Full-dimensional neural network potential energy surface and dynamics of the CH(2)OO + H(2)O reaction

An accurate global full-dimensional machine learning-based potential energy surface (PES) of the simplest Criegee intermediate (CH(2)OO) reaction with water monomer was developed based on the high level of extensive CCSD(T)-F12a/aug-cc-pVTZ calculations. This analytical global PES not only covers th...

Descripción completa

Detalles Bibliográficos
Autores principales: Wu, Hao, Fu, Yanlin, Dong, Wenrui, Fu, Bina, Zhang, Dong H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10153484/
https://www.ncbi.nlm.nih.gov/pubmed/37143908
http://dx.doi.org/10.1039/d3ra02069j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10153484/
https://www.ncbi.nlm.nih.gov/pubmed/37143908
http://dx.doi.org/10.1039/d3ra02069j

Ejemplares similares