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Probing the Potential Energy Profile of the I + (H(2)O)(3) → HI + (H(2)O)(2)OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included

Three different pathways for the atomic iodine plus water trimer reaction I + (H(2)O)(3) → HI + (H(2)O)(2)OH were preliminarily examined by the DFT-MPW1K method. Related to previous predictions for the F/Cl/Br + (H(2)O)(3) reactions, three pathways for the I + (H(2)O)(3) reaction are linked in terms...

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Detalles Bibliográficos
Autores principales:	Zhang, Xinyuan, Chen, Xiaoting, Lin, Yan, Meng, Yan, Li, Guoliang, Xie, Yaoming, Schaefer, Henry F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9866029/ https://www.ncbi.nlm.nih.gov/pubmed/36677960 http://dx.doi.org/10.3390/molecules28020904

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