Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 109, Issue 25, Pages 5708-5716Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0443658
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The rotational spectrum of chlorofluoroiodomethane (CHClFI) has been investigated. Because its rotational spectrum is extremely crowded, extensive ab initio calculations were first performed in order to predict the molecular parameters. The low J transitions were measured using a pulsed-molecular-beam Fourier transform spectrometer, and the millimeter-wave spectrum was measured to determine accurate centrifugal distortion constants. Because of the high resolution of the experimental techniques, the analysis yielded accurate rotational constants, centrifugal distortion corrections, and the complete quadrupole coupling tensors for the iodine and chlorine nuclei, as well as the contribution of iodine to the spin-rotation interaction. These molecular parameters were determined for the two isotopologs (CHClFI)-Cl-35 and (CHClFI)-Cl-37. They reproduce the observed transitions within the experimental accuracy. Moreover, the ab initio calculations have provided a precise equilibrium molecular structure. Furthermore, the ab initio molecular parameters are found in good agreement with the corresponding experimental values.
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