New structures of hydronium cation clusters
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Bibliographic record
Abstract
Four new hydronium ion structures are investigated by means of quantum mechanical calculations at the DFT/B3LYP6-311+G(2d,2p) level of theory. There exist experimental crystallographic hydronium cations (H 11 O 5 + ) of two different geometrical structures, one BEXFEQ (acyclic) and one IYEPEH (cyclic). Molecular calculations reveal their relative stability. Another hydronium cation NEBDII (H 15 O 7 + ) when optimized reveals a totally new and unexpected structure. All three optimized structures are shown to be quite stable as judged by their binding energies, and therefore may possibly be found in solution. A main result of this article is the discovery of three new optimized structures of hydronium ions, all of which are preferentially ring structures. The optimized structure of H 15 O 7 + is a cube lacking a vertex. Putting a water molecule at the “empty” vertex leads by energy optimization to a structure of H 17 O 8 + which has the approximate symmetry of a cube. This cubic structure, as judged by its fragments, is one of the most interesting of the hydronium ions studied in this paper. The addition of H 3 O + to a group of seven neutral molecules in the hypothetical reaction H 3 O + + 7 H 2 O → H 17 O 8 + induces two water molecules to each capture a proton at the expense of two other water molecules (converting them into hydroxyl anions) leading to a cluster with the formula <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mo stretchy="false">[</mml:mo> <mml:msub> <mml:mtext>H</mml:mtext> <mml:mn>3</mml:mn> </mml:msub> <mml:msup> <mml:mtext>O</mml:mtext> <mml:mrow> <mml:mo>+</mml:mo> <mml:mn>0.7</mml:mn> </mml:mrow> </mml:msup> <mml:mo stretchy="false">]</mml:mo> </mml:mrow> <mml:mn>3</mml:mn> </mml:msub> <mml:msubsup> <mml:mrow> <mml:mo stretchy="false">[</mml:mo> <mml:msub> <mml:mtext>H</mml:mtext> <mml:mn>2</mml:mn> </mml:msub> <mml:mtext>O</mml:mtext> <mml:mo stretchy="false">]</mml:mo> </mml:mrow> <mml:mn>3</mml:mn> <mml:mrow> <mml:mo>+</mml:mo> <mml:mn>0.1</mml:mn> </mml:mrow> </mml:msubsup> <mml:msub> <mml:mrow> <mml:mo stretchy="false">[</mml:mo> <mml:msup> <mml:mtext>OH</mml:mtext> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>0.6</mml:mn> </mml:mrow> </mml:msup> <mml:mo stretchy="false">]</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub> </mml:mrow> </mml:math> , where the superscripts are the integrated QTAIM atomic charges (in atomic units) on the respective species (inside the bracket) or on groups of a given species (outside the bracket). The cubic arrangement of 3H 3 O + .3H 2 O.2OH − is accompanied with a significant redistribution of charge: Each hydronium cation carries ca. +0.7 au, the hydroxyl anions only around –0.6 au each, while the water molecules remain quasi-neutral with a slight positive charge.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it