Master Equation Studies of the Unimolecular Decay of Thermalized Methacrolein Oxide: The Impact of Atmospheric Conditions.

Master equation simulations of the unimolecular reaction dynamics of the Criegee intermediate methacrolein oxide (MACR oxide) have been performed under a variety of temperature and pressure conditions. These simulations provide insight into how the unimolecular kinetics vary across temperatures spanning the range 288-320 K. This work has incorporated a new potential energy surface and includes the anti-to-syn and cis-to-trans conformational dynamics of MACR oxide, as well as the unimolecular reactions to form dioxirane and dioxole species.