Dipole Moment and Electronic Structure Calculations of the Electronic States of the molecular ion SiN+
Bibliographic record
Abstract
A theoretical investigation of the lowest electronic states of the molecular ion SiN+ has been performed via Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction MRCI+Q (single and double excitations with Davidson correction) calculations. The potential energy curves of the low-lying 37 electronic states in the representation 2s+1Λ(+/-), up to 140000 cm-1 , have been investigated. The permanent dipole moment, the harmonic frequency ωe, the equilibrium internuclear distance Re, the rotational constants Be and the electronic energy with respect to the ground state Te have been calculated for these electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. The permanent dipole moment, of the investigated 37 electronic states, have been calculated in the present work for the first time along with the investigation of nine new electronic states that have not been observed yet.
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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 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| 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) | 0.017 | 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".