Talk:MRD:YanZhangPhyComp
Feedback
Great work! Your answers to the questions were solid and I could follow your argumentation all the way through. Your writing style is concise and uses a pleasant amount of linking words. Well done! Here are a couple of pointers for further improvement:
- Answers to questions:
- TS properties: You almost right. It's true, the gradients are both zero because the TS is an extreme point. The TS is located at the maximum along the reaction coordinate, which is a line connecting minima in the PES. So the TS is a maximum in one direction and a minimum in the other. A minimum is a minimum along both coordinates (i.e. a well). Can you come up with a formulation using second derivatives for this "minimax" property?
- MEP: It is true that there aren't any vibrations in the MEP. Why is that the case? How is the dynamics calculation modified to obtain the MEP?
- IR spectroscopy as an experimental verification: Could you draw out on a diagram which aspect of IR exactly allows you to identify vibrational mode occupation? What about the role of harmonic and anharmonic oscillators?
- Introduction:
- The introduction should allow a reader who hasn't read the lab script to follow your argumentation. You have included a motivation for your work which is the most important part of an introduction. However, I would have liked to see a brief introduction to TSs and potential energy surfaces.
- Conclusion:
- If the reader didn't take anything from your report in, they should still be able to take away the key messages from your conclusion. It can be brief (three sentences in your report would make a big difference). Aim to include your most important results, any unexpected data and a comparison to the literature.
- Figures: