Talk:MRD:01060479
Great work! Here are a couple of pointers to improve even further:
- TS classification: This is a 2D problem, so there are two gradients and three curvatures. According to your definition you can't differentiate between TSs and maxima. Considering that the TS is a minimum in one direction and a maximum in the other, can you come up with a new criterion for saddle points?
- TS theory critique: This is correct, but not the entire truth. You observe barrier recrossing in trajectory 4 of the last exercise, but the simulation you're working with doesn't consider QM. This tells you that there are more factors at play here than just the absence of QM. How would the absence of barrier recrossings impact the validity of the theory?
- Activation energies: How did you calculate the activation energies? You need to supply the reader with your experimental data if you are to convince them of the validity of your results.
- Polanyi's rules: This is correct, but in order to evaluate a theory you need to provide more results. One positive result in each direction could just be the result of chance.