Author Topic: How to find the crossing point between two unidimensional surfaces?  (Read 66 times)

imardio

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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
« Last Edit: February 12, 2020, 01:39:35 pm by imardio »