LABORATORY OF PHYSICAL CHEMISTRY
Head of Laboratory: dr. Ingrid Milosev
- Radical reactions and photo-dissociation of chemical species of atmospheric significance
Radical reactions and photo-dissociation of chemical species of atmospheric significance Investigations of gas-phase elementary processes based on wave function and density functional methods are oriented to study molecules, radicals and reactions which play very important role in the chemistry related to tropospheric ozone production and stratospheric ozone loss. Emphasis is placed on the coupling reactions between NOx, ClOx, BrOx, and ROx radicals, and on the photodissociation pathways for the ground state and electronically excited state of the adducts/intermediates formed in particular radical-radical reactions.
(a) Minimum energy structures of ClNO3 isomers and (b) schematic diagram of the potential energy surface for the ClO + NO2 reaction calculated at the CBS-QB3 level
Dominant electronic transitions of BrNO2 and ClNO2 (in red) isomers