MRD:01535442
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Contents
- 1 Molecular Reaction Dynamics: Applications to Triatomic systems
- 2 Exercise 1: H + H2 System
- 2.1 On a potential energy surface diagram, how is the transition state mathematically defined?
- 2.2 How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
- 2.3 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.
Molecular Reaction Dynamics: Applications to Triatomic systems
Exercise 1: H + H2 System
On a potential energy surface diagram, how is the transition state mathematically defined?
∂V(ri)/∂ri=0 defines the point in the potential enrgy surface diagram where to gradient is zero, being defined as the maximum on the minimum energy curve.
How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
Placeholder
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 for rts (the transition state position) is 90.8 pm. If you take a look at the
