Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6
Bibliographic record
Abstract
Our ab initio all-electron fully relativistic Dirac–Fock (DF) and Dirac–Fock–Breit–Gaunt (DFBG) and nonrelativistic (NR) Hartree–Fock (HF) calculations for seaborgium hexacarbonyl Sg(CO)6 predict atomization energies (Ae) of 68.81, 69.28, and 67.69 eV, respectively, at the corresponding optimized octahedral geometry. However, our DF, DFBG, and NR HF calculations for the isomer Sg(OC)6 yield atomization energies of 64.30, 64.77, and 62.62 eV, respectively, at the optimized geometry for this species. The optimized Sg–C and C–O bond distances (in Å) for octahedral Sg(CO)6 using our DF (NR) calculations are 2.15 (2.32) and 1.11 (1.11), respectively. However, the optimized Sg–O and O–C bond distances (in Å) for the isomer octahedral Sg(OC)6 obtained with our DF (NR) calculations are 2.80 (2.73) and 1.10 (1.11), respectively. Our prediction of the greater stability of Sg(CO)6 isomer at both the relativistic (DF and DFBG) and the NR HF levels of theory lends further support to the detection of Sg(CO)6 in the state-of-the-art gas-phase experimental studies of the carbonyl complex of seaborgium reported by Even et al. [Science 345(6203), 1491 (2014)].
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".