Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH<sup>+</sup>: structure, spectroscopy, and dipole moments
Bibliographic record
Abstract
Ab initio investigation has been performed for the strontium hydride cation SrH + using a standard quantum chemistry approach. It is based on the pseudopotentials for atomic core representations, Gaussian basis sets, as well as with full configuration interaction calculations. A diabatisation procedure based on the effective hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy. Adiabatic and quasi-diabatic potential energy curves and their spectroscopic parameters for the ground and many excited electronic states of 1,3 Σ + , 1,3 Π, and 1,3 Δ symmetries have been determined. Their predicted accuracy is discussed by comparing our well depths and equilibrium positions with the available experimental and theoretical results. Moreover, we localized and analyzed numerous avoided crossings between the electronic states of 1,3 Σ + and 1,3 Π symmetries. The correction of the electron affinity of the H atom is also considered, for the 1–10 1 Σ + electronic states, to improve the accuracy of the adiabatic potential energies of these states. In addition, we calculated the dipole moments, for a wide range of internuclear distances in both diabatic and quasi-diabatic representations. The adiabatic permanent dipole moments for the 10 1 Σ + electronic states revealed ionic characters related to electron transfer and yields both SrH (+) and Sr (+) H arrangements. The transition dipole moments between neighbor electronic states revealed many peaks around the avoided crossing positions.
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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".