Ab initio studies on complexes of ozone with triatomic and larger molecules.
Bibliographic record
Abstract
Abstract Using coupled cluster methods with quadruple-zeta basis sets stable structures were found for complexes of ozone with common triatomic molecules as well as with ammonia and methane. The largest dissociation energy of 917 cm− 1 was obtained for the hydrogen bonded O3-NH3 complex, exceeding the value for O3-H2O (787 cm− 1). The high dissociation energy of the O3-NH3 complex is seen as an exception to the expected sequence of stabilities. Large dissociation energies were obtained also for O3-SO2 (717 cm− 1), O3-N2O (688 cm− 1), O3-HCN (659 cm− 1) and O3-CO2 (652 cm− 1). Dissociation energies for the C1 structure (559 cm− 1) and Ci structure (556 cm− 1) of the ozone dimer are nearly identical despite pronounced differences in geometries. Hydrogen bonding of HF, H2O, NH3 and CH4 with ozone is contrasted to hydrogen bonding with the oxygen molecule. Large shifts in vibrational frequencies were found for the ozone dimer, with a red shift of 51 cm− 1 and a blue shift of 25 cm− 1 for the antisymmetric stretching band of ozone. Larger frequency shifts are also seen for complexes of ozone with NH3, HCN, H2O and N2O.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 0.001 |
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".