Modelling low-energy electron induced chemistry (Fabris Kossoski / LCPQ / Seminar) – 01/12/2022, 14 H

Fabris Kossoski, post-doc, LCPQ

Summary :

The encounter of a low-energy electron with a molecule gives rise to electron-induced chemistry, which is known to play key roles in fields as diverse as radiobiology, material sciences, astrochemistry, and plasma-based technologies. However, there are still major open questions about the underlying mechanisms of molecular dissociation. This project aims at filling these knowledge gaps. It is organized in two axes, to be developed in parallel, the first one devoted to applications to chemically relevant problems, and the second one concerning methodological and computational developments. On the application axis, I aim at providing a detailed mechanistic picture on how electron-induced chemistry unfolds, and to address the exact role of such processes regarding biological, technological, and astrochemical motivations. On the methodological axis, developments will take place along three fronts: electronic structure methods, electron scattering methods, and mixed quantum-classical nonadiabatic dynamics. The project is intended to be developed at the LCPQ lab, within the Photochimie theorique et computationnelle team.