Electron-induced processes in 3-Bromopyruvic acid

• Grant number: 23/14792-8
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: February 28, 2024
• End date: August 27, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Ely Giancoli Ferreira de Miranda
• Supervisor: Mario Cesar Barbatti
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Aix-Marseille Université (AMU), France
• Associated to the scholarship: 21/09837-7 - Models for transient anion state dynamics, BP.DR

Abstract

Electron-induced dynamics of molecules usually give rise to rich physico-chemical processes, through intermediate transient anion states. Usual theoretical descriptions of the dynamics of these resonant anions' dynamics are still limited to very small or simplified models. The complex surface fewest switches surface hopping (CS-FSSH) method will be employed to survey the relaxation mechanisms of the resonant anions of 3-Bromopyruvic acid. The primary motivation is to describe the DEA reactions by the previously characterised resonances and continue to develop the method through this application. A recent experiment has motivated the choice of the system to be addressed.