New Infrared Spectra of the Water–CO<sub>2</sub> Complex: Determination of Four Intermolecular Modes and Test of a High-Level Potential Energy Surface
Bibliographic record
Abstract
High resolution infrared spectra of water-CO 2 dimers are further studied using tunable infrared sources to probe a pulsed slit jet supersonic expansion. The relatively weak transition of D 2 O–CO 2 in the D 2 O ν 1 fundamental region (≈2760 cm –1 ) is observed for the first time, as are various spectra of D 2 O– 13 CO 2 . Combination bands involving the intermolecular in plane geared bend (disrotatory) mode are observed for H 2 O–CO 2 (≈1642, 2397 cm –1 ) in the H 2 O ν 2 and CO 2 ν 3 regions, for HDO–CO 2 (≈2761 cm –1 ) in the HDO ν 3 region, and for D 2 O–CO 2 (≈2386, 2705 and 2821 cm –1 ) in the CO 2 ν 3, D 2 O ν 1, and D 2 O ν 3 regions. A combination band involving the intermolecular in plane antigeared bend (conrotatory) mode is observed for D 2 O– 13 CO 2 (≈2425 cm –1 ) in the CO 2 ν 3 region. And finally, a combination band involving the intermolecular twist (internal rotation) mode is observed for D 2 O–CO 2 (≈2874 cm –1 ) in the D 2 O ν 3 region. But this twist transition actually appears as two bands of similar intensity, separated by 2 cm –1, suggesting an “accidental” near-coincidence of the “real” combination state with a “dark” background state of the same symmetry. Intermolecular mode frequencies determined from the combination bands are in very good agreement with a recent theoretical calculation based on a high-level ab initio potential surface.
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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 | 0.000 |
| 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 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".