Geometries, Electronic <i>g</i>-tensor Elements, Hyperfine Coupling Constants, and Vertical Excitation Energies for Small Gallium Arsenide Doublet Radicals, Ga<i><sub>x</sub></i>As<i><sub>y</sub></i> (<i>x</i> + <i>y</i> = 3, 5)
Bibliographic record
Abstract
Geometries of the gallium arsenide doublet radicals GaAs 2, Ga 2 As, Ga 2 As 3, Ga 3 As 2, GaAs 4, and Ga 4 As were optimized by the B3LYP/6-311+G(2df) method and compared with literature values. For the global minimum, as well as for isomers lying up to 0.2 eV higher, hyperfine coupling constants (HFCC) and electron-spin g -tensors were calculated. For HFCCs the B3LYP/6-311+G(2df) method was used, whereas for g -tensors second-order perturbation calculations with multireference configuration interaction wave functions and a valence triple-ζ basis set with polarization functions (TZVP) were performed. Generally, due to the low s-spin and high p-spin densities, A iso values are small, and A dip 's large. The g -shifts (Δ g = g − g e ) are on the order of 100 000 ppm, caused by large spin−orbit couplings and low excitation energies. For the experimentally known Ga 2 As 3, values calculated for the D 3 h structure are ( A 's in MHz, Δ g 's in ppm) A iso ( 69 Ga) = 1325 (1524); A iso ( 75 As) = −23 (65); A dip ( 69 Ga) = 65 (87); A dip ( 75 As) = 36 (0); Δ g ⊥ = −73 410 (−82 300); and Δ g ∥ = 6460 (0), with magnetic parameters derived from the experimental values in parentheses. Mulliken spin densities are shown to be a good measure of A dip values. Vertical excitation energies, as obtained from the g -tensor calculations, are also tabulated.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.010 | 0.001 |
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".