dorsal/arxiv
View SchemaThe hydration state of HO$^-$(aq)
| Authors | D. Asthagiri, Lawrence R. Pratt, J. D. Kress, M. A. Gomez |
|---|---|
| Categories | |
| ArXiv ID | physics/0305113 |
| URL | https://arxiv.org/abs/physics/0305113 |
| DOI | 10.1016/j.cplett.2003.09.007 |
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 $\mathrm{HO\cdot[H_2O]_3{}^-}$ 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.
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"abstract": "The HO$^-$(aq) ion participates in myriad aqueous phase chemical processes of\nbiological and chemical interest. A molecularly valid description of its\nhydration state, currently poorly understood, is a natural prerequisite to\nmodeling chemical transformations involving HO$^-$(aq). Here it is shown that\nthe statistical mechanical quasi-chemical theory of solutions predicts that\n$\\mathrm{HO\\cdot[H_2O]_3{}^-}$ is the dominant inner shell coordination\nstructure for HO$^-$(aq) under standard conditions. Experimental observations\nand other theoretical calculations are adduced to support this conclusion.\nHydration free energies of neutral combinations of simple cations with\nHO$^-$(aq) are evaluated and agree well with experimental values.",
"arxiv_id": "physics/0305113",
"authors": [
"D. Asthagiri",
"Lawrence R. Pratt",
"J. D. Kress",
"M. A. Gomez"
],
"categories": [
"physics.chem-ph",
"physics.bio-ph"
],
"doi": "10.1016/j.cplett.2003.09.007",
"title": "The hydration state of HO$^-$(aq)",
"url": "https://arxiv.org/abs/physics/0305113"
},
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