Temperature-dependent kinetics of the atmospheric reaction between CH<sub>2</sub>OO and acetone
Pengbiao Wang, Donald G. Truhlar, Yu Xia, Bo Long
Abstract
We calculated the kinetics of the simplest atmospheric reaction of a Criegee intermediate with a ketone by using our recently developed dual-level variational transition state theory scheme with the beyond-CCSD(T) electronic structure method W3X-L.
Topics & Concepts
ChemistryKineticsDensity functional theoryOzonolysisReaction rate constantTransition state theoryTransition stateChemical kineticsCoupled clusterComputational chemistryPhysical chemistryOrganic chemistryMoleculeCatalysisPhysicsQuantum mechanicsAtmospheric chemistry and aerosolsAtmospheric Ozone and ClimateSpectroscopy and Laser Applications