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• W2050341690 endingPage "6911" @default.
• W2050341690 startingPage "6898" @default.
• W2050341690 abstract "Several recent experimental studies have provided substantial new constraints for the mechanisms on the HNO3 potential energy surface. These include observations of biexponential OH decay over short time scales from OH + NO2, which constrain key properties of the short-lived HOONO intermediate, observations of both conformers of the HOONO intermediate itself, isotopic scrambling data for 18OH + NO2, and observations of HONO2 production from the HO2 + NO reaction. We combine all of these recent data in a master-equation simulation of the system. This simulation is initialized with computational values for both stable species (wells) and transition states, but parameters are then adjusted to fit the observations. All parameters are kept within limits defined by experimental and theoretical uncertainty, and all converge away from their bounds. The primary fitting is carried out on the OH kinetic datawe first fit the biexponential kinetics, then address the isotopic scrambling. Isotopic scrambling is shown to be rapid but not complete at low pressure, while at least two parameter sets are shown to be consistent with the biexponential data. Of these two parameter sets, one is far more consistent with recent observations of trans-HOONO decay, isotopic scrambling, and HONO2 production from HO2 + NO. This we regard as the most probable potential energy surface for the reaction. On this PES, cis−trans isomerization for HOONO is slow but isomerization of trans-HOONO to HONO2 is rapid. This has significant implications for observed HOONO behavior and also HONO2 formation in the atmosphere from both HO2 + NO and OH + NO2." @default.
• W2050341690 created "2016-06-24" @default.
• W2050341690 creator A5041685684 @default.
• W2050341690 creator A5050228445 @default.
• W2050341690 date "2006-04-28" @default.
• W2050341690 modified "2023-10-14" @default.
• W2050341690 title "Constraining the Mechanism and Kinetics of OH + NO₂ and HO₂ + NO Using the Multiple-Well Master Equation" @default.
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• W2050341690 doi "https://doi.org/10.1021/jp0556512" @default.
• W2050341690 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16722705" @default.
• W2050341690 hasPublicationYear "2006" @default.
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