Molecule-doped rare gas clusters: structure and stability of Ar <i>n</i> NO( <i>X</i> <sup>2</sup> Π <sub>1/2/3/2</sub> ), <i>n</i> ≤ 25, from new <i>ab initio</i> potential energy surfaces of ArNO
Bibliographic record
Abstract
High level ab initio calculations carried out for the 2A′ and 2A″ states of ArNO(X 2Π) predict a crossing near the T-shape configuration, with the 2A′ minimum being slightly deeper. Spin-orbit coupling is included through a model treatment and results in two potential energy surfaces with similar topologies, nearly parallel to each other and close to the averaged non-relativistic surface. These results are used to construct a DIM-like model for Ar n NO clusters. The lowest energy cluster structures are found to resemble those for Ar n+1 with NO lying in the surface. The set of major magic numbers (structures of pronounced stability) is also the same as for the Ar n+1 clusters, and is emphasized further by the detachment of NO, which requires a larger energy than for detachment of a single Ar atom. The relations of the difference between the two dissociation energies and of the Ar n NO(1/2 → 3/2) excitation energy to the magic numbers are discussed.
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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) | 0.001 | 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".