Theoretical study of low-lying electronic states spectra and transition properties of BeS molecule
Bibliographic record
Abstract
There are only limited theoretical results published on the transition properties of the X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ−, E1Δ, a3Π, b3Σ+, and c3Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. Therefore, we derived these transition properties in this study. The potential energy curves of X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ−, E1Δ, a3Π, b3Σ+, c3Δ, d3Σ−, and e3Σ− states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field method, followed by the internally contracted multireference configuration interaction method. For the accurate computation of the transition properties, scalar relativistic corrections and core–valence correlation were considered. The radiative lifetimes were approximately 10−6 s for the A1Π and b3Σ+ states, 10−7 s for the E1Δ state, 10−7–10−8 s for the C1Δ and D1Σ− states, and 10−8 s for the B1Σ+, c3Δ, and e3Σ− states. The transition properties of the seven Ω states generated by the X1Σ+, A1Π, B1Σ+, and a3Π electronic states, including several electric dipole-forbidden transitions were researched. In particular, the B1Σ+ 0+–X1Σ+ 0+, B1Σ+ 0+–A1Π1, and A1Π1–X1Σ+ 0+ systems have strong transitions. In this paper, the radiative lifetimes of A1Π1, B1Σ+ 0+, a3Π0−, a3Π0+, and a3Π1 electronic states were also computed. For the A1Π1, B1Σ+ 0+, and a3Π1 states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 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 | 0.001 | 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".