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18 rBC reactants rAB products Figure 2-1: Perspective view of the PE surface for the A+BCAB+C reaction. The arrangement consisting of the separated atoms is the corner coming towards us, while that corresponding to the atoms being compressed together is at rear. Note how the cross-sections at large rAB and rBC are identical to the usual PE curves for diatomics. Modified figure from Hirst work (Hirst, 1985). There are many path ways of going from reactants to products to produce on the P.E. surface. The transition state path is a special one. It involves going up the floor of the reactant valley, crossing over the pass at its lowest point and then exiting along the floor of the product valley. It is the same path that involves the least expenditure of energy and, we shall see, this is the pathway which the reaction takes. The point of highest energy on this pathway is called the transition state; itPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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