| Grant number: | 20/04822-9 |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| Start date: | September 01, 2020 |
| End date: | November 12, 2023 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics |
| Principal Investigator: | Arnaldo Naves de Brito |
| Grantee: | Lucas Medeiros Cornetta |
| Host Institution: | Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil |
| Company: | Universidade Estadual de Campinas (UNICAMP). Instituto de Química (IQ) |
| Associated research grant: | 17/11986-5 - Generation and storage of New Energy: bringing technological development for the country, AP.PCPE |
| Associated scholarship(s): | 21/06527-7 - Breaking matter complexity with resonant inelastic X-ray scattering: theory and computational development, BE.EP.PD |
Abstract 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, the search for renewable energy sources and other electron transfer dynamics. This project aims to explore the role of conformers based on the theoretical description of resonant inelastic X-ray Scattering (RIXS) signals. RIXS is element-specific, allows vibrational resolution in the ground state as a result of the wave-package dynamics in the core excited state. All these features are possible in both isolated and solvated molecules. We elected ethanol as our target since ethanol exists in two conformers in the gas phase at standard conditions. Although experimental set up for RIXS measurements are well established, mathematical models and approximations needed to describe the scattering cross section for molecules like ethanol or more complex ones are not fully understood, and the project proposes to provide an accurate theory. Besides, we also propose to combine quantum and classical mechanics to extend our modeling to account for measurements of liquid phase ethanol. (AU) | |
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