Accurate calculations on 20 Λ–S states of the BP radical: potential energy curves, spectroscopic parameters, and electronic transition properties
Bibliographic record
Abstract
The potential energy curves of 20 Λ–S states of BP yeilded from the first two dissociation limits B(2Pu) + P(4Su) and B(2Pu) + P(2Du) have been calculated by the internally contracted multireference configuration interaction approach with the Davidson correction. Especially the core–valence correlation and scalar relativistic corrections are included in the present work. Potential energy curves are also extrapolated to the complete basis set limit. According to the potential energy curves, the spectroscopic parameters are determined and compared with those available in the literature. The convergent behavior of the present calculations is discussed with respect to the basis set and level of theory. Of the 20 states, the 23∑– and 33∑– states have the avoided crossings, which are very weakly bound ones, the 21∑–, and the 13Δ and 23Δ states possess a double well. Subsequently, the transition dipole moments, Franck–Condon factors, and radiative times of the transitions 31Π–b1Π, 23Δ–X3Π, 23∑––A3∑–, 33∑––A3∑–, and 15∑––15Π are calculated.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| 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) | 0.004 | 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".