Negative ion photoelectron spectra simulation of V3O from a density functional study
Bibliographic record
Abstract
A density functional study of neutral and anionic vanadium trimer monoxides is presented. The calculations were of all-electron type employing a newly developed basis set for the vanadium atom. Different isomers of V3O and V3O− were studied in order to determine the ground state structures. For both systems a planar C2v structure with an edge-bonded oxygen atom was found as the ground state. Equilibrium structure parameters of ground states as well as low-lying excited states, harmonic frequencies, the adiabatic electron affinity, and Kohn–Sham orbital diagrams are reported. The experimental negative ion photoelectron spectra of V3O was simulated by calculating multidimensional Franck–Condon factors, using the geometries and harmonic frequencies of the calculated ground states of V3O− and V3O. The good agreement between the experimental and the theoretical spectra allows the determination of the ground state structure of V3O and V3O−. This represents the first work in which a simulation of a vibrationally resolved negative ion photoelectron spectra of a transition metal oxide is presented.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".