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...

Descripción completa

Detalles Bibliográficos
Autores principales: Karandashev, Konstantin, Xu, Zhen-Hao, Meuwly, Markus, Vaníček, Jiří, Richardson, Jeremy O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2017
Materias:
Swiss National Center of Competence in Research: Molecular Ultrafast Science and Technology
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

Internet

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

Ejemplares similares