Turning Hund's rule on its own head: from the carbon atom to symmetry-enforced inversion in molecules
Speaker: Dr Jorge Campus
Affiliation: University of Queensland
Abstract
Every physics student learns Hund's rule: for a given electron configuration, the term with the highest spin multiplicity lies lowest in energy. In this talk, I will discuss what actually stabilises carbon's triplet ground state and why the best-known explanation might be insufficient. From there, I will discuss its generalisation beyond the ground state: the alternating rule, and comment on its limitations as well as those from Gaussian basis functions to accurately explore it computationally. I will close the talk by showing how these lessons can be applied in the molecular realm, opening a novel – or at least unrecognised – way to think about design principles for more energy-efficient potential organic emitters.
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