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 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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".