Ab initio simulations of water and water ions

Mark Tuckerman, K. Laasonen, Michiel Sprik, Michele Parrinello

Research output: Contribution to journalArticle

Abstract

Ab initio studies of H+ and OH- in water reveal a variety of interesting structures. In the case of the OH-, an H9O5 - 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)
JournalJournal of Physics: Condensed Matter
Volume6
Issue number23 A
StatePublished - Jun 6 1994

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oxygen atoms
Hydrogen bonds
Protons
Negative ions
Ligands
Ions
hydrogen bonds
anions
Atoms
Hydrogen
ligands
Oxygen
protons
Water
water
Anions
ions
simulation
hydroxide ion

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Tuckerman, M., Laasonen, K., Sprik, M., & Parrinello, M. (1994). Ab initio simulations of water and water ions. Journal of Physics: Condensed Matter, 6(23 A).

Ab initio simulations of water and water ions. / Tuckerman, Mark; Laasonen, K.; Sprik, Michiel; Parrinello, Michele.

In: Journal of Physics: Condensed Matter, Vol. 6, No. 23 A, 06.06.1994.

Research output: Contribution to journalArticle

Tuckerman, M, Laasonen, K, Sprik, M & Parrinello, M 1994, 'Ab initio simulations of water and water ions', Journal of Physics: Condensed Matter, vol. 6, no. 23 A.
Tuckerman, Mark ; Laasonen, K. ; Sprik, Michiel ; Parrinello, Michele. / Ab initio simulations of water and water ions. In: Journal of Physics: Condensed Matter. 1994 ; Vol. 6, No. 23 A.
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