MRD:01535442
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
In this report, we will be investigating the reaction dynamics of two triatomic systems, H-H-H and F-H-H. This includes investigation of their transition states, reaction coordinates and potential energy surfaces, and how these affect the outcome of chemical reactions.
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?
The transitions state can be identified by
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 internuclear distance vs time graph, it shows that across time, there is no oscillatory behaviour in the triatomic system that alters the distance from the rts, therefore 90.8 pm is the closest estimate for this position. Note that distance A-B and B-C are the same, so line A-B in the graph is behind line B-C.
