<i>Ab initio</i>studies on the NO(X<sup>2</sup>II) − O<sub>2</sub>(X<sup>3</sup>Σ<sub><i>g</i></sub><sup>−</sup>) van der Waals complexes in the doublet state
Bibliographic record
Abstract
Friedrich Greina*a Department of Chemistry, University of New Brunswick, Fredericton, CanadaCONTACT Friedrich Grein fritz@unb.ca Department of Chemistry, University of New Brunswick, PO Box 4400, Fredericton, N.B. E3B5A3, CanadaABSTRACTUCCSD(T) and CASPT2 geometry optimisations were performed on six different structures of NO–O2 complexes in doublet states, using aug-cc-pVXZ basis sets up to X = 5. MRCI calculations were carried out at optimised UCCSD(T) and CASPT2 geometries. The most stable structure has NO and O2 arranged nearly parallel in the 2A′′ state, with a counterpoise adjusted dissociation energy De of 179 cm−1 (UCCSD(T) results). For the X-shaped 2A′ isomer De = 144 cm−1. C2v structures have De values between 115 and 121 cm−1, whereas linear structures are least stable. The closest O⋯O and N⋯O distances are 3.1–3.4 Å. The X-shaped 2A′′ isomer is not stable. The results are discussed and compared with values for other complexes.GRAPHICAL ABSTRACT
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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 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| 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".