Coupled‐cluster approach to spontaneous symmetry breaking in molecules: The linear N<sub>3</sub> radical
Bibliographic record
Abstract
Abstract Symmetry‐breaking phenomena that often affect calculation of potentials for the linear ABA species along the antisymmetric‐stretching coordinate are examined for the case of the ground state of the N3 radical using various coupled‐cluster methods and molecular orbitals. The difficulties that are encountered when employing UHF‐type approaches are found to be particularly striking. It is shown that the inconsistencies that arise when relying on a numerical differentiation can be overcome by exploiting the computed potentials in the Schrödinger equation for the nuclear motion. This approach yields reliable values for the vibrational levels even in the presence of singularities that plague the UHF‐based potentials. The variety of the symmetry‐breaking phenomena that occur for these systems, including the notoriously intricate BNB radical, are briefly discussed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 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 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".