A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH<sub>2</sub>OO and CH<sub>3</sub>CHOO
Julia C. McCoy, Barbara Marchetti, Mushir Thodika, Tolga N. V. Karsili
Abstract
CHOO. The success and computational feasibility of the methodology are crucial for its applicability to CIs of increasing molecular complexity, which have no known experimentally measured electronic absorption spectra, allowing a guide for experimentalists. Application of the methodology to more complex CIs (e.g., those with extended conjugation or those derived from endocyclic alkenes) will also reveal if solar photolysis becomes a competitive removal process when compared to unimolecular decay or bimolecular chemistry.
Topics & Concepts
Absorption spectroscopyChemistryPhotodissociationOxidizing agentSpectral lineElectronic structureAbsorption (acoustics)Excited electronic stateSimple (philosophy)Benchmark (surveying)Computational chemistryPhotochemistryPhysicsMoleculeOrganic chemistryQuantum mechanicsOpticsPhilosophyGeographyGeodesyEpistemologyAtmospheric Ozone and ClimateAtmospheric chemistry and aerosolsSpectroscopy and Laser Applications