UV Absorption Spectroscopy of the Conformer-Dependent Reactivity of the Four Carbon Criegee Intermediate of Methyl Vinyl Ketone Oxide: An Ab initio Quantum Dynamics Study

An extended theoretical analysis of the photodissociation dynamics of the four-carbon Criegee intermediate (CH(2)═CH(CH(3))COO) or methyl vinyl ketone oxide, which has four conformers, following excitation to the B state, is presented. Our analysis relies on multireference electronic wave functions combined with a wavepacket propagation treatment for the two coupled B¹A' and C¹A' electronic states and two nuclear degrees of freedom. For each conformer, the 2D model depends on potential …