MRD:ql2817
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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?
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.
