A discrete variable representation method for studying the rovibrational quantum dynamics of molecules with more than three atoms
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Bibliographic record
Abstract
Established multidimensional discrete variable representations (DVRs) are derived from a direct product basis. They are commonly used to compute vibrational spectra and have also been employed to determine rovibrational spectra of triatomic molecules. We show that for J>0 calculations the DVR is also advantageous for molecules with more than three atoms. We use a basis of products of Wigner functions (for rotation) and DVR functions (for vibration). A key advantage of the DVR is the fact that one can prune the basis: many DVR functions can be discarded from the original direct product basis. This significantly reduces the cost of the calculation. We have implemented a mapping procedure to exploit this prune-ability. We explain how to treat Coriolis terms in a parity-adapted basis. The method is tested by computing rovibrational levels of HFCO.
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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.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it