Study of the Xe–NH3 van der Waals complex: High-resolution microwave spectra and <i>ab initio</i> calculations
Bibliographic record
Abstract
An ab initio potential energy surface of the Xe-NH(3) van der Waals complex was constructed at the coupled cluster level of theory with single, double, and pertubatively included triple excitations. The small-core pseudopotential and augmented correlation-consistent polarized valence quadruple-zeta basis set was used for the Xe atom and Dunning's augmented correlation-consistent polarized valence triple-zeta basis set for the other atoms. The basis sets were supplemented with midbond functions. Rotational spectra of the Xe-NH(3) van der Waals complex were recorded using a pulsed-nozzle Fourier transform microwave spectrometer. Rotational transitions within two internal rotor states, namely, the Sigma0(0) and Pi1(1) (lower) states, were measured and assigned to the Xe-(14)NH(3) and Xe-(15)NH(3) isotopologues. For the deuterated isotopologues, only the Sigma0(0) states were observed. Two inversion components were observed for each state except for the "s" component of the Sigma0(0) state of the Xe-(14)NH(3) and Xe-(15)NH(3) isotopologues, which has a spin statistical weight of zero. Nuclear quadrupole hyperfine structures arising from the (14)N (nuclear spin angular momentum quantum number I=1) and (131)Xe (I=32) nuclei were detected and analyzed. The observed spectra suggest that the Pi1(1) (lower) state has lower energy than the unobserved Sigma1(1) state, in contrast to the case of Ar-NH(3).
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How this classification was reachedexpand
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) | 0.000 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".