Millimeter-wave spectra and global torsion-rotation analysis for the CH3ODisotopomer of methanol

Citation
Ms. Walsh et al., Millimeter-wave spectra and global torsion-rotation analysis for the CH3ODisotopomer of methanol, J MOL SPECT, 204(1), 2000, pp. 60-71
Citations number
32
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
JOURNAL OF MOLECULAR SPECTROSCOPY
ISSN journal
00222852 → ACNP
Volume
204
Issue
1
Year of publication
2000
Pages
60 - 71
Database
ISI
SICI code
0022-2852(200011)204:1<60:MSAGTA>2.0.ZU;2-D
Abstract
New millimeter-wave and microwave measurements for CH3OD have been combined with previous literature data and with an extended body of Fourier transfo rm far-infrared observations in a full global analysis of the first two tor sional states (v(t) = 0 and 1) of the ground vibrational state. The fitted CH3OD data set contained 564 microwave and millimeter-wave lines and 4664 f ar-infrared lines, representing the most recent available information in th e quantum number ranges J less than or equal to 20 and K less than or equal to 15. A 53-parameter converged global fit was achieved with an overall we ighted standard deviation of 1.060, essentially to within the assigned meas urement uncertainties of +/- 100 kHz for almost all of the microwave and mi llimeter-wave lines and +/- 6 MHz for the far-infrared lines. The new param eters for CH,OD are compared to previous results obtained for the (CH3OH)-C -12, (CH3OH)-C-13, and CD3OH isotopomers over the same quantum number range s using the identical fitting program. Strong asymmetry-induced coupling be tween the accidentally near-degenerate 0E and -1E v(t) = 0 substates is suc cessfully modeled by the fit, (C) 2000 Academic Press.