Talk:MRD:jjb215
Great work! I especially liked your detailed description of the saddle point criterion and the TS critique. Here are some tips to improve even further:
- TS critique: What you are saying is correct, however I found it interesting that you chose to reference the fifth trajectory in your work, when the fourth shows unsuccessful barrier recrossing. Double recrossing like in the 5th trajectory is not accounted for in TS theory, but it makes no difference because the outcome is the same. The fourth trajectory is the one that really produces a different outcome.
- Activation energies: From what I can tell your method seems mostly correct, even though your numerical values are quite off. You located the TS correctly, but its energy in your simulation is different from the one I get. It would have been helpful here to show the settings window next to the graph so I can pinpoint the problem more closely. Your energies for the reactants and products are almost correct. If you run the MEP from very close to the TS you might be able to see what is wrong.
- Experimental verification: Calorimetry shows you that an exo-/endo-thermic reaction occurred, but it can't distinguish between translational and vibrational energy. Can you give another method that allows the distinction between the two modes of movement?
- Polanyi's rules: Your answers are again correct, but I would have liked to see more evidence for/against the rules. One trajectory could be the result of noise or a peculiar outlier. Polanyi's rules are empirical, so you can only confirm them with a large amount of experiments.