Solvation and electronic structures of M<sup>+</sup>L<sub><i>n</i></sub>, with M<sup>+</sup> = Mg<sup>+</sup> and Ca<sup>+</sup>, L = H<sub>2</sub>O, CH<sub>3</sub>OH, and NH<sub>3</sub>, and <i>n</i> = 1–6
Bibliographic record
Abstract
The solvation clusters M+(L)n, with a singly charged alkaline earth cation Mg+ or Ca+ as the solute and with water, methanol, or ammonia as the solvent, are studied systematically in the size range n = 1–6, to compare the variations in the solvation interactions. For clusters with n ≤ 3, the energies and structural values are compared in details, with both the MP2 and B3LYP methods. For clusters with n ≥ 4, the solute–solvent and solvent–solvent interaction energies are calculated to explain the relative stability among various isomeric structures, and the contrast in both solvent and electron distribution among these cluster series. Thermal stabilities for these clusters are also examined by ab initio molecular dynamics simulations at finite temperature.Key words: solvation clusters, ab initio calculations, solute–solvent interactions, size-dependent effects.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 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) | 0.005 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".