Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H2O–HF
Bibliographic record
Abstract
In this paper, we report the J = 0-2 energy levels of H2O-HF calculated using our previous 9-D PES and compare the results with those of the experiment. The Schrodinger equation is solved variationally using a product contracted (PC) basis. The contracted basis functions are computed with the symmetry-adapted Lanczos method, and full-dimensional states are obtained from the PC basis by direct diagonalization. We compare the results with those of a previous calculation in which the monomers were constrained to be rigid. Allowing the monomers to be flexible has a significant effect on the low-lying inter-molecular vibrational levels due to coupling with intra-molecular coordinates. The R(1) transition frequencies, computed with flexible monomers, in different inter-molecular vibrational states, agree better with experiment than their rigid monomer counterparts. We calculate, for the first time, monomer excited states, vibrational shifts, and tunneling splittings. Although H2O-HCl and H2O-HF are similar, the number of contracted basis functions required for accurate predictions of intra- and inter-molecular levels is much larger for the H2O-HF dimer. This is the consequence of strong hydrogen bonding and important resonances between vibrational modes.
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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".