Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory

Aim: The project focuses on molecular-level understanding of physico-chemical properties of organic trace compounds at surfaces of ice and snow, and their chemical and particularly photochemical reactivity. A number of experimental and theoretical methods will be combined, such as various spectroscopy techniques, ab initio quantum-chemical calculations, and molecular dynamics simulations using both classical and path-integral based approaches. Simultaneously, the adsorption of organics pollutants on finite size systems will be explored within a molecular beam experiment. The photophysics and photochemistry of the adsorbates will be addressed with time-resolved energy-domain spectroscopies. Subsequently, the observed experimental data will be interpreted with state-of-the-art non-adiabatic ab initio molecular dynamics simulations. Keywords in English: water; ice; photochemistry; cluster; pollutant; ab initio; molecular dynamics; molecular beam