Speaker: Dr Cate Anstöter, University of York
Hosts: Dasha Shchepanovska, Basile Curchod.
Title: 'Lost and Bound: Modelling Molecular Anions'
Location: Chemistry - LT3
Time: 17th March 2023, 16:00PM - 17:00PM
Abstract:
Many models are developed to reproduce well-defined chemical physics - but what happens when you try to apply these models in a novel way to a poorly understood chemical problem? Anions represent a relatively unexplored frontier in conventional electronic structure methods, due to approximations built into these methods. To navigate the abundance of ‘exotic’ electron attachment states (i.e. non-valence states and resonances), a versatile approach is needed to understand both the experimental signatures and the theoretical chemistry, and to build models able to reproduce and communicate the chemical physics. In this talk, I use a ladder of quantum chemical models to understand how charge, geometry, and substitution/addition of heteroatom/functional groups affect the electronic structure, and therefore the properties of molecules.