Experimental disentanglement of conformers based on their distinct spectroscopic signatures during chemical processes can provide useful information for designing new molecular devices. Such data are of great interest in the context of artificial photosynthesis, in the search for renewable energy sources and other electron transfer dynamics. Resonant inelastic X-ray scattering (RIXS) is a state-of-the-art technique, it is element-specific and allows vibrational resolution in the ground state as a result of the wave-package dynamics in the core-excited state. The objective of the project is to develop of a complete application for RIXS simulations. The code aims to be efficient, accessible and future collaborative. Mathematical models and approximations needed to describe RIXS cross sections for polyatomic molecules are not entirely understood, and the project also proposes to provide an accurate theory for practical purposes. In order to adapt our models for phase liquid simulations, combination of quantum and classical mechanics are going to be explored.
News published in Agência FAPESP Newsletter about the scholarship: