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

2022/08/19 by Yi Sun, Sun, Yi
Biochemistry, Genetics and Molecular Biology · Chemistry · Pharmacology, Toxicology and Pharmaceutics · #Chemical Physics (physics.chem-ph) #Chemical Reaction Mechanisms #Chemical Reactions and Isotopes #DNA and Nucleic Acid Chemistry #FOS: Physical sciences

paper · pdf · doi:10.48550/arxiv.2208.09420

openalex publication_date 2022/08/19 · openalex created_date 2022/08/23 · openalex updated_date 2026/07/28

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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