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Free energy along the reaction path for H-atom association to a ledge site on the diamond {111} surface at 2000 K

Variational Transition State Theory

VTST is used to calculate bimolecular rate constants for association reactions without potential energy barriers. A semiclassical method may be used to calculate anharmonic energy levels along the reaction path, which are then used to calculate the sum of state and free energy along the reaction path. The microcanonical and canonical variational TSs are located at the minimum in the sum of states and the maximum in free energy, respectively. For H-atom association to ledge sites on the diamond {111} surface, there are multiple maxima in the free energy along the reaction path