Exploring the next step in micro-solvation of CO in water: Infrared spectra and structural calculations of (H2O)4–CO and (D2O)4–CO
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Bibliographic record
Abstract
We extend studies of micro-solvation of carbon monoxide by a combination of high-resolution IR spectroscopy and ab initio calculations. Spectra of the (H2O)4–CO and (D2O)4–CO pentamers are observed in the C–O stretch fundamental region (≈2150 cm−1). The H2O containing spectrum is broadened by predissociation, but that of D2O is sharp, enabling detailed analysis that gives a precise band origin and rotational parameters. Ab initio calculations are employed to confirm the assignment to (water)4–CO and to determine the structure in which the geometry of the (water)4 fragment is a cyclic ring very similar to the isolated water tetramer. The CO fragment is located “above” the ring plane, with a partial hydrogen bond between the C atom and one of the “free” protons (deuterons) of the water tetramer. Together with the previous results on D2O–CO, (D2O)2–CO, and (D2O)3–CO, this represents a probe of the four initial steps in the solvation of carbon monoxide at a high resolution.
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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