V 3 : Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum
Bibliographic record
Abstract
Density functional calculations of neutral and cationic vanadium trimers are presented. The all-electron calculations employed a gradient-corrected exchange-correlation functional and a newly developed vanadium basis set optimized for gradient-corrected density functional calculations. For both neutral and charged systems, different isomers were studied in order to determine the lowest energy structures. A vibrational analysis was performed in order to characterize these isomers. We found an equilateral triangle A1′2 ground state for V3 and an equilateral triangle A2′3 ground state for V3+. The experimental pulsed-field ionization zero-electron-kinetic energy spectrum was simulated by calculating multidimensional Franck–Condon factors, using the geometries and harmonic frequencies of the calculated minima of V3 and V3+. The excellent agreement between the experimental and theoretical spectra allows the unequivocal determination of the ground state structure of V3. This work provides a final answer to the controversy in the literature about the ground state structure of V3 and yields deeper insight into the electronic structure of the neutral and cationic systems.
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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".