A quasi-classical trajectory (QCT) study of the H + OF reaction stereodynamics
Bibliographic record
Abstract
Based on the global three-dimensional adiabatic potential surface of the 13A′ excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF → OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(θr), P([Formula: see text]), P(θr, [Formula: see text]) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.
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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 | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".