandong Jiaotong University,Jinan 250357,China%School of Physics and Electronics,Shandong Normal University,Jinan 250358,China

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 E 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 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.