L27 - "Transition State Theory" Prof. Gianluigi...

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“Transition State Theory” Prof. GianluigiVeglia
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Last lecture, we closed with the introduction of the Arrhenius equation: We also concluded that this expression can be easily linked to the thermodynamics using the following: Where c provides the correct units. We did not explain where is this c coming from. We will use the transition state theory to see how this constant is bound to the energy of each particle (molecule) in our system. RT Ea Ae k / = RT H R S RT G e e c e c T k / / / # # # ) ( = =
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This theory was developed by Eyring in the 1930s. It is based on the formation of transient (labile) species (AB # ) that are at the top of the activation barrier. Let’s consider a reaction with rate law: The activated complex is considered at the equilibrium with the reactants: c o is the standard state conc. 1 mol dm -3 E reaction coordinate E + + k A B AB# ] ][ [ ] [ B A k dt P d P B A = + ] ][ [ ] [ / ] [ / ] [ / ] [ # # # # B A c AB c B c A c AB K P AB B A o o o o c = = +
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We can express the equilibrium constant in terms of partition function: Where qA, qB and q# are the partition functions for each of the species.
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This note was uploaded on 10/30/2011 for the course CHEM 3501 taught by Professor Blank during the Fall '08 term at Minnesota.

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L27 - "Transition State Theory" Prof. Gianluigi...

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