MRD：01508610
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EXERCISE 1: H + H2 system
Coordinates
We will be looking at collision and reaction between diatomic molecule of hydrogen and an atom of H in a linear configuration in the gas phase. In simple terms, the atom A collides with the molecule B-C and forms a new molecule with B, while C is detached as a separate atom. The interatomic distances between A and B, B and C are labelled as rAB and rBC respectively.
Running and visualising a trajectory
Dynamics from the transition state region
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?
