Ab initio simulations of water and water ions

M. E. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello

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Abstract

Ab initio studies of H+ and OH- in water reveal a variety of interesting structures. In the case of the OH-, an H 9O5- structure is observed in which the four hydrogen bonds with the ligands lie in a plane that also contains the oxygen atom of the anion. In the case of H+, there is strong evidence for the existence of the H9O4+ structure originally postulated by Eigen and coworkers. Proton migration in this system is relatively fast and is observed to occur via the Grotthus mechanism.

Original languageEnglish (US)
Article number010
Pages (from-to)A93-A100
JournalJournal of Physics: Condensed Matter
Volume6
Issue number23A
DOIs
StatePublished - Dec 1 1994

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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