Abstract
ABSTRACTAccurate experimental values of the αA and αB rotation–vibration interaction, and ωi, xij and gij vibrational constants have been extracted from the most recent high-resolution Fourier transform infrared and millimetre-wave measurements in the spectra of the prolate symmetric top SiD3F, between 400 and 2000 cm−1. From the experimental values of the ground state rotational and rovibrational interaction parameters, accurate equilibrium rotational constants have been derived: Ae = 1.432326 (12) cm−1 and Be = 0.4112012 (45) cm−1 for silyl fluoride. The effective ground state structure has also been determined from the observed moments of inertia of SiD3F: r0(Si-D) = 1.4755 (29) Å; r0(Si-F) = 1.5931 (26) Å; θ0(DSiD) = 110.47 (32)° and θ0(DSiF) = 108.45 (56)°. A merge of equilibrium moments of 28SiH3F and 28SiD3F yielded an experimental equilibrium structure of silyl fluoride. This geometry has been found in good agreement with semi-experimental median values, as well as with the recent semi-experimental ab initio equilibrium structure obtained using all data available of the various isotopic species of silyl fluoride.
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