Ab initio study on the spectroscopic and radiative properties of lithium monocarbide
Bibliographic record
Abstract
High-level electronic structure calculations were conducted for LiC molecule and compared to other theoretical results. The potential energy curves (PECs) for the 18 states originating from the first three dissociation channels of LiC molecule were calculated by the internally contracted multireference configuration interaction method. The spectral constants and vibrational energy levels are reported. The transition properties for the a2Π, b2Δ, c2Σ−, d2Σ+, and 22Π states are discussed. In addition, the spin-orbit coupling effects were taken into account in the electronic transition d2Σ+–a2Π. The b2Δ and c2Σ− states had radiative lifetimes of approximately 0.03–16.83 and 0.86–8.06 ms, respectively. The d2Σ+ and 22Π states had radiative lifetimes of approximately 1.94–64.83 and 0.31–16.59 µs, respectively. Between these transitions, the emissions from the d2Σ+–a2Π, 22Π–c2Σ−, 22Π–b2Δ, and 22Π–a2Π systems were strongest, while the emissions from the c2Σ−–a2Π, b2Δ–a2Π, and 22Π–d2Σ+ systems were weaker. The d2Σ+ 1/2 state had radiative lifetimes of approximately 3.75–29.81 µs. Among the spontaneous emissions of the transitions generated by the d2Σ+ 1/2 state, the emissions from the d2Σ+ 1/2–a2Π1/2 and d2Σ+ 1/2–a2Π3/2 systems were relatively strong and easily observed experimentally. The radiative lifetime variation law with the rotational quantum number for the d2Σ+ 1/2 state at rotational quantum number J ≤ 70 and vibrational quantum number ν ≤ 15 is also presented in this paper. In addition, almost all the strong emissions of the transitions were distributed in the infrared region. It is expected that the results of this study will serve as a helpful reference for future experimental and theoretical studies.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| 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".