Anharmonic analysis of the PFI-ZEKE photoelectron spectrum of CH <sub>2</sub> F <sub>2</sub> from the ionization potential to the onset of fragmentation
Bibliographic record
Abstract
The complete vibrational fine structure of the pulsed-field-ionization zero-kinetic-energy photoelectron spectrum of difluoromethane is analysed in terms of fully coupled anharmonic calculations. Nine-dimensional ab initio potential functions complete up to five-body terms are constructed directly from ab initio calculations using Møller–Plesset and coupled cluster theory together with up to quadruple-ζ basis sets. The onset of dissociation is accompanied by strongly anharmonic vibrational dynamics involving resonant interactions between both symmetric and non-symmetric modes. The detailed analysis leads to a partial revision of earlier interpretations and provides improved theoretical values for the adiabatic ionization potential IP=12.740 eV and for the lowest dissociation limit both within about 1 kJ mol–1 of experimental estimates.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".