Comparing electron-sping-tensor results of first-row radicals with those of higher rows
Bibliographic record
Abstract
The electron-spin Δg values of radicals from the first and second row with 9–15 valence electrons (VE) were calculated using second-order perturbation theory and a Breit–Pauli Hamiltonian, in conjunction with multireference configuration interaction (MRCI) wave functions. The radicals studied include CO+, SiO+, BO, AlO, BeF, MgF, and CaF, with 9 valence electrons; M+O and M+S (M = Li, Na), with 13 VEs; and F, Cl, and FCl−, with 15 VEs. Our method works well for first- and second-row systems. Comparing with experimental results for 9 and 15 VE radicals trapped in rare-gas matrices, Δg⊥ components (usually large) are described within 10%, whereas most calculated Δg‖ values (usually small) are much smaller than the experimental ones. The Δg⊥ values of the mixed first–second row systems SiO+ and AlO, due to a mutual cancellation of the contributions from the lowest two 2Π states, are relatively small (≈ −2500 ppm). Also, reliable g shifts for SiO+ and AlO can only be calculated using natural orbitals, as the molecular orbital treatment gives incorrect ground-state spin-density distributions. Difficulties previously found by a density functional theory/gauge including atomic orbitals (DFT/GIAO) study on the g shifts of AlO are thus most probably caused by the use of inacurrate spin densities rather than the possible failure of the perturbation expansion truncated at second order. For the π radicals MO2 and MS2, Δg‖ is very large due to the coupling of two close-lying states having similar spin-density distributions. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 324–335, 2000
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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".