Anharmonic effect of the unimolecular dissociation of CF3CX2O (X=F, H) Radicals
Bibliographic record
Abstract
The C-C bond scission of the three fluorinated ethoxy radicals CF 3 CF 2 O, CF 3 CFHO, CF 3 CH 2 O has been investigated using YL (Yao and Lin) method. Anharmonic and harmonic rate constants have been calculated for the reactions. In the canonical system of the three reactions at 1 atm pressure, the anharmonic (k 1 ) and harmonic (k 2 ) rate constants of the unimolecular decomposition reactions are k 1 (300K)=6.3510 6 s -1 and k 2 (300K) =7.0510 6 s -1 for CF 3 CF 2 O radical, k 1 (300K) =3.7910 3 s -1 and k 2 (300K)=3.8810 3 s -1 for CF 3 CFHO radical, and k 1 (300K)=6.3410 - s -1 and k 2 (300K)=4.2910 -2 s -1 for CF 3 CH 2 O radical, respectively. The anharmonic effects on the decomposition reactions have also been examined. The different rate constants indicate that the anharmonic effect has most significant contributions to the decomposition reaction of CF 3 CFHO radical, while the anharmonic effect has least contributions to the decomposition reaction of CF 3 CF 2 O radical. It has also found that higher symmetry of the reactants results in less anharmonic effects on the decomposition reactions.
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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 | 0.000 |
| Open science | 0.000 | 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".