MRD:ohoyoureapproachingme
From ChemWiki
Introduction:
Transition state is mathematically defined as a point at which the function graphing the point has a derivative equal to 0. It can be identified by being a point where the reaction coordinate will not move until an external force acts on it, also a second derivative of the function can be taken and if less than 0, is shown to be a maxima and the transition state.
rts = 90.8 pm
Results and discussion:
With distance r1 set at 74 pm and r2 set at 200 pm and varying the momenta the following table is found.
| p1/g.mol-1.pm.fs-1 | p2/g.mol-1.pm.fs-1 | Etot kJ.mol-1 | Reactive? | Description of the dynamics | Illustration of the trajectory |
|---|---|---|---|---|---|
| -2.56 | -5.1 | -414.280 | Yes | ||
| -3.1 | -4.1 | -420.077 | No | The approaching hydrogen atom doesn't have enough energy to cause a favourable collision, doesn't reach transition state. | |
| -3.1 | -5.1 | -413.977 | Yes | ||
| -5.1 | -10.1 | -357.277 | No | While the approaching atom has more than enough energy to react, the products also have enough energy to re-enter the transition state and revert to reactants. | |
| -5.1 | -10.6 | -349.477 | Yes | This trajectory passes over the transition state 3 times. |
