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• W2315365666 abstract "Chlorine atoms are highly reactive free radicals known to catalyze ozone depletion in the stratosphere and organic oxidation in the troposphere. They are readily produced photolytically upon irradiation of some stable Cl containing species, for instance, nitrosyl chloride, ClNO. We predict the formation of ClNO using ab initio molecular dynamics (AIMD) simulations of an NO2 dimer on the surface of a thin film of water upon which gaseous HCl impinges. The reactant is chloride ion formed when HCl ionizes on the water film. The same mechanism for ClNO production may occur in humid environments when ONONO2 (the asymmetric NO2 dimer examined here) comes in contact with either HCl or sea salt. The film of water serves to (1) stabilize ONONO2 on the film surface so that it is localized and physically accessible for reaction, (2) provide the medium to ionize HCl, and (3) activate ONONO2 making it more susceptible to nucleophilic attack by chloride. This substitution/elimination mechanism is new for NOx chemistry on thin water films and could not be derived from studies on small clusters." @default.
• W2315365666 created "2016-06-24" @default.
• W2315365666 creator A5038692311 @default.
• W2315365666 creator A5083649334 @default.
• W2315365666 creator A5089718969 @default.
• W2315365666 date "2012-11-09" @default.
• W2315365666 modified "2023-10-18" @default.
• W2315365666 title "NO_<i>x</i> Reactions on Aqueous Surfaces with Gaseous HCl: Formation of a Potential Precursor to Atmospheric Cl Atoms" @default.
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• W2315365666 doi "https://doi.org/10.1021/jz3014985" @default.
• W2315365666 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26290963" @default.
• W2315365666 hasPublicationYear "2012" @default.
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