<i>Ab initio</i> all-electron fully relativistic Dirac–Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide
Bibliographic record
Abstract
Gargantuan ab initio all-electron fully relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock (HF) limit self-consistent field (SCF) molecular calculations are reported for SgBr6 at various Sg–Br bond distances assuming an octahedral geometry. Our fully relativistic Dirac–Fock and nonrelativistic HF calculations predict for SgBr6 bond distance of 2.52 and 2.59 Å, respectively. Both our DF and NR HF SCF calculations predict the ground state of SgBr6 to be bound, with the predicted atomization energy of 18.75 and 11.53 eV, respectively. A relativistic Dirac–Fock wave function predicts for SgBr6∼63% larger atomization energy than the corresponding NR HF calculation. The vertical ionization potential of SgBr6 calculated with our DF and HF wave functions is almost the same, viz., 10.60 and 10.78 eV, respectively. This is due to the fact that the HOMO consists entirely of the combination of the 4p AOs of the six Br ligands, for which relativistic effects are nominal. However, the vertical electron affinity calculated with our HF and DF wave function for SgBr6 is 5.35 and 3.80 eV, respectively. The calculated HF HOMO–LUMO gap of 7.74 eV is in fairly close agreement with that of 8.91 eV obtained from the corresponding DF relativistic MOs for SgBr6. These results can be understood in terms of the nature of the HOMOs and LUMOs calculated in our HF and DF calculations for SgBr6. Mulliken population analysis of our relativistic DF and HF wave functions yields a charge of 1.26 and 0.70, respectively on Sg in SgBr6; our DF wave function predicts SgBr6 to be more ionic (and less volatile) than that by the corresponding HF wave function. Our prediction of the bond dissociation energy of 44 and 72 kcal mol−1 with our NR HF and relativistic DF wave functions, respectively for SgBr6 is a first for a species of a superheavy transactinide element, as is our prediction of a positive electron affinity for SgBr6 with both our HF and DF wave functions.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".