Theoretical and Experimental Study of Weakly Bound CO<sub>2</sub>–(<i>p</i>H<sub>2</sub>)<sub>2</sub> Trimers
Bibliographic record
Abstract
The infrared spectrum of CO(2)-(pH(2))(2) trimers is predicted by performing exact basis-set calculations on a global potential energy surface defined as the sum of accurately known two-body pH(2)-CO(2) (J. Chem. Phys. 2010, 132, 214309) and pH(2)-pH(2) potentials (J. Chem. Phys. 2008, 129, 094304). These results are compared with new spectroscopic measurements for this species, for which 13 transitions are now assigned. A reduced-dimension treatment of the pH(2) rotation has been employed by applying the hindered-rotor averaging technique of Li, Roy, and Le Roy (J. Chem. Phys. 2010, 133, 104305). Three-body effects and the quality of the potential are discussed. A new technique for displaying the three-dimensional pH(2) density in the body-fixed frame is used, and shows that in the ground state the two pH(2) molecules are localized much more closely together than is the case for the two He atoms in the analogous CO(2)-(He)(2) species. A clear tunneling splitting is evident for the torsional motion of the two pH(2) molecules on a ring about the CO(2) molecular axis, in contrast to the case of CO(2)-(He)(2) where a more regular progression of vibrational levels reflects the much lower torsional barrier.
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How this classification was reachedexpand
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".