Dipole Oscillator Strength Distributions and Properties for Methanol, Ethanol and Propan-1-ol and Related Dispersion Energies
Bibliographic record
Abstract
Recommended isotropic dipole oscillator strength distributions (DOSDs) have been constructed for the methanol and ethanol molecules through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength (DOS) data; the DOS data employed are recent experimental results not available at the time of the original constrained DOSD analysis of these molecules. The constraints are furnished by molar refractivity data and the Thomas-Reiche-Kuhn sum rule. The DOSDs are used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for the molecules. Pseudo-DOSDs for these molecules, and for propan-1-ol based on an earlier constrained DOSD analysis for this molecule, are also presented. They are used to obtain reliable results for the isotropic dipole-dipole dispersion energy coefficients C6, for the interactions of the alcohols with each other and with 36 other species, and the triple-dipole dispersion energy coefficients C9for interactions involving any triple of molecules involving methanol, ethanol and propan-1-ol.
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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 | 0.001 | 0.001 |
| 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) | 0.004 | 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".