A new six-dimensional potential energy surface for H2–N2O and its adiabatic-hindered-rotor treatment
Bibliographic record
Abstract
A six-dimensional ab initio potential energy surface (PES) for H2-N2O which explicitly includes the symmetric and asymmetric vibrational coordinates Q1 and Q3 of N2O is calculated at the coupled-cluster singles and doubles with noniterative inclusion of connected triple level using an augmented correlation-consistent polarized-valence quadruple-zeta basis set together with midpoint bond functions. Four-dimensional intermolecular PESs are then obtained by fitting the vibrationally averaged interactions energies for υ3(N2O) = 0 and 1 to the Morse∕long-range analytical form. In the fits, fixing the long-range parameters at theoretical values smoothes over the numerical noise in the ab initio points in the long-range region of the potential. Using the adiabatic hindered-rotor approximation, two-dimensional PESs for hydrogen-N2O complexes with different isotopomers of hydrogen are generated by averaging the 4D PES over the rotation of the hydrogen molecule within the complex. The band-origin shifts for the hydrogen-N2O dimers calculated using both the 4D PESs and the angle-averaged 2D PESs are all in good agreement with each other and with the available experimental observations. The predicted infrared transition frequencies for para-H2-N2O and ortho-D2-N2O are also consistent with the observed spectra.
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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".