Talk:MRD:ZH3615
Excellent work! I specifically liked your critique of TS theory by making an argument based on your data and your comment that activation energies can only be calculated in the limit of infinite internuclear distances. Here is me advice for further improvement:
- TS properties: Your answer is correct for 1D systems, but the PES we're dealing with here is 2D. There are two gradients and three curvatures as you can differentiate the surface with respect to one direction or the other. A saddle point is a minimum in one direction and a maximum in another. Can you come up with a new criterion involving the second derivatives to distinguish it from minima?
- H-H-H TS: Good use of a heuristic to find the coarse region of the TS and then closing in on it with a more expensive calculation!
- MEP: You say the MEP neglects internuclear momenta. How is the calculation of the force modified to achieve this effect?
- Activation energies: Your comment about infinite distances is correct. If you had an analytic function describing the PES, you could mathematically take the limit of the function. Do you have a way of extracting an analytic function from the PES? What about experimental errors?
- Experimental evidence of vibrational energy: Could you name a specific method that allows you to undertake these measurements?
- Polanyi's rules: How do these rules compare to your experimental evidence?
- General writing:
- Abstract: An abstract's goal is to convince someone to read the entire paper. It needs to include a description of the methods used (MATLAB is not a method; that's like saying you calculated something using mathematics.), an explanation of why your work is useful and the main result of your work. At the moment your abstract is a bit short.
- Introduction: This should allow me to read the paper without having to read any other work first. I would have liked to see something about the calculation method employed in obtaining the PES. Any reader who doesn't know the lab script would have trouble figuring out what the contour plots were that you are showing.
- Conclusion: In case the reader didn't understand anything about your paper, you summarise all the information in the conclusion. This needs to include (quantitative) measurements of your most important results. Furthermore, you want to indicate which parts of your experiments align with theory and which ones contradict theory.