dorsal/arxiv
View SchemaQuasi-chemical study of Be$^{2+}$(aq) speciation
| Authors | D. Asthagiri, Lawrence R. Pratt |
|---|---|
| Categories | |
| ArXiv ID | physics/0301024 |
| URL | https://arxiv.org/abs/physics/0301024 |
| DOI | 10.1016/S0009-2614(03)00227-6 |
Abstract
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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"abstract": "Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium\nclusters, but the thermodynamics of this process has not been resolved\ntheoretically. We study the hydration state of an isolated Be$^{2+}$ ion using\nboth the quasi-chemical theory of solutions and ab initio molecular dynamics.\nThese studies confirm that Be$^{2+}$(aq) is tetra-hydrated. The quasi-chemical\napproach is then applied to then the deprotonation of $Be(H_2O)_4^{2+}}$ to\ngive $BeOH(H_2O)_3{}^{+}}$. The calculated pK$_a$ of 3.8 is in good agreement\nwith the experimentally suggested value around 3.5. The calculated energetics\nfor the formation of BeOHBe$^{3+}$ are then obtained in fair agreement with\nexperiments.",
"arxiv_id": "physics/0301024",
"authors": [
"D. Asthagiri",
"Lawrence R. Pratt"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1016/S0009-2614(03)00227-6",
"title": "Quasi-chemical study of Be$^{2+}$(aq) speciation",
"url": "https://arxiv.org/abs/physics/0301024"
},
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