On the quantum nature of the shared proton in hydrogen bonds

被引:665
作者
Tuckerman, ME
Marx, D
Klein, ML
Parrinello, M
机构
[1] UNIV PENN, DEPT CHEM, PHILADELPHIA, PA 19104 USA
[2] MAX PLANCK INST FESTKORPERFORSCH, D-70569 STUTTGART, GERMANY
关键词
D O I
10.1126/science.275.5301.817
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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.
引用
收藏
页码:817 / 820
页数:4
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