Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
This study reports the first vibrational circular dichroism (VCD) spectra of propylene oxide isolated in an argon matrix. The narrow bandwidth achieved, in addition to the rich VCD features, allows a thorough analysis of the spectra and detailed comparison with the calculated harmonic and anharmonic IR and VCD spectra. Several bands in the fingerprint region are identified as nonfundamental modes based on the harmonic calculation, and three of them feature significant VCD intensity. Anharmonic VCD intensity calculations were carried out using a newly developed methodology based on the second-order level of vibrational perturbation theory. All new bands observed can be undoubtedly assigned to combination or overtone modes except the band at 1486.4 cm –1, which is tentatively identified to contain contributions from an overtone and a combination mode. The study also reveals that the current theoretical approach for anharmonic contributions to VCD spectra needs to be further improved when there is an accidental resonance involved.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 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 it