Dear all,
I'm trying to run a trimolecular reaction by MESMER. The examples given in the MESMER tutorial are all bimolecular reactions. Can MESMER calculate trimolecular reactions?
If so, how should I set up the input file.
The reaction schematic I'm trying to set up is in attachment ( fig.jpg ). The three reactant molecules are marked in yellow.
I believe it may be possible to model your system but how this is done depends on the type of species represented by IM2, that is is it a true stationary point on the surface or an inflexion? To put it another way, is there a barrier between IM1 and IM2? If you can share some details of your system with me, I might be able to help a little more.
With regards, Struan
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Dear all,
I'm trying to run a trimolecular reaction by MESMER. The examples given in the MESMER tutorial are all bimolecular reactions. Can MESMER calculate trimolecular reactions?
If so, how should I set up the input file.
The reaction schematic I'm trying to set up is in attachment ( fig.jpg ). The three reactant molecules are marked in yellow.
Looking forward to your reply, thanks!
Regards, jinigxin
Dear jinigxin,
Thank-you for your message.
I believe it may be possible to model your system but how this is done depends on the type of species represented by IM2, that is is it a true stationary point on the surface or an inflexion? To put it another way, is there a barrier between IM1 and IM2? If you can share some details of your system with me, I might be able to help a little more.
With regards, Struan