Explicitly correlated <i>ab initio</i> potential energy surface and predicted rovibrational spectra for H2O–N2 and D2O–N2 complexes
Bibliographic record
Abstract
An ab initio intermolecular potential energy surface (PES) for the van der Waals complex of H2O–N2 that explicitly incorporates the intramolecular Q2 bending normal mode of the H2O monomer is presented. The electronic structure computations have been carried out at the explicitly correlated coupled cluster theory [CCSD(T)-F12] with an augmented correlation-consistent triple zeta basis set and an additional bond function. Analytic five-dimensional intermolecular PESs for ν2(H2O) = 0 and 1 are obtained by fitting to the multi-dimensional Morse/long-range potential function form. These fits to 40 890 points have the root-mean-square (rms) discrepancy of 0.88 cm−1 for interaction energies less than 2000.0 cm−1. The resulting vibrationally averaged PESs provide good representations of the experimental microwave and infrared data: for microwave transitions of H2O–N2, the rms discrepancy is only 0.0003 cm−1, and for infrared transitions of the A1 symmetry of the H2O(ν2 = 1 ← 0)–N2, the rms discrepancy is 0.001 cm−1. The calculated infrared band origin shifts associated with the ν2 bending vibration of water are 2.210 cm−1 and 1.323 cm−1 for H2O–N2 and D2O–N2, respectively, in good agreement with the experimental values of 2.254 cm−1 and 1.266 cm−1. The benchmark tests and comparisons of the predicted spectral properties are carried out between CCSD(T)-F12a and CCSD(T)-F12b approaches.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".