Talk:MRD:hrc115
Good work! I especially liked your detailed search for the TSs, using both symmetry and dynamics arguments. Here are a number of pointers to help you improve even further:
- TS classification: The gradients will be zero at all types of extrema. To distinguish between maxima, minima and transition states you will need to use the second derivatives. Can you come up with a mathematical criterion?
- MEP: How is the dynamics calculation modified to obtain the MEP?
- TS theory critique: Your reasoning is mostly correct. You mentioned that not all reactions cross directly at the TS. What's the percentage of reactions crossing directly on the TS? The TS is a single 0-dimensional point on the surface with an infinitesimally small area. Given you answer to this question, how applicable is TS theory to all the reactions not crossing the TS directly? You did well referencing your own results in the discussion! Make sure to number your figures so I can follow your argument more easily.
- Activation energies: The potential energies you are showing are wildly oscillating. Which value of the potential energy did you take for the activation energy calculation? Activation energies are typically calculated with reference to molecules in their ground state. Where can this atomic geometry be found on your PES?
- Polanyi's rules: I assume you ran out of time for this answer. Please supply more experimental data and comment on whether they confirm or contradict Polanyi's rules.