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

TL;DR

This paper provides a comprehensive tutorial on constructing a Master Equation model to accurately calculate pressure and temperature-dependent rate constants for hydrogen transfer reactions, considering tunnelling and hindered rotor effects.

Contribution

It introduces a detailed methodology for modeling complex hydrogen transfer reactions using the Master Equation approach, including effects like tunnelling and hindered rotors.

Findings

Effective modeling of pressure and temperature dependence of rate constants.

Inclusion of tunnelling and hindered rotor effects improves accuracy.

Guidelines for constructing Master Equation models for reactive systems.

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.