Microwave spectra of the Xe–N2 van der Waals complex: A comparison of experiment and theory
Bibliographic record
Abstract
Rotational transitions for the Xe-N2 complex were measured in the frequency region from 4 to 18 GHz using a pulsed-nozzle Fourier-transform microwave spectrometer. Twelve (four) a-type transitions were recorded for the 132Xe-14N2 and 129Xe-14N2 (131Xe-15N)) isotopomers. In addition, the nuclear quadrupole hyperfine structures due to the presence of the 14N (nuclear-spin quantum number I=1) and 131Xe (I=32) nuclei were detected and analyzed. Two ab initio potential-energy surfaces were calculated at the coupled-cluster level of theory with single, double, and pertubatively included triple excitations. Dunning's augmented correlation-consistent polarized valence triple-zeta basis set was used for the nitrogen atoms. For the first surface, a well-tempered basis set with additional polarization functions was used for the Xe atom; for the second surface, a newly developed augmented correlation-consistent polarized valence quintuple-zeta basis set employing small-core relativistic pseudopotentials was used for the Xe atom. The basis sets were supplemented with bond functions for the van der Waals bond. The counterpoise correction was applied to reduce the basis-set superposition error. The resulting two surfaces both have a single minimum at a T-shaped geometry, with well depths of 122.4 and 119.3 cm(-1), respectively. Bound-state energies supported by the potential-energy surface were determined. The quality of the ab initio potential-energy surfaces was evaluated by comparison of the experimental transition frequencies and rotational and centrifugal distortion constants with those derived from the bound-state energies. A scaled potential-energy surface was obtained which has excellent agreement with the experimental data.
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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) | 0.003 | 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".