Electron scattering by molecules of atmospheric interest: investigating the influence of multichannel coupling effects on elastic and electronically inelastic scattering processes

• Grant number: 24/06666-5
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: September 01, 2024
• End date: August 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Romarly Fernandes da Costa
• Grantee: Victor Enzo Yonemoto
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

In this research project, we aim to carry out calculations involving the collision of low-energy electrons by molecules of atmospheric interest. The investigations will be conducted to evaluate the inuence of the inclusion of multichannel coupling effects on the magnitude of the cross sections that characterize the elastic scattering and electronic excitation processes. To this end, two different approaches will be used to choose the states that will compose the space of coupled channels, based on the use of the MOB-SCI (minimal orbital basis for single conguration interactions) and TCIS (truncated conguration 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 rely on distinct premises for choosing the set of states to be included in the scattering calculations. One of the challenges of this research project is, based on the comparison and critical analysis of the results obtained from the use of the MOB-SCI and TCIS strategies, to establish even more objective criteria for the composition of the space of coupled channels that allow improving the agreement between the cross sections obtained within the present research proposal and the experimental and theoretical results available in the literature and which, concomitantly, shed more light on the 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 and modeling of the reaction kinetics of gases in the Earth's atmosphere and, with this, contribute to reducing the degradation of air quality caused by the emission of pollutants in the atmosphere and mitigate climate change caused by global warming.