Talk:MRD:fabianthomaslabphyscomp

Good work! Here are a couple of pointers towards improvement:

Experimental Data: You need to substantiate your claims with experimental data. In fact, any discussion you lead should be on the basis of the experimental data you collected. Furthermore, you need to describe the means by which you obtained your results so that others can critique their validity. I would have liked to see data for the last four answers. The activation energies you calculated are incorrect, but I do not know whether it was a mistake or whether your entire method is flawed. For the discussion of Polanyi's rules you could show the results of an investigation similar to that of the 5 trajectories in the H-H-H case.

TS properties: The answer you've given is correct for 1D problems. Here we're dealing with a 2D problem and one can distinguish maxima, minima and saddle points by analysing all three second derivatives ( $d^{2} V / d x^{2}$ , $d^{2} V / d y^{2}$ & $d^{2} V / d x d y$ ). Can you formulate a new rule for saddle points in 2D (hint: they are called minimax points for a reason)?

MEP: Why is the case that you observe no vibrations in the MEP? What change is made to the calculation of the forces (originally $F = m * d^{2} x / d t^{2}$ ) during MEP ?

TS theory: How does TS theory compare to your results? Since your simulations do not contain any QM, QM can't be the only cause for deviations of the theory to your results.

Polanyi's rules: The discussion of early vs. late TSs is correct, albeit convoluted. You use a lot of relative terms in your discussion. How much is "too high an energy"? To answer this, supply experimental data showing the onsets of certain behaviours, etc.

--Bg1512 (talk) 14:18, 16 May 2017 (BST)