Investigations on the local structure and the EPR parameters for the tetragonal Cu<sup>2+</sup> center in ZnSeF<sub>6</sub>·6H<sub>2</sub>O crystal
Bibliographic record
Abstract
The electron paramagnetic resonance (EPR) parameters (g factors g ∥ , g ⊥ and hyperfine structure constants A ∥ , A ⊥ ) and the local structure of the tetragonal Cu 2+ center in trigonal ZnSeF 6 ·6H 2 O crystal are theoretically investigated from the perturbation formulas of these parameters for a 3d 9 ion in tetragonally elongated octahedra. In the calculated formulas, the contributions to the EPR parameters from ligand orbital and spin–orbit coupling are included on the basis of the cluster approach in view of moderate covalency of the studied systems, the required crystal-field parameters are estimated from the superposition model, which enables correlation of the crystal-field parameters and hence the EPR parameters with the tetragonal distortion of the studied [Cu(H 2 O) 6 ] 2+ cluster. According to the calculations, the ligand octahedra around Cu 2+ are suggested to suffer relative elongation τ (≈ 0.085 Å) along the [001] (or C 4 ) axis for the tetragonal Cu 2+ centers in ZnSeF 6 ·6H 2 O crystal, due to the Jahn–Teller effect. The results are discussed.
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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 | 0.000 | 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 | 0.001 |
| 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".