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finite rate (Moore and Pearson, 1982). The transition-state theory is based on the application of statistical mechanics to both reactants and activated complexes. 2.4.2 Transition-state theory and potential energy In the process of reaction, the reacting molecules come sufficiently close together so the interactions are set up between the atoms involved. The reacting molecules and products are described in terms of all atoms in a single unit made up of all the reacting species and products. For example the reaction CH.+CH CH +CH. 326425 is described in terms of the unit HHH H C------ C C H HHHH rather than in terms of as the independent species CH . , C H , CH , C H . 326425 Reactionunit When the configuration changes the potential energy (P.E.) of the reaction also changes. The potential energy surface summarises these changes. A description of what happens during the reaction rests on knowledge of the potential energy surface, as the actual derivation of the theory. The potential energy surface and its properties can be given for a reaction expressed by a general form αΑ + βΒ ... T# Product Where A, B...are polyatomic molecules. This would give an n-dimensional surface. Fortunately, all the properties of an n-dimensional surface, relevant to kinetics, can be 15PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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