I'm thinking about doing some computational research about pyrazoline oxidation in chlorinated solvents under light. I've found plausible mechanism (article) that involves single electron transfer from the molecule of pyrazoline to dichloroethane (DCE).
My main concern is about the second step, as there is electron transfer and change in multiplicity. I'm thinking about broken-symmetry DFT or multi-rerference methods, but I have no experience in them, so I'm not sure about it. What are the approaches to model such types of reactions? (I assume it has something to do with Marcus theory)