Ab initio simulations of water and water ions

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

83 Citations (Scopus)

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
Article number010
Pages (from-to)A93-A100
Number of pages8
JournalJournal of physics: Condensed matter
Volume6
Issue number23A
DOIs
Publication statusPublished - 6 Jun 1994
MoE publication typeA1 Journal article-refereed

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