A conformational study of the S1(n,π*) excited state of formic acid
Bibliographic record
Abstract
Recent high resolution data from the vibronic bands in the S1←S0 electronic transition in HCOOH were combined with UMP2 ab initio calculations to establish the torsion-wagging potential energy surface over θ=±90° for the torsional coordinate and α=±60° for the wagging angle for the S1 electronic state. The separations between the c- and a/b-type band origins were used to establish a global maximum of 5275 cm−1 for the torsion-wagging potential function. The stability of the structural conformers in the S1 state was obtained from the vibrational intervals in the OH torsional progression that were fitted to the levels calculated from a two dimensional torsion-wagging vibrational model. The fitted potential surface revealed a pair of stable conformers with minima at θ=+68.08, α=+57.51 and θ=−68.08, α=−57.51 deg. A second pair of conformers with minima at θ=−48.50, α=+44.77 or θ=+48.50, α=−44.77 deg was found to be 1207 cm−1 less stable and to be separated by a torsional saddle point of 1270 cm−1 from the more stable conformers.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".