Allowed energetic pathways for the three-body recombination reaction of nitrogen monoxide with the hydroxyl radical and their potential atmospheric implications

• Autor(a) principal: D’Ottone, Luca
• Data de Publicação: 2010
• Outros Autores: Jamal, Adeel
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFMS
• Texto Completo: https://repositorio.ufms.br/handle/123456789/5323
• topic: CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA; Hidróxidos; Compostos Inorgânicos; Compostos de Nitrogênio; Radical Hidroxila; Óxido Nítrico; Hydroxides; Inorganic Chemicals; Nitrogen Compounds; Hydroxyl Radical; Nitric Oxide

The OH initiated oxidation of nitric oxide (NO) is an important atmospheric reaction being, during the day time, the main channel that leads to the formation of HONO a reservoir species for both OH and odd nitrogen. This work reports ab initio study of the Potential Energy Surface (PES) of NO + OH using density functional theory calculations conducted at the B3LYP level of theory with a 6-311g (d,p) basis set. We confirmed experimental observations pointing out that the main channel for this reaction is the formation the HONO. From the addition of OH to NO both cis and trans isomers of HONO were found to be the formed as stable intermediate, both having a negative enthalpy of formation relative to the reactants, the cis isomer being more stable than the trans one. The ab initio calculations were extended to include the hydrogen extraction mechanism with its respective transition state to investigate the potential existence of a reaction channel leading to the formation of NO2 + H, that was found not to be of significant interest.