Dramatic relativistic effects in atomization energy and volatility of the superheavy Hassium tetroxide and OsO4
Bibliographic record
Abstract
Ab initio all-electron relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock (HF) self-consistent field (SCF) molecular calculations are reported for the tetrahedral superheavy hassium tetroxide (HsO4) and its lighter congener OsO4 at various M–O (M=Hs,Os) bond lengths. Our relativistic DF and NR HF wave functions predict the ground state of the tetrahedral HsO4 and OsO4 to be bound and the predicted relativistic (nonrelativistic) atomization energy (Ae) for HsO4 and OsO4 is 15.35 (6.83) and 10.32 (5.59) eV, respectively. Relativistic effects lead to dramatic increase of ∼225% and 185% in the predicted Ae of HsO4 and OsO4, respectively. Mulliken population analysis of our relativistic DF (NR HF) wave functions for the HsO4 and OsO4 yields a charge on Hs of +1.06 (+1.14) and Os of +0.88 (+1.94), respectively. Our DF SCF wave function, in contrast to our NR HF wave function, predicts HsO4 to be more ionic, i.e., less volatile than OsO4 and our prediction is in agreement with the recent experimental work for the superheavy element hassium (http://enews.lbl.gov/Science-Articles/Archive/108-chemistry.html, dated 4 June 2001).
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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 | 0.000 |
| Science and technology studies | 0.000 | 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) | 0.001 | 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".