Table 1.
A−E splitted transitions observed in the jet-cooled spectrum of methoxyacetaldehyde and the spectroscopic parameters obtained from their analysis.
| Rotational transition |
A-symmetry |
E-symmetry |
Parameterd | Value | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| J′ | K′a | K′c | J″ | K″a | K″c | νobsa MHz | uνobsb MHz | νobs−νcalcc MHz | νobs MHz | uνobs MHz | νobs−νcalc MHz | ||
| 3 | 1 | 3 | 4 | 0 | 4 | 7976.421 | 0.010 | 0.003 | 7975.949 | 0.010 | 0.002 | A/MHz | 28475.3075 (91)e |
| 2 | 1 | 2 | 3 | 0 | 3 | 12620.309 | 0.010 | –0.012 | 12619.842 | 0.010 | –0.003 | B/MHz | 2296.4338 (22) |
| 1 | 1 | 1 | 2 | 0 | 2 | 17211.683 | 0.010 | 0.008 | 17211.179 | 0.010 | 0.000 | C/MHz | 2187.5328 (32) |
| 3 | 2 | 2 | 2 | 2 | 1 | 13451.894 | 0.010 | –0.007 | …f | … | … | V3/cm−1 | 860.4 (21) |
| 3 | 2 | 1 | 2 | 2 | 0 | 13453.259 | 0.010 | 0.006 | …g | … | … | σfith/kHz | 10 |
Notes.
Moment of inertia of the methyl top Ia = 3.173 uÅ2 and angles between the internal rotation axis i and the principal axis ∠(i, a) = 28.19°, ∠(i, b) = 61.81°, ∠(i, c) = 90° were obtained from the ab initio calculations and were kept fixed during the fitting procedure.
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