Forbid scission of opposite charges #266
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Scission of opposite charges forms two charged species. Such pathway, if allowed, should only occure through a different resonance structure of the species.
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@mjohnson541, this is a small PR that I'd like to get merged in before merging ReactionMechanismGenerator/RMG-Py#1348. Could you take a look? Thanks! |
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Are there any cases where the opposite charges may not be on adjacent atoms? For example, something like [O-]C[N+] (completely made up, just to show what I mean). If that is possible, then you could consider checking for charged products in KineticsFamily.__generateProductStructures instead of using forbidden structures. |
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Excellent idea, @mliu49, thanks, I'll do that instead. |
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Scission of opposite charges forms two net charged species, and should be forbidden. Such pathway, if
allowed, should only occur through a different resonance structure of the species.
For example, one of the resonance structures of
is 
.
<-> 
+ 
Once RMG tries to fit the latter into the
Birad_R_Recombinationtemplate, it forms a real (not formal) charge separation:[NH2..+]and[NH.-](dots represent radicals). In this case, the scission of the N-N bond should only be allowed through the first resonance structure.This PR only forbids opposite charges from undergoing scission, and same-charge scission is still allowed, e.g.: