Talk:MRD:jag115

Exercise 1

Question A: Almost correct. Your explanation in English is fine, but there is a bit of confusion (or typos ?) in your mathematical definition of the TS. Just for clarity: the second derivative is written as ∂²E/∂r² and should be < 0 for the reaction coordinate, not = 0 as you wrote. Also, you're mixing up the symbols for partial derivatives (∂) and total derivatives (d) in the same expression. Be careful with that, they're not the same thing.

Question E: Good. Although the first point doesn't really apply here since we're only looking at three single atoms and not an ensemble. I'm not sure what you mean with 'triggering reactions' by QM (do you mean tunnelling?). Also, TST overestimates reaction rates in general.

Exercise 2

Question C: Good, you could have also started MEP trajectories from the TS trajectory to more accurately report the activation energies.

Question D: Good discussion, but a bit more detail than "IR Spectroscopy" is needed (how would you monitor the reaction with IR?). Also, you could use calorimetry to measure the heat dissipation of the reaction.

Question E: Fine, but you could have shown some examples of these rules with your H + HF trajectories.

Je714 (talk) 10:19, 15 May 2017 (BST)