I plan to find the O2 dissociation barrier on the surface using metadynamics. the distance between two O atoms(D(OO)) is used as CV. There are many different dissociation states of O2 on surface. I want to add a bias potential to sample the reactant and transition state only excluding the dissociation states. is it OK?
Kristof M. Bal
In principle, you don't have to properly sample the product state, if you only care about the TS.
However:
1. How can you really be sure you actually got up to the TS, is you don't have acces to the full FES along the reaction path?
2. If there are multiple product states , shouldn't there also be multiple transition states (each connecting the initial state to a different product)?
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