On the quantum nature of the shared proton in hydrogen bonds

Mark Tuckerman, Dominik Marx, Michael L. Klein, Michele Parrinello

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)817-820
Number of pages4
JournalScience
Volume275
Issue number5301
DOIs
Publication statusPublished - Feb 7 1997

    Fingerprint

ASJC Scopus subject areas

  • General

Cite this