Small <i>para</i>-hydrogen clusters doped with carbon monoxide: Quantum Monte Carlo simulations and observed infrared spectra
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Bibliographic record
Abstract
The structures and rotational dynamics of clusters of a single carbon monoxide molecule solvated in para-hydrogen, (paraH(2))(N)-CO, have been simulated for sizes up to N=17 using the reptation Monte Carlo technique. The calculations indicate the presence of two series of R(0) rotational transitions with J=1<--0 for cold clusters, similar to those predicted and observed in the case of He(N)-CO. Infrared spectra of these clusters have been observed in the region of the C-O stretch ( approximately 2143 cm(-1)) in a pulsed supersonic jet expansion using a tunable diode laser probe. With the help of the calculations, the observed R(0) rotational transitions have been assigned up to N=9 for the b-type series and N=14 for the a-type series. Theory and experiment agree rather well, except that theory tends to overestimate the b-type energies. The (paraH(2))(12)-CO cluster is calculated to be particularly stable and (relatively) rigid, corresponding to completion of the first solvation shell, and it is observed to have the strongest a-type transition.
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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