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Tagged with transition-state-theory surface-chemistry
2
questions
3
votes
0
answers
658
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Calculating pre-exponential factor using transition state theory
I would like to calculate the pre-exponential factor of a surface reaction using transition state theory. I've seen two ways to calculate it but I get different answers for each method (and I don't ...
- 31
9
votes
1
answer
283
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Transition state optimisation on the surface of periclase
I want to model a reaction catalysed by periclase ($\ce{MgO}$) using DFT.
I have a good guess on the transition state (TS) of the reaction that goes in gas phase/solvent (produced using MOPAC).
The ...
- 2,883