Quasi-chemical study of Be$^{2+}$(aq) speciation

Details Quasi-chemical study of Be$^{2+}$(aq) speciation Quasi-chemical study of Be$^{2+}$(aq) speciation

2003-01-13

arxiv.org/abs/physics/0301024v1

Physics

Chemical Physics

11 pages, 3 figures

Scientific paper

10.1016/S0009-2614(03)00227-6

Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be$^{2+}$ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be$^{2+}$(aq) is tetra-hydrated. The quasi-chemical approach is then applied to then the deprotonation of $Be(H_2O)_4^{2+}}$ to give $BeOH(H_2O)_3{}^{+}}$. The calculated pK$_a$ of 3.8 is in good agreement with the experimentally suggested value around 3.5. The calculated energetics for the formation of BeOHBe$^{3+}$ are then obtained in fair agreement with experiments.

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