Auger electron spectroscopy as a probe of ion pairing and protonation effects in aqueous solutions

• Applicant: Professor Dr. Lorenz S. Cederbaum
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: from 2009 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 107745161

Auger electron spectroscopy (AES) is a powerful technique for investigating matter, recently came into use also for studying liquids. Being an extremely sensitive and informative tool to probe electronic and geometric structures of systems under study, AES has a great potential for elucidating solvation phenomena whose microscopic details are still rather poorly understood. Comprehensive theoretical studies of Auger spectra of aqueous solutions are unavailable nowadays and our project is intended to make up for this deficiency. We plan to calculate Auger spectra of different clusters of hydrated salts, bases and acids to gain deep insight into the interactions operative in bulk solutions at the microscopic level. The evolution of spectra with cluster size and the dependence on various choices of counter ions will be carefully examined and explained. Our preliminary calculations have already revealed that many peculiarities of the experimental Auger spectra of bulk aqueous solutions have their analogs in the spectra of microsolvated clusters. The clusters are accessible to ab initio studies and can be considered as invaluable model systems of bulk aqueous solutions. Based on the ab initio calculations we ultimately hope to derive a semi-empirical model for describing various solvent effects in the Auger spectra of ionic compounds.

• DFG Programme: Research Grants