论文标题
通过主方程方法计算速率常数 - 综合教程
The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial
论文作者
论文摘要
分子间氢转移自由基反应在燃烧过程和许多有机化学反应中很常见。因此，评估其压力和温度依赖性速率常数非常重要。在这里，我们介绍了如何构建主方程模型的教程，以评估涉及隧道，阻碍转子效应以及源和消耗的可逆氢转移反应的速率常数。
Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great importance. Here, we present a tutorial on how a Master Equation model can be constructed to evaluate the rate constants of reversible hydrogen transfer reactions that involve tunnelling, hindered rotor effects, as well as source and depletion.
