Using the centre-of-mass of localized electron pairs to quantify electronegativity
Bibliographic record
Abstract
Localized electron pair densities are explored with the purpose of developing a relationship between properties of the electron pair centre-of-mass and atomic electronegativities. These electron pair centre-of-mass densities are determined for the localized molecular orbital representing the A–H bond in a compound AHn (where n = 1–4) for each of the first and second row atoms with available valence sites. By analyzing the topography of these densities, we observe the migration of the electron pair as the electronegativity of atom A changes. We demonstrate strong linear correlations between features of these centre-of-mass densities and various empirically based electronegativity scales, all of which are defined in significantly different ways. Based on strong agreement with past electronegativity scales, we propose the use of localized electron pair centre-of-mass densities as a simple and intuitive theoretical model for electronegativity. We have presented our own electronegativity scale, employing Pauling units as is common amongst many existing scales.
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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 | 0.001 | 0.003 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.002 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".