The bending triad of the quasi-spherical top molecule SO2F2 in the 550 cm(-1) region

• Published in: Journal of molecular spectroscopy Vol. 238; pp. 145 - 157
• Main Authors: Rotger, Maud, Boudon, Vincent, Loete, Michel, Zvereva-Loëte, Natalia, Margulès, Laurent, Demaison, J., Merke, I., Hegelund, F., Bürger, H.
• Format: Journal Article
• Language: English
• Published: Elsevier 01-08-2006
• Subjects: Atmospheric and Oceanic Physics; Physics; XYZ; tensorial formalism; microwave spectroscopy; asymmetric tops; infrared spectroscopy
• ISSN: 0022-2852; 1096-083X
• DOI: 10.1016/j.jms.2006.04.014

The analysis of the v(3)/v(7)/v(9) bending triad of SO2F2 has been recently performed with the Watson's Hamiltonian up to octic terms employing 79 rovibrational parameters but including only the first order Coriolis interaction terms, fixed to ab initio values [H. Burger, J. Demaison, F. Hegelund, L. Margules, I. Merke, J. Mol. Struct. 612 (2002) 133-141]. Since SO2F2 is a quasi-spherical top, it can also be considered as derived from the SO42- sulfate ion. We have thus developed a new tensorial formalism in the O(3) > Td > C2v group chain [M. Rotger, V. Boudon, M. Loete, J. Mol. Spectrosc. 216 (2002) 297-307]. This approach allows a systematic development of rovibrational interactions and makes global analyses easier to perform even for complex polyad systems. We present here an application of this model to the analysis of the bending triad, with the same set of microwave assignments and almost the same set of infrared assignments as in the previous study of Burger et al. It appears that we need to expand our Hamiltonian to a lower degree than the "classical" one (six instead of eight) when including also the second order Coriolis interactions. Our fit does not include more parameters. Furthermore, all of them are determined and the standard deviation of the rotational transitions is twice smaller. The analysis has been performed thanks to the C-2 upsilon TDS program suite, which is freely available at the URL: icb.u-bourgogne.fr/OMR/SMA/SHTDS/C2VTDS.html.