Theoretical Chemistry - Klüner

Research Activities

The activities of our research group focus on the theoretical investigation of the electronic structure and dynamics of small molecules adsorbed on well defined substrates. In close collaboration with various experimental groups the main area of research is related to photochemical processes on oxide surfaces.

The main focus of our research is the microscopic understanding of surface photochemistry, a research field extending from photocatalysis to atmospheric chemistry or solar energy conversion. We study one of the most fundamental processes involved, i.e laser induced desorption. In the picture above, a surface (in this case Nickeloxide(100) with NO-molecules adsorbed on it) is irradiated with laser light. Due to electronic excitations of the adsorbate-substrate complex the NO-molecules desorb. In our surface photochemistry group these molecules are state-selectively detected, i.e. velocity distributions for each rotational vibrational quantum state are measured. Even stereodynamical information can be obtained. We focus in our group on the ab initio calculation of these final state distributions, which requires state of the art investigations in the fields of