MRD:01503126
Exercise one: H + H2 system
-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 would be local maxima on the local maxima of the minimum energy path. When the transition state is reached, since force is the derivative of potential energy, The force would be zero.
-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.
The best estimate of the transition state position exists when both the distances of AB and BC are 90.8 pm, the hydrogens have no momentum.
According to the Internuclear Distance vs Time plot, the distance remains unchanged, which corresponds to the zero forces acting on AB and BC hydrogens, so stationary nuclei at the transition state.
