A spectroscopic and<i>ab initio</i>study of the hydrogen peroxide–formic acid complex: hindering the internal motion of H<sub>2</sub>O<sub>2</sub>
Bibliographic record
Abstract
The microwave spectrum of the hydrogen-bonded hydrogen peroxide-formic acid complex was measured in the range from 4 to 17 GHz. Assignment of transitions and analyses of the spectrum were supported by ab initio wavefunction and density functional calculations. The detected conformer features a seven-membered hydrogen-bonded ring, in which the H-atom of one hydroxyl group of H2O2 and the O-atom of the other OH group are a hydrogen bond donor and acceptor, respectively, to the carboxyl group of formic acid. The rotational transitions show a tunnelling splitting, which is attributed to a wagging-like motion of the free H-atom of H2O2 from above to below the heavy atom plane of formic acid. Transitions between tunneling states are driven by the change in dipole moment accompanying this motion and were measured and analyzed. Ab initio analyses of the tunneling path reveal an asymmetric potential, which reflects the (transiently) chiral nature of the complex.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| 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".