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Breaking matter complexity with resonant inelastic x-ray scattering: the role of different conformers and their respective nuclear dynamics

Grant number: 20/04822-9
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): September 01, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal researcher:Arnaldo Naves de Brito
Grantee:Lucas Medeiros Cornetta
Home 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 - Research Division 1 - Dense Energy Carriers, AP.PCPE
Associated scholarship(s):21/06527-7 - Breaking matter complexity with resonant inelastic X-ray scattering: Theory and computational development, BE.EP.PD


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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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MENDES, M.; NUNES, A.; PEREIRA-DA-SILVA, J.; RODRIGUES, R.; ARAUJO, J. M. M.; DE SILLVA, F. FERREIRA; CORNETTA, L. M.. ew routes in the formation of positively charged fragments upon electron attachmen. EUROPEAN PHYSICAL JOURNAL D, v. 76, n. 2, . (20/04822-9)

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