MRD:ql2817
From ChemWiki
Contents
- 1 Question 1
- 1.1 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?
- 1.2 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.
- 1.3 Comment on how the mep and the trajectory you just calculated differ.
Question 1
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.It is located at the saddle point in the potential energy surface diagram, which defined as : ∂V(ri)/∂ri=0 and H < 0, where H = frr(r0,V0)fVV(r0,V0)−f2rV(r0,V0) .
The transition state is the specific combination of internuclear distances AB and BC at which the trajectory is a point on the contour plot.
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.
When r(AB)=r(BC)=0.91 Å, p1 = p2 = 0.0, the transition state occurs. The internuclear distance vs time graph gives a relatively straight line whihc indicates a constant distance.
