Bibliographic record
Abstract
Using the coupled cluster singles, doubles and perturbative triples method with augmented quadruple–zeta basis sets, structures and properties were found for complexes of ozone with triatomic molecules as well as with ammonia and methane, all molecules being present in the atmosphere. The largest dissociation energies were obtained for O3–NH3 (917.5 cm−1), O3–H2O (787.2 cm−1), O3–SO2 (716.9 cm−1), O3–N2O (688.0 cm−1), O3–HCN (659.0 cm−1), O3–CO2 (651.7 cm−1) and for the ozone dimer (610.7 cm−1). Large shifts in harmonic vibrational frequencies were found for the ozone dimer, with a red shift of 45 cm−1 and a blue shift of 19 cm−1 for the antisymmetric stretching band of ozone. Large frequency shifts are also seen for complexes of ozone with HCN, smaller ones for complexes with NH3, H2O and N2O. Hydrogen bonding is compared with oxygen bonding. Hydrogen bonding of the CH4, NH3, H2O and HF complexes with ozone is contrasted to hydrogen bonding with the oxygen molecule. Dissociation energies for complexes of ozone with HF, H2O and NH3 are about four times larger than for corresponding complexes with the oxygen molecule.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".