K3-en / PhysChemLabRadiRight

LABORATORY OF PHYSICAL CHEMISTRY

Head of Laboratory: dr. Ingrid Milosev

Research programme

• Electrochemical processes of passivation and corrosion on functional metal materials

• Wear of metal implants and related tissue reactions

• Radical reactions and photo-dissociation of chemical species of atmospheric significance

• Simulations of physico-chemical processes, such as simple catalytic reactions, at metal surfaces

• Implementation of computer graphics aimed at scientific visualization

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 NO_x, ClO_x, BrO_x, and RO_x 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