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.
Original language | English (US) |
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Pages (from-to) | 817-820 |
Number of pages | 4 |
Journal | Science |
Volume | 275 |
Issue number | 5301 |
DOIs | |
State | Published - Feb 7 1997 |
ASJC Scopus subject areas
- General