The hydration state of HO$^-$(aq)

Details The hydration state of HO$^-$(aq) The hydration state of HO$^-$(aq)

2003-05-27

arxiv.org/abs/physics/0305113v1

Physics

Chemical Physics

10 pages, 1 figure

Scientific paper

10.1016/j.cplett.2003.09.007

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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