Line positions and intensities in the ν2 fundamental band of sulfuryl fluoride using the C2v top data system

Abstract

New experimental high-resolution Fourier-Tansform infrared spectra of the infrared active fundamental ν2 band of sulfuryl fluoride SO2F2, have been recorded at a temperature of 193 K and at resolution of 0.00102 cm−1 at the AILES (Advanced Infrared Line Exploited for Spectroscopy) beamline of the SOLEIL (Source Optimisée de Lumière d’Energie intermédiaire du LURE) Synchrotron facility. A detailed analysis has been performed both in line positions and intensities with the C2vTDS (Top Data System) program suite, based on the tensorial formalism developed in Dijon for quasi-spherical top molecules. The effective Hamiltonian was developed up to fourth order. The parameter of the effective dipole moment operator has been determined using the wavefunctions of the effective Hamiltonian operator. 2407 line positions have been measured with global root mean square deviation of about 0.19 × 10−3 cm−1. Using 71 lines intensities, we estimate the uncertainty on calculated line intensities to 10%. To the extent of our knowledge, this is the first time that an absolute intensity analysis has been carried out for sulfuryl fluoride.