Talk:MRD:mhz15

Feedback

Good work. Here's some feedback to improve further:

Missing answers

Unfortunately I couldn't identify any answers concerning the properties of TSs and the critique of TS theory, Polanyi's rules & experimental evidence for the formation of vibrationally excited HF molecules.

Presentation of results

All your results must be backed up by pictures of your simulations. You are trying to convince me that you have done an experiment and come up with a novel idea! You can only do this on the basis of facts. For example I would have liked to see pictures for how you have calculated the activation energies. Also make sure that you include the left half of the MATLAB window in your screenshots so I can actually see your settings.

Activation energies

I'm not sure how you found the TS in the HHF reaction, you just show the picture of the finished "product", i.e. the proof that you've found the TS, not the method. When you show the TS in the surface plot you actually use different coordinates than the ones you reported just three sentences earlier. The geometry in your PES (and I assume also the one you used for the activation energy calculations) is not the TS, which means that your activation energy is a lot lower than it should be. A comparison to literature might have given you a hint that something's awry!

FHH Trajectories

You stated that your trajectories originated from a minimum. If you look at the endpoints of your trajectories you can see that none of them are located in a well. If started at a minimum the well should have been dark blue at the starting point.

Figures

Please number your figures so you can refer to them in your text. If you're addressing data in your text (which will happen quite often) you need to make sure the reader knows which graph you're talking about.--Bg1512 (talk) 15:06, 11 May 2017 (BST)