Quasi-classical trajectory study of the O(<sup>1</sup>D) + HF reaction dynamics on 1<sup>1</sup>A′ potential energy surface
Bibliographic record
Abstract
The quasi-classical trajectory (QCT) calculations for the title reaction were carried out using the recently developed, accurate potential energy surface (PES) of the [Formula: see text] singlet state of the OHF system The integral cross section and the product rotational alignment factor [Formula: see text] were calculated as a function of collision energy. In addition, I discovered the effect of isotopic substitution on stereodynamics for the title reaction, and the influence of the rotation excitation of the reagent on stereodynamics is also presented. Both the scalar and vector properties of the reaction O(1D) + HF → OH + F(2P) are studied in this paper. It was found that the reaction is mainly controlled by an indirect reaction mechanism, and that the deep noncollinear insertion HOF well has a great impact on the dynamics of the reaction. The conclusions drawn in this paper will draw from references to similar reactions, and provide a theoretical foundation for related experiments.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 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) | 0.005 | 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".