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Effect of (H(2)O)(n) (n = 0–3, 13) on the NH(3) + OH reaction in the gas and liquid phases

We studied the effect of water clusters on the NH(3) + OH reaction at both the DFT and CCSD(T) levels. The calculated rate constants for the pure reaction are 2.07 × 10(−13) and 1.35 × 10(−13) cm(3) molecule(−1) s(−1) in the gas and liquid phases, respectively, and the gas-phase rate constants are c...

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Detalles Bibliográficos
Autores principales:	Zhou, Yujie, Cao, Qi, Yang, Yu, Ma, Dandan, Zhu, Quan, Ma, Jianyi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9524257/ https://www.ncbi.nlm.nih.gov/pubmed/36320266 http://dx.doi.org/10.1039/d2ra04931g

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