<i>Ab initio</i>all-electron fully relativistic Dirac—Fock self-consistent field calculations for UCI<sub>6</sub>
Bibliographic record
Abstract
Ab initio all-electron fully relativistic Dirac-Fock and non-relativistic Hartree-Fock self-consistent field (SCF) calculations are reported at four UCl bond distances, assuming octahedral UCl6. The results are fitted to a polynomial, obtaining thereby the optimized values of the bond distance and the corresponding total electronic energy for the UCl6. The nonrelativistic Hartree-Fock (HF) and Dirac-Fock (DF) SCF calculations predict UCl6 to be bound, with a predicted dissociation (atomization) energy D e of 11.88 eV and 17.89 eV, respectively. Relativistic effects lead to ~51% increment in the predicted atomization energy of UCl6. The UCl bond lengths predicted for UCl6 with the relativistic DF and non-relativistic HF wave-functions are 2.46 Å and 2.58 Å, respectively. Complete neglect in the SCF step of the two-electron [SS|SS] integrals involving the small components of the spinors (NOSS) in the DF SCF calculation for UCl6 predicts a D e of 18.25 eV and essentially the same bond length (2.48 Å) as that predicted with the full SCF procedure. Thus the small components contribute an antibinding relativistic effect of ~0.4 eV to the D e of UCl6 and have a negligible effect on the bond length. The calculations show that relativistic effects are significant for the bonding and the dissociation (atomization) energy of UCl6, and that these may be treated accurately using Dirac's fully relativistic equation for an electron.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.011 | 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".