Energy-dependent stereodynamics for the H(<sup>2</sup>S)+NH(X<sup>3</sup>)→H<sub>2</sub>(X<sup>1</sup>Σ<sub>g</sub><sup>+</sup>)+N(<sup>4</sup>S) reaction on the improved ZH potential energy surface
Bibliographic record
Abstract
In this work, quasi-classical trajectory (QCT) calculations have been first carried out for the title reaction on a new global potential energy surface for the lowest quartet electronic state, 4A″. The average rotational alignment factor [P2(j'·k)] as a function of collision energy and the two commonly used polarization dependent generalized differential cross sections PDDCS00, PDDCS20, have been calculated in the center-of-mass (CM) frame, separately. Three angular distributions, P(θr), P(φr), and P(θr, φr) are also calculated to gain insight into the alignment and the orientation of the product molecules. Calculations show that the average rotational alignment factor on the ZH PES is almost invariant with collision energies. The distributions of P(θr) and P(φr) derived from the title reaction indicate that the product polarization is strong. Validity of the QCT calculation has been examined and proven in the comparison with the quantum-wave-packet calculation results. Comparisons with available quasi-classical trajectory results are made and discussed.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".