Potential energy surfaces and predicted infrared spectra for van der Waals complexes: dependence on one intramolecular vibrational coordinate
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Bibliographic record
Abstract
Involving the intramolecular vibrational coordinates in the potential energy surfaces and bound states calculations for van der Waals complexes is essential for fully predicting the infrared spectra of the complexes. In this review, we have summarized our recent researches on the potential energy surfaces and predicted infrared spectra of the van der Waals complexes containing a linear molecule and a rare-gas atom or H2 by explicitly involving the dependence of one intramolecular vibrational coordinate related to the transitions in the infrared spectra. By incorporating the potential-optimized discrete variable representation grid points for that coordinate in both potential energy surfaces and bound states calculations for the Kr–H2, He–N2O, H2–N2O, and H2–CO2 complexes, the shift of the band origin, transition frequencies, and line intensities in the observed infrared spectra are reproduced well. Examples of other studies, Ar–HF and H2–OCS, are also reviewed briefly.
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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.
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