Dipole moment surfaces and the mid- and far-IR spectra of N2-Ar
Bibliographic record
Abstract
An improved theoretical long-range dispersion plus induction dipole moment surface for N2-Ar is presented, and detailed numerical simulations are used to test its predictions against experimental far-IR and mid-IR spectra using two previously-reported potential energy surfaces. As was found in earlier work on the mid-IR spectrum using a pure induction dipole surface, the MMSVmod potential of Jäger et al. [J. Chem. Soc. Faraday Discuss. 97, 105 (1994)] yields distinctly better agreement with both experiments than does the XC-3 potential of Dham et al. [J. Chem. Phys. 103, 8477 (1995)]. However, the new dipole surface yields slightly poorer agreement with certain features of the experimental mid-IR and far-IR spectra, which suggests that the existing theoretical values and derivatives with respect to the bond length of some of the permanent moment and (hyper)polarizability properties of N2 need improvement.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| 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".