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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...

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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

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