Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization
Why this work is in the frame
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Bibliographic record
Abstract
We obtain an accurate methane potential energy surface (PES) by starting with the ab initio PES of Schwenke and Partridge [Spectrochim. Acta A 57, 887 (2001)] and adjusting 5 of their parameters to reproduce 40 reliable experimentally determined vibrational levels of CH4. The 40 levels include all 35 levels in polyads up to and including the Octad and 5 levels in the Tetradecad. The Tetradecad levels are obtained from direct experimental transitions. The fit reduces the root mean square deviation of these 40 levels from 4.80 cm(-1) to 0.28 cm(-1). The new PES ought to aid in the analysis of the Tetradecad. To further test the accuracy of the new PES, vibrational levels are computed for CH4, CH3D, CHD3, and (13)CH4 and are compared with the extensive experimental data. The errors are all within about 1 cm(-1) except for a few cases.
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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 it