Quasi-classical trajectory study of the reaction dynamics of calcium ground state and metastable atoms with CH<sub>2</sub>Cl<sub>2</sub>
Bibliographic record
Abstract
The dynamics properties of the Ca(1S0,3P) + CH2Cl2 reaction system have been calculated by means of the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. By the calculations, the vibrational distribution, reaction cross section, rotational alignment, and reaction rate constant are obtained. The peak location of vibrational quantum numbers is at ν = 0 when the collision energy is 2.302 kcal/mol, whether the calcium atom is at the ground state or metastable state. The product vibrational distribution agrees well with the experiment value in Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1991, 178, 528. The cross section thoroughly decreases with the increase of the collision energy. The rotational alignment of the product greatly deviates from –0.5. The reaction rate constant increases with rising temperature.
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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 | 0.001 | 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) | 0.002 | 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".