Ultraviolet cavity ringdown spectra of 2-cyclohexen-1-one and its potential energy function and structure for the electronic ground state
Bibliographic record
Abstract
The S 1 (n,π*) ← S 0 cavity ringdown spectrum of 2-cyclohexen-1-one vapor has been recorded in the vicinity of the 0 0 0 band, which is at 26 089.1 cm 1 . Observation of hot bands in the spectrum has permitted the determination of several low-frequency fundamentals and overtones in the ground electronic state. The lowest two excited quantum states for the inversion vibration (v 39 ) were found to be at 99.0 and 197.0 cm 1 . Together with previously published far-IR spectra and vapor-phase Raman spectra, the fundamental frequencies for v 39 , v 38 , and v 37 have been determined. From observed v 39 levels, the barrier to inversion has been determined experimentally to be 1900 ± 300 cm 1 , which is very different from values of 935 and 3379 cm 1 previously reported from Raman and far-IR data, respectively. Density functional calculations carried out in this paper give a barrier value of 2090 cm -1 when the B3LYP/6-311+G(d,p) basis set is used.Key words: cavity ringdown spectra, 2-cyclohexen-1-one, Raman spectra, potential energy function, inversion barrier.
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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 | 0.000 |
| 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".