AI Article Synopsis
- The CH + OH reaction is crucial in acetylene oxidation, producing important radicals for combustion processes.
- This study explores how different vibrational excitations affect the reaction dynamics using advanced trajectory calculations on a detailed potential energy surface.
- It concludes that specific vibrational modes influence reaction pathways differently, ultimately impacting the rate constants and product distribution, providing valuable insights into optimizing this chemical reaction.
Article Abstract
The CH + OH reaction is a key elementary reaction in acetylene oxidation, and the products forming in different reaction channels, such as CH and CH radicals, are also important for subsequent reaction processes in the combustion process. In this work, we investigated the dynamics of the CH + OH reaction with specific vibrational mode excitations and analyzed the mode specificity based on quasi-classical trajectory calculations on a recently developed full-dimensional potential energy surface. It is found that exciting OH stretching mode can promote the production of H + OCCH and CO + CH, while the excitation of C-H symmetric/antisymmetric stretching mode of CH can facilitate the HO + CH channel. Based on the prediction of vibrationally adiabatic and sudden vector projection models, the mode specificity in the CH + OH reaction can be attributed to the difference in the degree of coupling between the initial motion mode and the reaction coordinate of each reaction path, which ultimately leads to the changes in rate constants and the product branching ratios. These findings can offer theoretical insights to regulate the branching ratio of the multichannel CH + OH reaction.
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| http://dx.doi.org/10.1021/acs.jpca.4c03970 | DOI Listing |
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