Talk:JIR1501069122
Good work! Here are some pointers towards improvement:
- TS properties: You've only given a criterion that minima and saddle points share. How can you distinguish between them?
- Locating the TS: How did you find it? The answer is correct, but I need to see your method as well (even if it is just trial and error) so I can replicate the experiment and see whether I get the same result.
- MEP: "This is due to the lack of energy change between translational and vibrational bonds." What causes this effect in the underlying calculation? How is the equation to calculate the forces in dynamics modified to obtain the MEP?
- TS critique: How does this critique relate to your own work? Can you reinforce some of these arguments you have given to your own results? What effect does the absence of recrossing in the theory have on its deviation from experimental values? Are QM effects important in your simulation?
- TS location and activation energies: Again, please supply a method and screenshots of the activation energies as proof.
- Experimental evaluation of vibrational energy release: Can you draw the spectrum you expect from a vibrationally excited molecule? What sort of wavelengths are you looking at? (IR, UV, Vis)
- Polanyi's rules: You've state the rules, but can you confirm them with your simulations? Can you disprove them? Any research requires data before you can make any claims, so you need to base your discussion on your own results!