On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds
Antonio Prlj, Lea M. Ibele, Emanuele Marsili, Basile F. E. Curchod
Abstract
-butyl hydroperoxide, for which experimental data are available, is employed to test our protocol and highlight the strengths and weaknesses of different levels of electronic structure and nonadiabatic molecular dynamics to study the photochemistry of (transient) VOCs.
Topics & Concepts
TropospherePhotodissociationChemistryReaction rate constantPhotochemistryAtmospheric chemistryAtmosphere (unit)MoleculeVolatile organic compoundOzoneKineticsOrganic chemistryMeteorologyPhysicsQuantum mechanicsAtmospheric chemistry and aerosolsAtmospheric Ozone and ClimateSpectroscopy and Laser Applications