I am entering my 4th year of the Natural Sciences Tripos studying Chemistry, and completed a summer project in the Thom group in 2016. I worked on applying self-consistent field (SCF) metadynamics and non-orthogonal configuration interaction (NOCI) to systems which undergo electron transfer.
Many electron transfer reactions are nonadiabatic phenomena, meaning they cannot be adequately described under the Born-Oppenheimer approximation. Prediction of their rate constants requires a good description of the relevant diabats - electronic states that don't change character as the nuclear configuration varies. Fortunately SCF (Hartree-Fock/DFT) states often behave somewhat diabatically, and SCF metadynamics has made it much easier to locate them. Applying NOCI to these "quasidiabats" recovers, approximately, the adiabatic stationary states.Â