QUADRUPOLE COUPLING IN THE MICROWAVE SPECTRA OF $CF_{2}NCl$ AND ITS ISOTOPIC SPECIES
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Date
1995
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Ohio State University
Abstract
The analysis of the microwave spectra of $^{12}CF_{2}{^{15}NCl}$ resulted in a quadrupole coupling tensor with $\chi_{ab} = 64.54(15) MHz$ and $\chi_{x} = -104.18(13) MHz$ for $^{35}Cl$. The results from the analysis for $^{13}CF_{2}{^{14}NCl}$ were 62.79(105) and -102.78(84) MHz, respectively. In the original work on $^{12}CF_{2}{^{14}NCl} ^{1}, \chi_{ab}$ could not be increased to above 52 MHz and $\chi_{x}$ not decreased to below -94.7 MHz despite all efforts. The reason for the discrepancy was found in the way that the quadrupole splittings were calculated. The original $calculation^{1}$ did not take into account the matrix elements off-diagonal in $F_{1}$, the approximate quantum number from the coupling of J and $I_{Cl}$. The analysis of the spectra of the isotopic species was made with the program modified to include all matrix elements of the exacl Hamiltonian for the exact quantum number F < 35/2 (from the coupling of $F_{1}$ and $I_{N}$). The results of the reanalysis of the $^{12}CF_{2}{^{14}NCl}$ will also be given and the important consequences for the molecular structure will be discussed.
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1 P. Groner. H. Nanaie and J.R. Durig, J. Mol. Struct (1987) 160, 37.
Author Institution: University of Missouri , Kansas City, 5100 Rockhill Rd., Kansas City, MO 64110.
Author Institution: University of Missouri , Kansas City, 5100 Rockhill Rd., Kansas City, MO 64110.