Theoretical Study of Isoprene Peroxy Radical 1-5 Hydrogen Shift Reactions that Regenerate HOx Radicals and Produce Highly Oxidized Molecules
The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the reactions of isoprene and first generation oxidants with the hydroxyl radical. There are a total of 9 tabs in the Excel …