Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?

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mongon
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Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?

Post by mongon »

Dear NEB users,

I want to calculate the reaction barrier for a reaction, which has 3 reactants, like A + B + C ---> D.

Can I calculate it directly? Or I have to break down the reaction into different steps, like A + B ---> E, then E + C ---> D. And calculate the barrier for each reaction?

Thanks, Yu
graeme
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Re: Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?

Post by graeme »

You can certainly set up NEB calculations based upon whatever assumed reaction mechanism that you think is feasible. That said, the algorithm will relax to a minimum energy path crossing first-order saddle points, so if there is no single saddle for a reaction (e.g. A + B + C ---> D, which by the way, I think is very unlikely to exist) the NEB will relax to the nearest actual reaction pathway (e.g. A + B ---> E, then E + C ---> D).
Moen Uddin
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Joined: Tue Dec 13, 2016 11:52 am

Re: Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?

Post by Moen Uddin »

Yes its very easy . I thinks you are do it
and is very unlikely to exist) the NEB will relax to the nearest actual reaction pathway (e.g. A + B ---> E, then E + C ---> D).
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