Global fit of rotational and torsional-rotational transitions in the ground and first excited torsional states of methanol
Conference
·
OSTI ID:456887
- National Institute of Standards and Technology, Gaithersburg, MD (United States)
Methanol data for v{sub t} = 0 (below the barrier) and v{sub t} = 1 (straddling the barrier) have been treated, using a program based on the formalism of Herbst et al. This program has been rather successful in fitting torsion-rotation levels of acetaldehyde below or at the barrier to internal rotation, and the authors wished to test it also for methanol. A careful test of this one-large-amplitude-motion formalism for methanol is of some interest, since the OH bending motion, if its amplitude is large enough, could have a very large effect on the internal rotation barrier. Indeed, this barrier, and even the internal rotation degree of freedom itself, must disappear at the C{sub 3v} configuration. If such a bend-torsion interaction is important, accurate energy level calculations for methanol will be possible only if a two-dimensional large-amplitude-motion formalism is used. So far, no obvious evidence has been seen for the necessity of the two-dimensional treatment for methanol since the authors have achieved very satisfactory global fits for the v{sub t} = 0 and 1 torsional states.
- OSTI ID:
- 456887
- Report Number(s):
- CONF-9506113--
- Country of Publication:
- United States
- Language:
- English
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