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Ernst Monseemail: emonse@rutgers.edu |
Research Interests
Our research involves the study of kinetic and equilibrium isotope effects and their application to theoretical chemistry. In particular, we study isotope exchange equilibria involving hydrogen-bonded systems in the condensed state. Experimental results are being compared with model system calculations to correlate measured isotope effects with possible structures and force fields.Our most recent work centers on the investigation of the double well potential which governs the motion of the proton (or deuteron) in the hydrogen bond of carboxylic acids. The potential provides the reaction surface to describe the rate of proton transfer between the equilibrium positions as well as the kinetics of dissociation of the hydrogen bond in gaseous carboxylic acids. Calculations show that the rate of proton transfer via direct tunneling by far exceeds the rate of reaction for passage along the minimum energy path, even at room temperature. This is in contrast to proton transfer in solid carboxylic acids where classicals jump appears to outweigh direct tunneling. The most likely mechanism for dissociation of the gaseous dimer, which was suggested earlier and is corroborated by our calculations, involves the formation of a dimer-monomer complex prior to dissociation. This mechanism appears to be energetically more favorable than a direct dissociation into monomers and is supported by an activation energy which is considerably less than the enthalpy of dissociation of the dimer.
Retirement Party Photos
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