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Dynamics studies of the H + DBr and D + HBr reactions by time-dependent wave packet method
Chemical Physics ( IF 2.3 ) Pub Date : 2020-06-24 , DOI: 10.1016/j.chemphys.2020.110904
Zhijun Zhang , Ziliang Zhu

The dynamics studies of the abstraction and exchange channels of the H + DBr and D + HBr reactions are carried out based on the potential energy surface reported by Li et al. (J. Chem. Phys. 2019, 151: 185102) in the collision energy range from 0.001 to 2.0 eV. The dynamics properties such as reaction probability, integral cross section, differential cross section, the ro-vibrational state distribution of products, specific-state rate constants, etc. are reported at state-to-state level of theory and compared with available theoretical and experimental values. The results indicate that present values are in general good agreement with experimental data for both H + DBr and D + HBr reactions. Furthermore, the isotopic and quantum tunneling effects are discussed. The differential cross sections reflect that the direct abstract mechanism plays a dominant role in the abstraction reactions and head-on “rebound” mechanism dominates the exchange reactions.



中文翻译:

时变波包方法研究H + DBr和D + HBr反应的动力学

H + DBr和D + HBr反应的抽象和交换通道的动力学研究是基于Li等人报道的势能面进行的。(J.Chem.Phys.2019,151:185102)的碰撞能量范围为0.001至2.0 eV。在状态间理论水平上报告了动力学特性,例如反应概率,积分横截面,微分横截面,产品的振动状态分布,特定状态速率常数等,并与可用的理论和实验值。结果表明,对于H + DBr和D + HBr反应,当前值与实验数据总体上吻合良好。此外,讨论了同位素和量子隧穿效应。

更新日期:2020-06-29
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