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Breaking matter complexity with resonant inelastic X-ray scattering: Theory and computational development

Grant number: 21/06527-7
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): February 10, 2022
Effective date (End): February 09, 2023
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal researcher:Arnaldo Naves de Brito
Grantee:Lucas Medeiros Cornetta
Supervisor abroad: Hans Agren
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: Uppsala University (UU), Sweden  
Associated to the scholarship:20/04822-9 - Breaking matter complexity with resonant inelastic x-ray scattering: the role of different conformers and their respective nuclear dynamics, BP.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, 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.

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