MRD:01340064
Comp Labs
On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
The transition state is defined as the maximum on the minimum energy path linking reactants and the products.
The point on the potential energy surface can be identified as where the gradient of the potential is zero, and the energy goes down most steeply along the minimum energy path linking reactants and products.
At the transition state, if you change the geometry by a small amount in the direction of the products it will roll towards the products. The same thing would happen for for the reactants. Therefore another method of locating the transition state would be to start trajectories near it and see whether they roll to the reactants or products.
Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
My best estimate of the transition state position is 0.908 A
The first figure shows the internuclear distances vs time plot when r1=r2=0.908. The second figure shows the system rolling towards the reactants after a minor geometry change of 0.001 A towards the reactants.
]
