Monday 17 June 2019

Visualising electron correlation (2)

Just a quick follow-up on last post. Here are some more pictures of conditional electron/hole densities taken from the computations performed in the original ChemPhotoChem paper but with some extra rendering. To get a better overview, you can check my a newest talk (starting at slide 32). What we are doing here is that we are pulling the hole through the system from left to right and we are observing how the electron behaves. For the S1 state, the adjustment is rather small.

For S2, the localisation is quite a bit stronger and the electron is always localised on only one half of the molecule.

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