Analytic three-dimensional ‘MLR’ potential energy surface for CO2–He, and its predicted microwave and infrared spectra
Why this work is in the frame
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Bibliographic record
Abstract
A three-dimensional, analytic potential energy surface for CO(2)-He that explicitly incorporates its dependence on the Q(3) asymmetric-stretch normal-mode coordinate of the CO(2) monomer has been obtained by least-squares fitting new ab initio interaction energies to a new three-dimensional Morse/Long-Range (3D-MLR) potential function form. This fit to 2832 points has a root-mean-square (RMS) deviation of 0.032 cm(-1) and requires only 55 parameters. The resulting pure ab initio potential provides a good representation of the experimental microwave and infrared data: for 51 pseudo microwave and 49 infrared transitions the RMS discrepancies are 0.0110 and 0.0445 cm(-1), respectively. Scaling this surface using only two morphing parameters yields an order of magnitude better agreement with experiments, with RMS discrepancies of only 0.0025 and 0.0038 cm(-1), respectively. The calculated infrared band origin shift associated with the nu(3) fundamental of CO(2) is 0.109 cm(-1), in good agreement with the (extrapolated) experimental value of 0.095 cm(-1).
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| 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