Six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer
Bibliographic record
Abstract
The bending energy levels of HF and DF trimer were calculated variationally using a six-dimensional kinetic-energy operator derived by constraining the stretch degrees of freedom to their equilibrium values. A basis of direct products of spherical harmonics is used to represent the wave function. The symmetry adapted Lanczos method is used to calculate levels of all symmetries from one sequence of matrix-vector products. Two efficient ways of implementing the symmetry-adapted Lanczos method are presented. To determine the concerted hydrogen bond breaking tunneling splitting in HF and DF trimer one needs to use the D3h point group. By doing D3h calculations, we find that the splitting is negligible for the low-lying levels. If the tunneling is unfeasible, the appropriate group is C3h. Our calculation using the most accurate SO-3+HF3BG potential developed by Quack, Stohner, and Suhm indicates that two gas-phase overtone bending bands of HF trimer should be reassigned, and that the noble gas matrix spectra of the bending fundamental bands are significantly shifted from their gas-phase counterparts.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".