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The Reaction Mechanism Study for the F(3) System

In order to study the F(3) system, an accurate global adiabatic potential energy surface is reduced in the present work. The high-level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in the MOLPRO quantum chemistry package using the J...

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Detalles Bibliográficos
Autores principales:	Wang, Dequan, Gao, Nan, Yu, Hongmei, Bai, Yuxuan, Cao, Jing, Hu, Chunmei, Li, Yanchun, Liu, Huiling, Huang, Xuri
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Hindawi 2022
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9071887/ https://www.ncbi.nlm.nih.gov/pubmed/35528182 http://dx.doi.org/10.1155/2022/7088063

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