Talk:MRD:jef15

Great work! Let me give you a couple of pointers to improve even further:

TS properties: Almost right! The TS is a minimum in one direction and a maximum in the other. Thus, e.g. $f_{x x} < 0$ & $f_{y y} > 0$ (or the other way around). Also, $f_{x y}^{2} > = 0$ since it is a square. How do you have to formulate the discriminant to always be negative under these conditions? It is also possible to find saddle points which are not subject to the minimax criterion. Given your new formulation of the discriminant, what is the condition on $f_{x y}^{2}$ for non-minimax saddle-points? (Feel free to drop me an e-mail if you'd like to discuss.)

TS theory: I would have liked you to compare the TS theory predictions to the experimental results you collected. In trajectories 4 & 5 of the previous exercise you saw that TS recrossing can occur, how does this compare to the TS theory predictions? Also, given that you are conducting atomic simulations, do concepts such as temperature have any meaning? (interesting reference by the way)

Activation energies: Please supply a screenshot of your experimental data, both to validate your method and your results. Considering that the PES tails off in both the reagents and products directions, how did you come up with a criterion of which reagent/product geometry was good enough?

Polanyi's rules: In order to lead a substantial discussion here, you need to supply experimental data. You have just stated the results of the rules, but did neither reinforce nor contradict them on the basis of your experiments.

Well done!--Bg1512 (talk) 15:14, 16 May 2017 (BST)