A Global Ram Method For Fitting Asymmetric Tops With One Methyl Internal Rotor And Two 14n Nuclei: Application Of The Belgi-2n Code To The Microwave Spectra Of The Methylimidazole Isomers.
Kleiner, Isabelle
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https://hdl.handle.net/2142/116601
Description
Title
A Global Ram Method For Fitting Asymmetric Tops With One Methyl Internal Rotor And Two 14n Nuclei: Application Of The Belgi-2n Code To The Microwave Spectra Of The Methylimidazole Isomers.
Author(s)
Kleiner, Isabelle
Contributor(s)
Walker, Nick
Gougoula, Eva
SCHWELL, Martin
Nguyen, Ha Vinh Lam
Issue Date
2022-06-22
Keyword(s)
Large amplitude motions, internal rotation
Abstract
A number of internal rotation codes can deal with the combination of one or two internal rotor(s) with one $^{14}$N quadrupole nucleus,
but not many treats the internal rotations with two $^{14}$N nuclei. Here we present
the extended version of our internal rotor program (BELGI-C$_{s}$), called BELGI-2N using the Rho-Axis Method (RAM)\footnote{J. T. Hougen, I. Kleiner, and M. Godefroid, J. Mol. Spectrosc. 163, 559 (1994)} global approach to deal with the compounds
containing one methyl top and two weakly coupling $^{14}$N nuclei. For molecules containing a $^{14}$N nucleus with a nuclear spin I equal to 1, all rotational
transitions of the rigid rotor split into several hyperfine components. The quadrupole moment is relatively small and can be
treated using a first order perturbation approximation. To test our new code, we applied it to the microwave data previously recorded for
N-, 2-, 4- and 5-methylimidazole, using a chirped-pulse Fourier transform microwave spectroscopy in the 7.0–18.5 GHz frequency range\footnote{E. Gougoula, C. Medcraft, J. Heitkämper, and N. R. Walker, J. Chem. Phys. 151, 144301 (2019)}.
Compared to this study, we were able to perform global fits with root-mean-square deviations within the experimental accuracy and to increase
the number of assigned lines with the high predictive power of the fits.
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