<i>Ab initio</i>study of the electron-spin magnetic moments (<i>g</i>-factors) of C2−, CSi−, Si2−, LiC2, NaC2, and LiSi2
Bibliographic record
Abstract
The electron-spin g-shifts of the title radicals are calculated using second-order perturbation theory, a Breit–Pauli Hamiltonian, and multireference configuration interaction (MRCI) wave functions. The isotropic 〈Δg〉 values (Δg=g−ge) are −830 for C2−(X2Σg+),−6515 for CSi−(X2Σ+), and −7595 for Si2−(12Σg+), in ppm, with ppm=10−6. For the X1A1 ground states of LiC2, NaC2, and LiSi2, they are −315, −290, and −7770 ppm, respectively. Experimental 〈Δg〉 values in Ar matrices, 3900 ppm for LiC2 and 3535 ppm for NaC2, do not agree with calculated results. However, those predicted for the π-type 12B1 excited state of LiC2 and NaC2 (3415 and 3635 ppm, with large parallel components of 9185 ppm for LiC2, and 10 350 ppm for NaC2) are in good agreement with the measured data. Thus, it appears that LiC2 and NaC2 were experimentally prepared, and their ESR spectra measured, in their lowest excited state 12B1. For the 12B1 state of LiSi2, 〈Δg〉 is about 9820 ppm. The latter value is mainly determined by a large g∥-shift of about 28 000 ppm.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".