Theoretical study of the microwave spectrum of isotopologues of OCS–(He)<sub>2</sub>
Bibliographic record
Abstract
The rovibrational energy levels (J = 0–3) and rotational spectra of seven isotopologues of the OCS–(He)2 complex have been determined by numerically exact basis set calculations. The interaction energy is represented as a sum of two-body terms consisting of the OCS–He potential, which Howson and Hutson (J. Chem. Phys. 2001, 115, 5059) obtained at the CCSD(T)/aug-cc-pVTZ level of theory, and the He–He potential that Jeziorska et al. (J. Chem. Phys. 2007, 127,124303) obtained with SAPT theory. Three-body effects and the quality of the potential are discussed. Comparison with experiment shows that microwave transitions can be predicted by this additive approach with an accuracy equal or better than 0.7% for all the observed spectral lines. A method for the three-dimensional representation of the helium density in the body-fixed frame is presented that highlights the highly delocalized nature of the helium subsystem.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".