Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study

P.D. Vassilev, M.J. Louwerse, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Ab initio density functional theory molecular dynamics simulations of the solvated states of the hydroxyl radical and hydroxide ion are performed using the Becke - Lee - Yang - Parr (BLYP) exchange-correlation functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). The structures of the solvation shells of die two species are examined. It is found that the OH radical forms a relatively well-defined solvation complex with four neighboring water molecules. Three of these molecules are hydrogen bonded to the OH, while the fourth is hemibonded via a three-electron two-centered bond between the oxygen atoms of the OH and water. The activity and the diffusion mechanism of the OH radical in water is discussed in comparison with the OH
Original languageEnglish
Pages (from-to)23605-10
JournalJournal of Physical Chemistry B
Volume109
Issue number49
DOIs
Publication statusPublished - 2005

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