Time resolved photoelectron spectroscopy as a probe for ultrafast excited state dynamics
When molecules interact with light of appropriate frequencies, they absorb energy and populate excited electronic states. The elucidation of the electronic and geometrical transformations that a molecule undergoes in order to dispose of the absorbed energy, is of fundamental importance for understanding energy conversion in nature. A proper understanding of these processes, which is of central importance to chemistry, is possible only through a synergistic combination of theoretical and experimental research. With the newly available extreme ultraviolet (XUV) light sources, time resolved photoelectron spectroscopy (TRPES) has emerged as a leading technique for monitoring the dynamics of small and medium sized molecules in excited electronic states. To fully exploit the potential of this technique, new theoretical methods for simulating the experimental spectra need to be developed. To this end, this project combines the know-how of two theoretical groups. The application chosen in this project will involve the exploration of the photophysics and photochemistry of a series of azole chromophores. Specific emphasis will be placed upon substituted pyrroles and the potential connection between their photodynamics and their widespread appearance in naturally occurring chromophores, such as the tetrapyrroles.