Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method
Bibliographic record
Abstract
Careful spin-orbit multireference studies were carried out for the late p-block elements Tl, Pb, Bi, Po, At, and Rn and their hydrides using the model core potentials developed in the present work. The model core potentials were designed to treat the scalar-relativistic and spin-orbit coupling effects at the Douglas-Kroll level. The variational stability of the spin-orbit coupling operator was discussed in terms of the relativistic kinematic operators and depicted graphically. A detailed analysis of the spin-orbit multireference dissociation curves of the 6p element hydrides as well as of their atomic spectra allowed to establish the accuracy of the model core potentials with respect to all-electron calculations to be within several mA for r(e), meV (ceV) for D(e) at the correlation level of configuration interaction (multireference perturbation theory), 30 cm(-1) for omega(e), and about 350 cm(-1) for the low-lying atomic and molecular term and level energies. These values are expected to be the maximum error limits for the model core potentials of all the np-block elements (n=2-6). Furthermore, a good agreement with experiment requires that many terms be coupled in the spin-orbit coupling calculations. A timing study of Tl and TlH computations indicates that the model core potentials lead to 20-fold (6-fold) speedup at the level of configuration interaction (multireference perturbation theory) calculations.
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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 | 0.001 | 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 | 0.001 |
| 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".