Electron collisions by acetaldehyde and acetone molecules: an investigation of the methylation effect on the elastic and electronically inelastic scattering processes

• Grant number: 25/05592-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: July 01, 2025
• End date: June 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Romarly Fernandes da Costa
• Grantee: Pedro Amaral Araújo
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Santo André , SP, Brazil

Abstract

In this research project, we aim to perform calculations involving the collision of low-energy electrons by prebiotic molecules, specifically, acetaldehyde and acetone molecules. The investigations will be conducted to evaluate the influence of the inclusion of multichannel coupling effects on the magnitude of the cross sections that characterize the processes of elastic scattering and electronic excitation. To this end, two distinct approaches will be used to select the states that will compose the space of coupled channels, both based on the use of the MOB-SCI (minimal orbital basis for single configuration interactions) and TCIS (truncated configuration interaction of singles) strategies developed in our research group. Both strategies have already provided very promising results when applied to the study of electron scattering by different molecular targets, but they start from different premises for choosing the set of states to be included in the scattering calculations. One of the challenges of this research project is to establish, based on the comparison and critical analysis of the results obtained using the MOB-SCI and TCIS strategies, even more, objective criteria for the composition of the coupled channel space that will allow for improved agreement between the cross sections obtained within the present research proposal and the experimental and theoretical results available in the literature and that, at the same time, shed more light on the issue of convergence of multichannel coupling in scattering calculations. The importance of obtaining reliable and accurate results lies in the fact that carrying out these studies can contribute to the elucidation of the mechanisms that gave rise to more complex molecules and, with this, perhaps contribute to a deeper understanding of the origin of life on Earth.