Structure and electronic properties of the doubly charged diatomic dications Be<i>X</i><sup>2+</sup> (<i>X</i> = Na, K)
Bibliographic record
Abstract
The structural and electronic properties of the doubly charged diatomic dications BeX 2+ (X = Na, K) have been systematically investigated. The ab initio calculations method is based on the use of non-empirical pseudopotentials for the Be 2+ , Na + , and K + cores, Gaussian basis sets, and parameterized l-dependent polarization potentials. The potential energy curves and their spectroscopic properties for the low-lying electronic states of 2 Σ + , 2 Π, and 2 Δ symmetries have been determined for the species BeNa 2+ and BeK 2+ for the first time. Results show, for each diatomic dication, that the ground and the first excited electronic states are repulsive. For both systems, for which no experimental and theoretical data are available, we discuss our results by comparing their potential energies with similar systems. Numerous avoided crossings between electronic states of 2 Σ + and 2 Π symmetries have been localized and analyzed. Their existence is related to the interaction between the electronic states and to the charge transfer process between the two ionic structures Be (2+) X and Be (+) X (+) . Furthermore, the transition dipole functions from the ground state to the 2-10 2 Σ + and between neighbor electronic states of 2 Σ + symmetry, revealed many abrupt changes, which are localized at particular distances corresponding to the positions of the avoided crossings.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".