Abstract
The reaction kinetics of methyl peroxy radical (CH3OO) and hydroxyl radical (OH) has attracted an increasing level of interest in the past decade, while the branching yields of various product channels are still under debate. In this work, a comprehensive theoretical effort was made to investigate the branching yield of the stabilized methyltrioxide (CH3OOOH, TRIOX) adduct, which has recently been a research focus. Our computed branching ratio of TRIOX at 298 K and 760 Torr is ∼0.04, in agreement with the result of multiplexed photoionization mass spectrometry. We show that the large branching yield obtained in an early theoretical study mainly originated from the collision-induced strong stabilization presented in their simulation. Our findings clarify the controversial product yield results for this important species in recent studies. The computed rate constants over wide temperature and pressure ranges allow better integration of this reaction into global atmospheric models and low-temperature combustion kinetic models.
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