The hydration state of HO-(aq)

D. Asthagiri; Lawrence R. Pratt; J. D. Kress; M. A. Gomez

doi:10.1016/j.cplett.2003.09.007

The hydration state of HO^-(aq)

D. Asthagiri, Lawrence R. Pratt, J. D. Kress, M. A. Gomez

Research output: Contribution to journal › Article › peer-review

65 Scopus citations

Abstract

The HO^-(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling chemical transformations involving HO^-(aq). Here it is shown that the statistical mechanical quasi-chemical theory of solutions predicts that HO· [H₂O]₃^- is the dominant inner shell coordination structure for HO^-(aq) under standard conditions. Experimental observations and other theoretical calculations are adduced to support this conclusion. Hydration free energies of neutral combinations of simple cations with HO^-(aq) are evaluated and agree well with experimental values.

Original language	English
Pages (from-to)	530-535
Number of pages	6
Journal	Chemical Physics Letters
Volume	380
Issue number	5-6
DOIs	https://doi.org/10.1016/j.cplett.2003.09.007
State	Published - Oct 28 2003
Externally published	Yes

Funding

The work at Los Alamos was supported by the US Department of Energy, contract W-7405-ENG-36, under the LDRD program at Los Alamos. LA-UR-03-3473.

Funders	Funder number
Los Alamos National Laboratory	LA-UR-03-3473
U.S. Department of Energy	W-7405-ENG-36

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10.1016/j.cplett.2003.09.007

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AU - Kress, J. D.

AU - Gomez, M. A.

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The hydration state of HO^-(aq)

Abstract

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