The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial
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arXiv
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| Format: | Preprint |
| Veröffentlicht: |
2022
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| _version_ | 1866910390117466112 |
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| author | Sun, Yi |
| author_facet | Sun, Yi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2208_09420 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial Sun, Yi Chemical Physics 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. |
| title | The Calculation of the Rate Constants via a Master Equation approach -- A Comprehensive Tutorial |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2208.09420 |