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Computational study on the mechanisms and kinetics of the CH(2)BrO(2) + ClO reaction in the atmosphere

The singlet and triplet potential energy surfaces for the CH(2)BrO(2) + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level. CH(2)BrO(2) is revealed to react with ClO through two kinds of mechanisms on the triplet potential energy surface (PES), namely, S(N)2 displacement and...

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Detalles Bibliográficos
Autores principales:	Zhang, Yunju, Tang, Yizhen, He, Bing
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055081/ https://www.ncbi.nlm.nih.gov/pubmed/35516180 http://dx.doi.org/10.1039/c9ra10511e

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