Rotational and vibrational spectra of chloryl fluoride, FClO2:: nuclear quadrupole, spin-rotation, and shielding tensors and the harmonic force field

The rotational spectrum of FClO2 was studied by microwave Fourier transform (MWFT) spectroscopy for both the Cl-35 and Cl-37 isotopomers between 13.2 and 18.3 GHz. Conventional absorption spectroscopy was used to investigate selected regions Cl-35/37 and O-16/18 and isolated in neon and argon between 69 and 867 GHz. infrared spectra of six FClO2 isotopomers containing matrices were studied between 80 and 4000 cm(-1). Cl-35/37 and F-19 hyperfine splitting was resolved in the microwave region, and the complete Cl nuclear quadrupole tensor as well as diagonal elements of the Cl and F spin-rotation tensors were determined for the first time. The spin-rotation constants were used to derive nuclear magnetic shielding tensors. The global fit of the present rotational data together with previous microwave transitions yielded improved and newly determined rotational and centrifugal distortion constants. The matrix-isolation data together with the quartic centrifugal distortion constants were used for a calculation of the harmonic force field. (C) 2000 Elsevier Science B.V. All rights reserved.