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A global rho-axis method for fitting asymmetric tops with one methyl internal rotor and two 14N nuclei: Application of BELGI-2N to the microwave spectra of four methylimidazole isomers.
- Source :
- Journal of Chemical Physics; 6/7/2024, Vol. 160 Issue 21, p1-12, 12p
- Publication Year :
- 2024
-
Abstract
- A number of internal rotation codes can deal with the combination of one or two internal rotors with one <superscript>14</superscript>N quadrupole nucleus, but once it comes to two <superscript>14</superscript>N nuclei, no such code is available even for the case of one internal rotor. We present here the extension of our internal rotor program called BELGI-2N using the rho-axis method global approach to deal with compounds containing one methyl rotor and two weakly coupling <superscript>14</superscript>N nuclei. To test our new code, we applied it to the microwave data recorded for N-methylimidazole, 2-methylimidazole, 4-methylimidazole, and 5-methylimidazole using a chirped-pulse Fourier transform microwave spectrometer in the 7.0–18.5 GHz frequency range. Compared to the previously published study, BELGI-2N was able to (i) significantly increase the number of assigned and fitted lines, (ii) fit the complete datasets considering both the internal rotation and the <superscript>14</superscript>N nuclear quadrupole coupling effects simultaneously, and (iii) achieve standard deviations within the measurement accuracy for all methylimidazole isomers. [ABSTRACT FROM AUTHOR]
- Subjects :
- FOURIER transform spectrometers
ROTORS
ISOMERS
MICROWAVES
STANDARD deviations
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 160
- Issue :
- 21
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 177744992
- Full Text :
- https://doi.org/10.1063/5.0207944