Report

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

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Science  07 Feb 1997:
Vol. 275, Issue 5301, pp. 817-820
DOI: 10.1126/science.275.5301.817

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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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