Experimental values of the rotational and vibrational constants of deuterated silyl fluoride

ABSTRACT

Accurate experimental values of the α^A and α^B rotation–vibration interaction, and ω_i, x_ij and g_ij 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: A_e = 1.432326 (12) cm⁻¹ and B_e = 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.

KEYWORDS:

• Deuterated silyl fluoride
• rovibrational constants
• harmonic wavenumbers
• anharmonic constants
• equilibrium structure

Disclosure statement

No potential conflict of interest was reported by the authors.