Line position analysis of the (nu(9), nu(7), nu(3)) bending triad of SO2F2 using the C(2v)Top Data System

Sulfuryl fluoride (SO2F2) is of a fundamental interest due to its nearly tetrahedral symmetry, making it, thereby, an intermediate case between spherical and asymmetric-top molecules. It is also a widely used insecticide and an atmospheric pollutant. A new high-resolution infrared spectrum of the (nu(9), nu(7), nu(3)) bending triad of SO2F2 in the 550 cm(-1) region has been recorded at 165 K with a spectral resolution of 0.00102 cm(-1) at the AILES beamline of the SOLEIL Synchrotron. Analysis has been performed in the 0(3) superset of T-d superset of C-2 nu group chain using a specific model and programs based on tensorial formalism, group theory and vibrational extrapolation method. This model is adapted to the case of XY(2)Z(2) asymmetric-top molecules with C-2 nu symmetry developed by Rotger et al. (2002). This approach enables studying any rovibrational band or polyad with a systematic development of all rovibrational interactions. A total of 6058 IR lines has been assigned and fitted in position with a global root mean square deviation (RMS) of 0.484 x 10(-3) cm(-1). This result improves the previous analyses performed by Burger et al. (2002) and Rotger et al. (2006). (C) 2017 Elsevier Inc. All rights reserved.