The water–carbon monoxide dimer: new infrared spectra, <i>ab initio</i> rovibrational energy level calculations, and an interesting in-termolecular mode
Bibliographic record
Abstract
Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H2O-CO and D2O-CO. They predict the ground K = 1 levels to lie about 20 (12) cm-1 above K = 0 for H2O-CO (D2O-CO) in good agreement with past experiments. But the first excited K = 1 levels are predicted to lie about 3 cm-1 below their K = 0 counterparts in both cases. Line strength calculations also indicate that mid-infrared transitions from the K = 0 ground state to this seemingly anomalous excited K = 1 state should be observable. These predictions are strikingly verified by new spectroscopic measurements covering the C-O stretch region around 2200 cm-1 for H2O-CO, D2O-CO, and HOD-CO, and the O-D stretch region around 2700 cm-1 for D2O-CO, HOD-CO, and DOH-CO. The experiments probe a pulsed supersonic slit jet expansion using tunable infrared quantum cascade laser or optical parametric oscillator sources. Discrete perturbations in the O-D stretch region give an experimental lower limit to the binding energy D0 of about 340 cm-1 for D2O-CO, as compared to our calculated value of 368 cm-1. Wavefunction plots are presented to help understand the intermolecular dynamics of H2O-CO. Coriolis interactions are invoked to explain the seemingly anomalous energies of the first excited K = 1 levels.
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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 | 0.000 | 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 | 0.001 |
| 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".