Cluster models for solvation studied by core ionization

• Applicant: Professor Dr. Lorenz S. Cederbaum
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2005 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5448258

The formation of ion-pair states and hydrolysis are fundamental processes in solutions. These two processes are in the focus of our renewal project. In order to gain deep insight into microscopic details of these phenomena, we are going to explore selected neutral microsolvated clusters. Core level ionization will be studied because, according to our previous works, it is an exceptionally sensitive tool to probe electronic and geometric structures of the systems under study. In the first part of the project core ionization spectra of selected clusters composed of an alkaline-earth metal atom and polar molecules will be calculated. We search for spectroscopic evidence for electron transfer from the metal atoms to the solvents and for the solvation of electrons as the number of solvent molecules grows. The impact of the choice of the metal atoms and solvent molecules as well as of the number and arrangement of the solvent molecules on the characteristics of the resulting ion-pair states will be the subject of a thorough analysis. The second part will be dedicated to explorations and elucidations of changes appearing in core level spectra of formaldehyde due to its hydrolysis into methanediol in water. To this end we are going to compare core ionization spectra of formaldehyde calculated along the conversion reaction to methanediol in clusters with a few water molecules.

• DFG Programme: Research Grants