Transition states hydrogen exchange

Exercise 1.9. Evaluate the potential surface for the H+H2— H2 + H exchange reaction and determine the energy of the transition state obtained with r12 = r23 = 1.4 A relative to the minimum energy of the system when one hydrogen atom is at infinity. 

Fig. 1. Potential energy surface and classical trajectory calculations on the H + H2 hydrogen exchange reaction. Note the orbiting trajectory in the vicinity of Lake Eyring . Despite the unrealistic nature of a well near the transition state of this reaction, many of the modern ideas of chemical reaction theory can be seen in action already in this work. (See Ref. 1.)...

Notwithstanding the beatiful results obtained with the DF method, this one appears to be much less successful in calculating transition states and barriers for hydrogen exchange and abstraction reactions [122], Parrinello and coworkers have voiced concerns about the accuracy ofDF theory with respect to chemical reactions in solution [121]. 

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