A theoretical investigation of the S<sub>2</sub><sup>+</sup> cation in the gas phase
Bibliographic record
Abstract
The potential energy curves (PECs) of 18 lowest energy Λ-S states of the S2+ cation have been calculated using the complete active space self-consistent field method followed by the internally contracted multireference configuration interaction approach with the Davidson modification. When spin−orbit coupling is computed using the Breit−Pauli Hamiltonian with the cc-pCVTZ basis set, the 18 Λ-S states split into 56 Ω components. To improve the quality of the PECs, core−valence correlation and scalar relativistic corrections are included. All PECs are extrapolated to the complete basis set limit. Based on the PECs obtained by the icMRCI+CV+DK+Q/(CBS-56) calculations, the spectroscopic parameters of 17 Λ-S bound states and 50 Ω bound states are obtained. The transitions (including the Franck−Condon factors and radiative lifetimes) from two low-lying states to the ground state are calculated for several low vibrational levels. Analyses show that the spectroscopic parameters reported here can be expected to be reliably predicted.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 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".