Threshold photoelectron study of naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene
Bibliographic record
Abstract
Threshold photoelectron spectra (TPESs) were obtained for naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene using imaging photoelectron photoion coincidence spectroscopy, from threshold to a photon energy of ∼20 eV. Outer valence Green's function calculations at the OVGF∕cc-pVTZ level of theory were used to assign molecular orbitals to the observed TPES features. There is generally good agreement between the predicted and observed bands. Threshold regions for each molecule exhibit vibrational structure which is readily assigned based on previous PES studies. While the measured adiabatic ionization energies (IE(a)) for naphthalene, anthracene, and pyrene are in good agreement with previous works, new values are reported for the two dihydro species (1,2-dihydronaphthalene, 8.010 ± 0.010 eV and 9,10-dihydroanthracene, 8.335 ± 0.010 eV). A comparison is also made with the G3∕∕B3LYP composite method, which consistently overestimates the IE values by 0.06-0.09 eV. The double ionization energies for anthracene and pyrene have been measured to be 19.3 ± 0.2 and 19.8 ± 0.2 eV, respectively.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".