IEU

Hi all I am currently using MESMER to model a barrierless association reaction and had a question regarding the use of the ILT method for the entrance channel. In my system, I am modeling the association of reactants to a pre-reactive complex. I obtained temperature-dependent high-pressure-limit rate constants from POLYRATE (CVT/SCT calculations) and attempted to parameterize these rates in MESMER using the ILT formalism. When fitting the rate constants to the ILT parameters, the effective activation...

Thank you Struan for your help

Hi Struanr, I sent an email together with my file to the discussion email. I’m trying to carry out an abstraction reaction in my system (bimolecular reaction) to get the branching ratios and abstraction rate constant but after writing the code using help from mesmer I can’t see any branching ratio in my results. Also the mole fraction is not available in the result. I'd be glad if you can help me look into this.

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Thank you Stuart!! This helped a lot!

Thank you Stuart!

How do I solve this?

I keep getting this error "Eckart Tunelling Barrier is negative, Check classical energy correction"