On the Quantum Nature of the Shared Proton in Hydrogen Bonds |
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Authors: | ME Tuckerman D Marx ML Klein M Parrinello |
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Institution: | M. E. Tuckerman and M. L. Klein, Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA. D. Marx and M. Parrinello, Max-Planck-Institut fur Festkorperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany. |
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Abstract: | The relative influence of thermal and quantum fluctuations on the proton transfer properties of the charged water complexes H5O2+ and H3O2- was investigated with the use of ab initio techniques. These small systems can be considered as prototypical representatives of strong and intermediate-strength hydrogen bonds. The shared proton in the strongly hydrogen bonded H5O2+ behaved in an essentially classical manner, whereas in the H3O2- low-barrier hydrogen bond, quantum zero-point motion played a crucial role even at room temperature. This behavior can be traced back to a small difference in the oxygen-oxygen separation and hence to the strength of the hydrogen bond. |
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