FAR-INFRARED SYNCHROTRON-BASED SPECTROSCOPY OF PROTON TUNNELLING IN MALONALDEHYDE
Bibliographic record
Abstract
Malonaldehyde (C 3 O 2 H 4 ) is a prototype molecule for the study of intramolecular tunnelling proton transfer.In the case of malonaldehyde, this transfer occurs between the two terminal oxygen atoms in its open-ring structure.Although the ground state tunnelling splitting of 21 cm -1 has been accurately determined from microwave studies a , the splitting has never been obtained with high resolution in any excited vibrational state.The 6 vibrational band was investigated in a diode laser jet experiment b in 2004, but the researchers were not able to identify the (-) parity tunnelling component and so could not determine the splitting.We have collected high-resolution far-IR Fourier transform spectra from a number of fundamental vibrational bands of malonaldehyde at the CLS (Canadian Light Source) synchrotron in Saskatoon, Saskatchewan, exploiting the considerable gain in signal-to-noise ratio at the highest resolution available afforded by the intense and well-collimated beam.We will report on our tunnelling-rotation analysis of the anti-symmetric out-of-plane bend near 384 cm -1 and present its tunnelling splitting value.
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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) | 0.002 | 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 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".