Breaking the 1 cm <sup>–1</sup> Discrepancy with Experiment Limit in First-Principles Calculations of Water Dimer Vibration–Rotation–Tunneling Spectra
Bibliographic record
Abstract
A new water pair potential energy surface (PES), the leading component of intermolecular interactions in condensed water, has been developed. Accuracy of the PES has been significantly improved compared to previous work by using basis sets with the cardinal number increased by one, novel forms of fitting functions, and better sampling of dimer configuration space. The new PES is almost six times more accurate than the best published one in reproducing benchmark energies at stationary points. In the most stringent test of reproducing experimental rovibrational spectra of the water dimer, our PES reduces the discrepancies between theory and experiment from about 1 cm –1 to 0.36 cm –1 and leads to reinterpretations of the spectra. This improved PES accuracy should help in elucidating the origins of the anomalous properties of condensed water.
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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 | 0.003 | 0.009 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.002 |
| Research integrity | 0.002 | 0.003 |
| Insufficient payload (model declined to judge) | 0.002 | 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".