Talk:MRD:milandeleev
Good work! I've got a number of pointers for you to improve even further:
- TS classification: The problem is set in 2D, not 1D. Therefore two gradients - one partial derivative for each coordinate - and three curvatures - , & - exist. The TS is the defined as the maximum on the minimum energy trajectory, so it is a maximum in one and a minimum in the other direction. Can you come up with a mathematical definition for the TS based on these facts?
- Locating the TS: The answer you got for the H-H-H reaction is correct, but only holds for symmetric reactions. Can you come up with a new, more general method? If you start the reaction at the TS, you should obtain zero movement of the nuclei, which is the proof that you have actually found the TS. Given your data you could not be sure that you actually found the TS. In the F-H-H reaction you mentioned that you kept one variable constant. How did you choose to specific value at which you kept the variable constant? I like your use of Hammond's Postulate, but you need to specify your method more clearly.
- MEP: Do you realise that you can extend the timeframe for your simulation? Eventually the products will be formed, even in the MEP. How does the MEP differ from the normal simulation mathematically?
- TS theory critique: Refer to your own results to reinforce your critique. You have observed that there is a reaction which proceeds past the TS, but doesn't from products, which is contradictory to TS theory. Explicitly mention any results that support your arguments.
- Polanyi's rules: Your reasoning is correct, but more experimental data is needed to support your claim. One example of a successful reaction is not enough as it could simply be a happy accident. You can play around with the settings more. When refuting a claim, add your own experiments that prove the opposite. When agreeing with a claim, show that you've tried to negate it and couldn't do so.