Small <i>para</i>-hydrogen clusters doped with carbon monoxide: Quantum Monte Carlo simulations and observed infrared spectra
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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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".