Talk:MRD:hz4315
Great work! You enabled me to follow effortlessly and the answers are mostly correct, well done! Here are a couple of tips for further improvement:
- TS properties: Your answer is almost correct, but also confusingly expressed. I understood your answer in this way: There are a set of minima on the PES. When travelling along this line of minima, you will encounter a maximum. This is the TS. To calculate its position, first find all the minima by setting the first derivative equal to zero and collecting all the points with a positive curvature. Then, of these minima, find the maximum. What I would have liked to see is a more straightforward explanation employing two types of second derivatives ( & ) and generally utilising the concept of directionality in the PES. I.e. the reaction coordinate is the path connecting all the minima in the PES and the TS is the maximum along this path.
- TS theory: You're right in saying that QM (specifically tunnelling) will have an effect on reaction dynamics in reality. However, in this simulation you don't have any QM, but still observe barrier recrossing. There must be other problems with TS theory other than the absence of QM effects.
- Polanyi's rules: Your reasoning is correct, but you have to support your argument with more data. Two examples is not enough to discuss the validity of a theory. TS theory was critiqued earlier in your report by examining five trajectories for example.