Mechanism of the collision energy and reagent vibration’s effects on the collision time for the reaction Ca+HCl

He, Xiaohu; Chao, Victor Wei-Keh; Han, Keli; Hao, Ce; Zhang, Yan

doi:10.1016/j.comptc.2014.12.023

Cited by 4 publications

(2 citation statements)

References 45 publications

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“…Elementary chemical reaction processes are normally idealized by various reaction mechanisms in the theoretical research. These mechanisms can be attributed to specific features of the corresponding PES, such as potential energy barrier or well. − Generally, barrier or well is considered to be responsible for the direct or indirect mechanism, respectively. As one of the direct mechanisms, the stripping mechanism has been studied in different literature reports. ,,,,, Conventionally, the stripping mechanism is regarded to be more common in ion–molecule reactions or some bimolecular reactions at relatively high E c . ,,,, Nevertheless, to our knowledge, the previous literature did not provide a distinct description of the relation between the stripping mechanism and the feature of the underlying PES.…”

Section: Resultsmentioning

confidence: 99%

“…These mechanisms can be attributed to specific features of the corresponding PES, such as potential energy barrier or well. [56][57][58][59][60][61] Generally, barrier or well is considered to be responsible for the direct or indirect mechanism, respectively. As one of the direct mechanisms, the stripping mechanism has been concerned in different literatures.…”

Section: Reaction Mechanismmentioning

confidence: 99%

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Quantum State-to-State Dynamics of the H + LiH → H₂ + Li Reaction

Zhang

et al. 2015

J. Phys. Chem. A

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State-to-state quantum dynamics calculations for the H + LiH (v = 0-1, j = 0) → H2 + Li reactions are performed based on an ab initio ground electronic state potential energy surface (PES). Total and product state-resolved integral and differential cross sections and rate constants are calculated. The present total integral cross sections and rate constants for the H + LiH (v = 0, j = 0) reaction are found to be in agreement with previous literature results. Product state-resolved integral cross sections and rate constants reveal that the H2 products are preferred to be formed in their rovibrational excited states. The differential cross sections show that the intensity of forward scattering for the H2 products in their rovibrational excited states is stronger than other states. The mechanisms for the v = 0 and v = 1 reactions are found to be highly consistent with each other. Further, the influence of the stripping mechanism on the H + LiH reaction is studied. It is found that the stripping mechanism could be responsible for the decrease of the reactivity, the product state distribution, and scattering direction of the H2 products. It is related to the "attractive" feature of the underlying PES.

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