Variations in the torsion-vibration energy structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CH</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mi mathvariant="normal">OH</mml:mi></mml:math>from fundamental, overtone, and combination bands of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>7</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>11</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CH</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>rocking and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">CO</mml:mi></mml:math>stretching modes
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Bibliographic record
Abstract
Torsion-vibration energy structures deduced from the ${\ensuremath{\nu}}_{7}$ ${(A}^{\ensuremath{'}}$ ${\mathrm{CH}}_{3}$ in-plane rocking mode), ${\ensuremath{\nu}}_{8}$ ${(A}^{\ensuremath{'}}$ CO stretching mode), ${\ensuremath{\nu}}_{11}$ ${(A}^{\ensuremath{''}}$ ${\mathrm{CH}}_{3}$ out-of-plane rocking mode), $2{\ensuremath{\nu}}_{7},$ $2{\ensuremath{\nu}}_{8},$ ${\ensuremath{\nu}}_{7}+{\ensuremath{\nu}}_{8},$ and ${\ensuremath{\nu}}_{8}+{\ensuremath{\nu}}_{11}$ fundamental, overtone, and combination bands of ${\mathrm{CH}}_{3}\mathrm{OH}$ are compared and contrasted to that of the ground vibrational state. The $2{\ensuremath{\nu}}_{7}$ in-plane ${\mathrm{CH}}_{3}$-rocking overtone and the ${\ensuremath{\nu}}_{8}+{\ensuremath{\nu}}_{11}$ CO-stretching and out-of-plane rocking combination bands are identified in the high-resolution Fourier transform spectrum, and point to systematic trends in the excited-state torsional behavior for methanol. Torsion-vibration substate origins have been determined for the eight modes considered, and fitted to a five-parameter Fourier model to characterize the energy patterns. Excitation of the ${\ensuremath{\nu}}_{8}$ mode has little influence on the torsional structure, but the A-E torsional energy splittings are sharply reduced with excitation of ${\ensuremath{\nu}}_{7}$ and inverted with excitation of ${\ensuremath{\nu}}_{11}.$ These changes are examined from the perspective of a recent torsion-vibration interaction model for states of degenerate E vibrational parentage [J. T. Hougen, J. Mol. Spectrosc. 207, 60 (2001)]; the $K=0$ substate energy pattern for ${\ensuremath{\nu}}_{7}$ and ${\ensuremath{\nu}}_{11}$ supports Hougen's model but with some differences in detail. The values of the K-scaling parameter \ensuremath{\rho} determining the periodicity of the torsional energies appear to vary almost linearly with the number of quanta of vibrational excitation. The changes are suggestive of substantial zero-point effects on the axial moments of inertia, with implications for the structural determination of the ${\mathrm{CH}}_{3}$ methyl top.
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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 | 0.010 | 0.011 |
| Meta-epidemiology (narrow) | 0.006 | 0.012 |
| Meta-epidemiology (broad) | 0.002 | 0.012 |
| Bibliometrics | 0.004 | 0.008 |
| Science and technology studies | 0.010 | 0.011 |
| Scholarly communication | 0.010 | 0.010 |
| Open science | 0.014 | 0.013 |
| Research integrity | 0.015 | 0.012 |
| Insufficient payload (model declined to judge) | 0.767 | 0.007 |
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