ATG for Intra RH Add Endocyclic family #578
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This PR brings a few advancements to the
Intra_RH_Add_Endocyclic
reaction family. The discussion is motivated by this reactionC=CCC[CH]C=C>>[CH2]C1CCCC=C1
that had matched this templateCurrently, this family has no training reactions. Instead, a previously defined heuristic rule is used to estimate the rate for all reactions that match this family. The A-factor was arbitrarily set as 1e10 and the barrier was arbitrarily set to 5 kcal/mol. In my opinion, this rule at the root node is a gross overestimate as shown by the data below.
For this reaction, k(T=673K) = 4.757e8 1/s as seen on the RMG website
However, this reactant can also participate in an
Intra_R_Add_Exocyclic
reaction which has k(T=673K) = 8.48e4 1/s. The TST calculation was done in PR #570. This reaction actually has the radical attacking the double bound and since radicals are quite reactive, I would anticipate this reaction to be faster than theIntra_RH_Add_Endocyclic
family. In an attempt to slow down the reaction rate of this family, I propose changing the Ea from 5 kcal/mol to 20 kcal/mol which would make k(T=673K) = 6.40e3 1/s. 20 kcal/mol is also an arbitrary choice so I'm open to suggestions. For what it's worth, changing the rate here probably has only minimal impact to our users since this family is not listed as one of the default families that people would likely be using.Intra_RH_Add_Endo_rxn1.zip