Paper: Visualisation of electron correlation

Felix’s first purely Loughborough grown paper just appeared as a Communication in ChemPhotoChem: “Visualisation of Electronic Excited‐State Correlation in Real Space“. The paper explores a new method for visualising electron correlation exemplified in the case excited states represented in the electron/hole picture. The idea is to fix the hole on one fragment of the system and to observe how the excited electron adjusts to this position.

Below, I am showing this analysis for the lowest 10 excited states of the system. The hole (shown in red) is always located on the second thiophene unit from the right. The electron (shown in blue) adjusts in different ways to this hole position, either moving toward it or going away from it.

As shown above, the method offers a new and intuitive way of viewing correlated exciton wavefunctions. It was also shown in this paper how the method allows to naturally distinguish between ionic and covalent states of naphthalene without any explicit reference to valence bond theory.