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

Hinsen, Konrad; Roux, Benoit
March 1997
Journal of Chemical Physics;3/1/1997, Vol. 106 Issue 9, p3567
Academic Journal
Investigates intramolecular proton transfer in the enol form of acetylacetone at various temperatures. Use of computer simulations; Modeling of the potential energy surface; Classical and centroid potential of mean force for the reaction coordinate; Comparison of two different reaction coordinates.


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