Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

70 Poster session, D23Variationally Computed Ro-Vibrational Energies (up to J=100) ofSulphur TrioxideDaniel Underwood 1 , Sergei N. Yurchenko 1 , Jonathan Tennyson 1 , Alexander Fateev 21 Department of Physics and Astronomy, University College London, London, WC1E6BT, UK2 Department of Chemical and Biochemical Engineering, Technical University ofDenmark, 2800 Kgs. Lyngby, DenmarkUnderwood D.Yurchenko S.N.Tennyson J.Fateev A.Sulphur Trioxide plays an important role in both industrial processes and environmentalchemistry. We are aiming to produce a line list for SO 3 from 22C and up to 500C.Sulphur trioxide has a small rotational constant and therefore rotational states with veryhigh rotational numbers (up to J=70) are easily excited even at room temperature. Thisbrings about a significant computational difficulty for accurate ro-vibrationalcalculations that has not previously been attempted. In this contribution we will presentpreliminary variational calculations of ro-vibrational energy levels of SO 3 at highrotational numbers (up to J=100). Our results are based on the ab initio potential energysurface 1 refined by fitting to the experiment energies available in the literature. Allcalculations are performed with use of the TROVE 2 program.This study is combined effort of two projects, ExoMol (www.exomol.com) and SulfurTrioxide Measurement Technique for Energy Systems (Energinet.dk). The projects aresupported by the ERC grant (Advanced Investigator Project 267219) and by Energinet.dk(Denmark, Project 10442), respectively.References[1] J. M. L. Martin, Spectrochimica Acta Part A 55, 709-718, 1999[2] S. N. Yurchenko, W. Thiel, P. Jensen, J. Mol. Spectrosc. 245, 126, 2007