Electronic Structure and Dipole Moment Calculations of the Electronic States of the Molecule BeCl
Bibliographic record
Abstract
The electronic structure of the molecule BeCl have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction MRCI+Q (singly and doubly excitation with Davidson corrections). The potential energy curves, in terms of the internuclear distance R, have been calculated for 13 doublet and 14 quartet electronic states in the representation 2s+1Λ(+/-) of the molecule BeCl. The internuclear distance at equilibrium Re, the electronic energy with respect to the ground state Te, the harmonic frequency we, the rotational constants Be and the permanent dipole moment have been calculated for the bound electronic states. The Franck-Condon factor is calculated for the electronic transition between the two electronic states X2S+-(1)2P. Since there is limited data are published in literature, twenty-two new electronic states have been investigated here for the first time for the molecule BeCl. The comparison between our calculated values and those available in the literature shows a very good good agreement.
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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 | 0.000 |
| 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) | 0.009 | 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".