Millimeter-Wave and High-Resolution Infrared Spectroscopy of the Ground and 14 Vibrationally Excited States Lying Below 1300 cm <sup>–1</sup> of Pyrazole
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide The gas-phase rotational spectrum from 85 to 750 GHz and high-resolution infrared (IR) spectrum (Canadian Light Source) of 1 H -pyrazole have been analyzed for the ground and vibrationally excited states lying below 1300 cm –1 . The analysis benefits from the simultaneous analysis of rotational and high-resolution IR transitions that cover the same approximate ranges of J and K . In total, over 4400 transitions for the ground state have been measured, assigned, and least-squares fit to complete sextic centrifugally distorted-rotor Hamiltonian models. The presented ground-state rotational spectrum provides the foundation for astronomical searches across most of the frequency range covered by modern radiotelescopes. Additionally, the rotational and high-resolution infrared transitions of the 11 lowest-energy fundamental and three lowest-energy combination states have been measured, assigned, and least-squares fit. The four lowest-energy fundamental states (ν 21, ν 20, ν 19, and ν 18 ) are sufficiently separated in energy that they can all be well-treated by single-state Hamiltonians across the entire measured spectrum. The next four lowest-energy fundamental states (ν 17, ν 16, ν 15, and ν 14 ) form a Coriolis-coupled tetrad of states that are fit to a four-state model with six Coriolis interactions. The remaining vibrationally excited states investigated in this work (ν 13, ν 12, ν 11, ν 21 + ν 20, ν 21 + ν 19, and ν 21 + ν 18 ) are treated by effective Hamiltonians, owing to their complex anharmonic- and Coriolis-coupling interactions. The experimental spectroscopic constants and vibrational energies are compared to their computed values (CCSD(T)/cc-pCVTZ).
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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) | 0.002 | 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".