ABR 01190874

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?

saddle point, partial derivatives

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.

0.907, 0.907 for both distances

Comment on how the mep and the trajectory you just calculated differ.

trajectory shows oscillations, mep does not (since trajectory is not minimum energy and allows vibraitons)

dynamic plot: saved, green is 3.56 and orange is 2.83 for internuclear distances. Momenta orange is 2.47 and blue is 1.41