{
  "annotation_id": "4be5c4c4-916e-4e86-96ad-f0eb22e75e94",
  "date_created": "2026-03-02T18:00:43.534000Z",
  "date_modified": "2026-03-02T18:00:43.534000Z",
  "file_hash": "c837af2fa571b007caad175b79f20d3f6c8e54f595bd5a99b42cdd7aaf94631a",
  "private": false,
  "record": {
    "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"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "8a6617d6-4150-4a8b-9131-aac39ce99c46",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}