Quasi-Classical Trajectory Study of the CN + NH(3) Reaction Based on a Global Potential Energy Surface

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for the first time. This surface is sym...

Descripción completa

Detalles Bibliográficos
Autores principales: Espinosa-Garcia, Joaquin, Rangel, Cipriano, Garcia-Chamorro, Moises, Corchado, Jose C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7918900/
https://www.ncbi.nlm.nih.gov/pubmed/33668582
http://dx.doi.org/10.3390/molecules26040994

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7918900/
https://www.ncbi.nlm.nih.gov/pubmed/33668582
http://dx.doi.org/10.3390/molecules26040994

Ejemplares similares