Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2
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Bibliographic record
Abstract
Five-dimensional ab initio potential energy surfaces (PESs) for CO(2)-H(2) that explicitly incorporate dependence on the Q(3) asymmetric-stretch normal-mode coordinate of the CO(2) monomer and are parametrically dependent on its Q(1) symmetric-stretch coordinate have been calculated. Analytic four-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies for v(3)(CO(2)) = 0, and 1 to the Morse/long-range potential function form. These fits to 23,113 points have root-mean-square (rms) deviations of 0.143 and 0.136 cm(-1), and require only 167 parameters. The resulting vibrationally averaged PESs provide good representations of the experimental infrared data: for infrared transitions of para- and ortho-H(2)-CO(2), the rms discrepancies are only 0.004 and 0.005 cm(-1), respectively. The calculated infrared band origin shifts associated with the nu(3) fundamental of CO(2) are -0.179 and -0.092 cm(-1) for para-H(2)-CO(2) and ortho-H(2)-CO(2), in good agreement with the (extrapolated) experimental values of -0.198 and -0.096 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) | 0.000 | 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