Overtone-Induced Chemistry of Trifluoroacetic Acid: An Experimental and Theoretical Study
Bibliographic record
Abstract
The effect of overtone-induced chemistry on the atmospheric fate of trifluoroacetic acid has been investigated. We report the absolute absorption intensities for the v OH = 3, 4, and 5 overtone transitions as well as an ab initio calculation of the energetics of the dissociation pathways. Calculations at the MP2 level give the lowest dissociation barrier as 50.3 kcal mol -1 for the elimination of HF. Integrated cross sections for v OH = 3, 4, and 5 are 2.70 × 10 -20, 1.68 × 10 -21, and 1.5 × 10 -22 cm 2 molecule -1 cm -1, respectively. Dissociation may proceed after absorption into v = 5 or 6, giving an upper limit to the photodissociation rate constants of 3.7 × 10 -9 s -1 or 2.5 × 10 -10 s -1, respectively. These correspond to a tropospheric lifetime of between 8 and 127 years. The overtone-driven photodissociation is more important than the ultraviolet photodissociation in the troposphere but is insignificant in comparison to wet deposition and the reaction with OH radicals.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| 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".