Talk:MRD:lp2015
Good work! I especially liked your discussion of TS theory and how you drew from your own experiments to supplement your critique of the theory. Here is some advice to improve further:
- TS properties: The maximum of the PES is not the TS! If that were the case, the TS would be at the origin, when both atomic distances are zero and the potential energy is infinitely high. Instead, the TS is the maximum of the reaction coordinate, i.e. a point that's both a minimum and a maximum of the PES. How is that possible? Since we're dealing with a 2D problem, there are also two directions that need to be considered when evaluating extrema. Also I don't understand the caption of your first picture. The TS is a point on the surface, not the entire surface.
- F-H-H bond energies: I'm not sure what the line "F + H2 reaction: +568 kJ/mol - 436 kJ/mol = +132 kJ/mol (Endothermic)" refers to. Are F + H_2 the reactants or the products? If a stronger bond is formed, will that require or release energy? You didn't comment on the connection between bond strength and enthalpy.
- Activation energies: Are the geometries you obtained for reactants/products their final geometries? What would happen if you extended the time frame of your simulation? The geometries you indicated are not minima along both coordinates of the PES, only along one of them.
- Polanyi's rules: In order to comment on the validity of a theory, you need to provide more experimental data. That two trajectories you show could be coincidence. At the very least you could perform the reaction the other way round to confirm that an early barrier has the opposite requirements.