Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2
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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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 | 0.000 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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".