A variational calculation of vibrational levels of vinyl radical
Bibliographic record
Abstract
We report the vibrational energy levels of vinyl radical (VR) that are computed with a Lanczos eigensolver and a contracted basis. Many of the levels of the two previous VR variational calculations differ significantly and differ also from those reported in this paper. We identify the source of and correct symmetry errors on the potential energy surfaces used in the previous calculations. VR has two equivalent equilibrium structures. By plotting wavefunction cuts, we show that two tunneling paths play an important role. Using the computed wavefunctions, it is possible to assign many states and thereby to determine tunneling splittings that are compared with their experimental counterparts. Our computed red shift of the hot band at 2897.23 cm−1, observed by Dong et al. [J Chem. Phys. 128, 044305 (2008)], is 4.47 cm−1, which is close to the experimental value of 4.63 cm−1.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".