Accurate theoretical study on the ground and first-excited states of Na<sub>2</sub>: potential energy curves, spectroscopic parameters, and vibrational energy levels
Bibliographic record
Abstract
Potential energy curves (PECs) for the ground and first-excited electronic states of Na2 are obtained by fitting the ab initio energies calculated at the MRCI(Q)/aug-cc-pVXZ (X = T, Q, 5) level of theory, which are subsequently extrapolated to the complete basis set limit. The relativistic effect and core–valence correlation are also considered. The PECs are accurate at both short and long internuclear distances with the root-mean-squared deviations being 0.72 cm−1 for Na2 [Formula: see text] and 0.36 cm−1 for Na2 [Formula: see text]. Utilizing the obtained PECs, we calculate the spectroscopic parameters, vibrational energy levels, classical turning points, inertial rotation, and centrifugal distortion constants, which are in good agreement with other theoretical and experimental 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 | 0.002 |
| 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) | 0.005 | 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".