Exchange-Coulomb potential energy surfaces and related physical properties for Ne-N <sub>2</sub>
Bibliographic record
Abstract
An exchange-Coulomb (XC) potential energy model is developed for the Ne-N2 interaction. The construction of this new potential energy surface is based on recent results for the Heitler-London interaction energy, the long range dispersion energies, and the microwave spectra of the dimer. The adjustable parameters in the final XC1 potential energy surface have been determined by fitting the frequencies of three representative lines of the microwave spectrum for the two isotopomers 20Ne-14N2 and 20Ne-15N2 while simultaneously maintaining agreement with the experimental second virial coefficient data obtained with the initial (unadjusted XC0 potential. With no further adjustment of parameters, the final XC potential reproduces, within 0.005%, the frequencies of the 34 microwave transitions studied experimentally for four isotopomers of Ne-N2. Excellent agreement with experiment is obtained also for the binary diffusion, the interaction viscosity, and the mixture viscosity (for all compositions) coefficients for all temperatures. Agreement with experiment for the relaxation cross-sections associated with viscomagnetic effects, and with the pressure broadening of depolarized Rayleigh light scattering, is very good given the level of computation used for the calculations and the accuracy with which some of these cross-sections currently can be determined from experimental data. Comparisons are made with predictions calculated from the three best literature potential energy surfaces or Ne-N2. The final XC1 potential energy surface is overall the most reliable potential energy for this van der Waals complex to date. The flexibility still inherent in this potential can be exploited, if required, in future studies of the Ne-N2 system.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.005 | 0.001 |
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".