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
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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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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.000 | 0.000 |
Machine scores (provisional)
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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 it