This paper presents a comprehensive investigation of the hydrogen abstraction reactions of -propylbenzene during the combustion process, encompassing 14 reaction systems. The harmonic and anharmonic reaction rate constants were computed over a temperature range of 300–4000 K and the paper derived kinetic and thermodynamic parameters for these reactions. The findings indicate that, in the majority of the reactions, the harmonic reaction rate constants consistently exceed the anharmonic ones, particularly in the high-temperature regime, showcasing a significant disparity between the two. However, it is important to acknowledge the presence of certain differences, such as the presence of a negative temperature coefficient in R12. The study demonstrates the notable influence of anharmonic effects while validating the feasibility of the YL (Yao and Lin) method and these results provide reliable data for the engine combustion reaction mechanism construction.

中文翻译：

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正丙苯燃烧机理中夺氢非简谐效应的计算

本文对氢的夺取反应进行了全面的研究。-丙苯在燃烧过程中，包含14个反应系统。计算了 300-4000 K 温度范围内的简谐和非简谐反应速率常数，并得出了这些反应的动力学和热力学参数。研究结果表明，在大多数反应中，谐波反应速率常数始终超过非谐波反应速率常数，特别是在高温状态下，显示出两者之间存在显着差异。然而，重要的是要承认某些差异的存在，例如 R12 中存在负温度系数。该研究证明了非简谐效应的显着影响，同时验证了YL（Yao和Lin）方法的可行性，这些结果为发动机燃烧反应机制的构建提供了可靠的数据。