Natural Spinors Reveal How the Spin–Orbit Coupling Affects the Jahn–Teller Distortions in the Hexafluorotungstate(V) Anion
Bibliographic record
Abstract
We investigate the Jahn-Teller distortions in the hexafluorotungstate(V) anion (WF6(-)) by applying the recently developed concept of natural spinors (spin-orbitals) and show that they are a very powerful tool providing simple and clear pictorial explanation for the spin-orbit effect in determining the structure of the anion. The calculations are performed at the levels of spin-orbit configuration interaction and multiconfigurational quasi-degenerate perturbation theory. The hexafluorotungstate(V) anion represents a very rare example of spin-orbit coupling enhancing the Jahn-Teller distortion, and the natural spinor analysis gives a clear interpretation of this enhancement. Advantages of using the natural spinors are explored and explained in detail in this case study.
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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 | 0.001 | 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 | 0.001 |
| 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".