Talk:MRD:yrt13

Feedback

Excellent work! I specifically like that you compare your results to meaningful literature values. The questions were answered almost entirely correctly and you chose sensible proportions for the length of the answer to each question. Here's some further feedback to get even better:

Properties of the TS

Remember that we are dealing with a 2D problem here. There is not just one gradient and one curvature, but a gradient in each direction ( $d V / d r_{1}$ & $d V / d r_{2}$ ) and three second derivatives ( $d^{2} V / d r_{1}^{2}$ , $d^{2} V / d r_{2}^{2}$ & $d^{2} V / d r_{1} d r_{2}$ ). You already mentioned that the saddle point is the maximum of the minimum. How can you use the properties $d V / d r_{1}$ , $d V / d r_{2}$ , $d^{2} V / d r_{1}^{2}$ & $d^{2} V / d r_{2}^{2}$ to express this? Think about the direction along which e.g. the saddle point is a maximum.

Critique of TS theory

The points you made are all correct. You mention barrier crossing which you have just demonstrated in the previous question, so you should link the theoretical critique to your own results. Think of a lazy reader who can't make any logical connections unless they are pointed out. This makes sure that the impact of your research is communicated as well as possible!

Activation Energies

In the TS -> H-H + F diagram, do you think the value at the far end of the graph is in fact the energy of the reactants? What would happen in a longer simulation? When can you tell that you have indeed found the minimum?

Polanyi's Rules

Illustrate such discussions with your own work. Any theoretical argument you make should be supported with your own evidence.

General

Number & write captions for your figures so you can refer to them in the text.

Fantastic job!--Bg1512 (talk) 14:10, 11 May 2017 (BST)