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Kinetic isotope effects and how to describe them
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H(2) and ⋅H + CH(4) reactions. The absolute r...
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| Publicado no: | Struct Dyn |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Crystallographic Association
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5729036/ https://ncbi.nlm.nih.gov/pubmed/29282447 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4996339 |
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