Accurate spectroscopic calculations on the X<sup>2</sup>Σ <sup>+</sup>, A<sup>2</sup>Π, and 2<sup>2</sup>Σ <sup>+</sup> electronic states of the BeAr<sup>+</sup> cation including spin-orbit coupling
Bibliographic record
Abstract
The complete active space self-consistent field/internally contracted multireference configuration interaction calculations with the correlation-consistent basis sets have been made to characterize all of the states of BeAr+ cation, which are attributed to the first two dissociation channels. The effect on the potential energy curves by Davidson correction, core-valence correlation, and scalar relativistic corrections is included. The spin-orbit coupling effect is taken into account by the state interaction method with the Breit–Pauli Hamiltonian. Our calculations can provide some useful guidelines for the future experimental work of band system 22[Formula: see text]+1/2-X2[Formula: see text]+1/2. For the first time, the transition properties including Franck−Condon factors and transition dipole moments have been derived for all of the Ω states. Some transition probabilities and radiative lifetimes have been estimated.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.013 | 0.001 |
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".