Hello everyone!
I'm modelling a reaction where a proton and an electron are transferred (a net H-atom). The proton moves from NH to an O atom, whereas the electron is transferred from a different part of the molecule to the final acceptor (the same O atom that accepts the proton).
I have the electronic structure and optimized geometries for the products and reactants. But when I scan the H-transfer coordinate, only the proton transfers and the electronic state remains the same. This leads to a completely uphill profile in both directions.
It is known from experiment that both the electron and the proton are transferred in a single kinetic step.
Does anyone have an idea on how to find a transition state in such a situation? Or just the crossing between my surfaces?
I'm using turbomole 7 and the b3lyp functional with the def2svp basis set.
Thanks in advance!
Imardio