<i>Ab initio</i> study of the role of vibronic coupling in the ultraviolet valence/Rydberg spectrum of formaldehyde: Handling of vibronic interaction between three electronic states
Bibliographic record
Abstract
Two ab initio approaches are developed to handle the vibronic coupling between three molecular electronic states. Both of them are based on representation of the vibronic Hamiltonian and wave functions by Fourier series in the internal coordinate in question. The first approach employs adiabatic potential surfaces, and the second one their diabatic counterparts. Transformation of adiabatic potential curves into their diabatic counterparts is carried out employing the relationship between corresponding electric transition moments. Both approaches are applied to calculate the vibronic structure of the formaldehyde spectrum in the energy region between 8 and 9.5 eV. The structure of this spectrum is determined by presence and mutual interaction along the C–O stretching coordinate of a valence-type state [1(π,π*)] and several species of Rydberg character.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".