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Accueil > Publications > Recherche par années > Années 1990 > 1997

Hinsen, K ; Roux, B

Potential of mean force and reaction rates for proton transfer in acetylacetone

Journal of Chemical Physics 106 (9) 3567-3577

par Administrateur - publié le

Abstract :

The intramolecular proton transfer in the, enol form of acetylacetone is investigated at various temperatures both classically and quantum-mechanically using computer simulations. The potential energy surface is modeled using the empirical valence bond (EVB) approach of Warshel and fitted to the results of ab initio calculations. Quantum-statistical results are obtained via discretized Feynman path integral simulations. The classical and centroid potential of mean force for the reaction coordinate is obtained using umbrella sampling.