Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaBr Molecule
Bibliographic record
Abstract
Sixteen doublet and nine quartet potential energy curves of the low-lying electronic states, in the 2s+1L(±) representation of the molecule CaBr, have been investigated via the Multireference Con?guration Interaction method (MRCI) and second-order Multireference Perturbation Theory (RPST2). The harmonic vibrational frequency we, the internuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment at the internuclear distance at equilibrium m have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated for the studied electronic states. By comparing the values of the investigated data to the theoretical and experimental results available in the literature shows a good agreement. For the first time 15 new electronic states have been studied theoretically in the present work.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 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) | 0.009 | 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".