Cargando…
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...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2017
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729036/ https://www.ncbi.nlm.nih.gov/pubmed/29282447 http://dx.doi.org/10.1063/1.4996339 |