Talk:MRD:kh1015
Good report. See my inline comments for details on some of the answers and to clarify some confusions.
I think your TST limitation discussion should have been more centred around what's actually happening in the simulations for this lab. Basically, re-crossing is what you're observing. Please check my comments on that section, because you're stating that a trajectory in which there was re-crossing was reactive (?)
Also, here is a last comment on your last two screen shots with regards to the Polanyi's rules (for some reason the Wiki doesn't show it in the text):
This is a bit odd. You're starting the reaction from a geometry which isn't really positioned clearly in the reactants channel. Something like rAB=1 and rBC=2 would be clearer to me. Also, a good way to give more vibrational energy to the system is to start it at the 'top' of the PES with momenta = 0. For example, at rAB~0.6 and rBC=2. Otherwise, good understanding of the rules (just these two last screenshots are a bit confusing to me)