On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra
Bibliographic record
Abstract
The far-infrared spectra of the aromatic hydrocarbons tetracene and pentacene have been calculated using a perturbational-variational method coupled with potential truncation. This shortening of the potential enabled accurate vibration calculations for these large molecules and their respective dimers. Thus, it was possible to identify all IR bands obtained experimentally in the far-IR range by Michaelian et al., as well as to differentiate bands resulting from intermolecular and intramolecular modes of vibration separately, and combined intermolecular + intramolecular vibration modes. Far-IR spectra for smaller acene family members, naphthalene and anthracene, were also computed, and trends in intermolecular vibrations, for the acene family as a whole, were identified. The results obtained illustrate the quality and the detail of the insights realized by interrogating experimental spectra using high-precision, unscaled quantum mechanics computational approaches, and provide a benchmark for future work targeting identification of dominant molecular motifs and intermolecular association phenomena arising in ill-defined hydrocarbons including asphaltenes based on IR and Raman spectral decomposition.
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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) | 0.001 | 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 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".