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arXiv · 2208.09420

The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial

Yi Sun
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Abstract

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.

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Yi Sun. 2022-08-19. The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial. https://arxiv.org/abs/2208.09420

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