MOLECULAR SPECTROSCOPY AND APPLICATIONS (Department of Optics and Matter-Radiation Interaction)

Institut Carnot de Bourgogne
UMR 5209 CNRS-Université de Bourgogne, 9 av. A. Savary, BP 47 870, F-21078 DIJON Cedex, FRANCE

Spectroscopy of XY₂Z₂ (C_2v) Asymmetric Tops

Theoretical aspect : Group theory and tensorial formalism

A tensorial formalism adapted to the case of XY₂Z₂ asymmetric tops has been developed as an extension of the usual one for the tetrahedral molecules. We use the O(3) T_d C_2v group chain. All the coupling coefficients and formulas for the computation of matrix elements are given for this chain. Such relations are also deduced in the C_2v group itself. We present a development of the Hamiltonian, dipole moment and polarizability operators of XY₂Z₂ (C_2v) molecules using a tensorial formalism derived from the one previously developed in Dijon for XY₄ molecules. These operators are involved in the calculation of the energies and intensities of rovibrational transitions and are essential for spectrum simulations. Expressions for the matrix elements are derived for all these operators.

Experimental aspect

The microwave spectroscopy has been performed in Lille in the group of J. Demaison. It concerns the SO₂F₂ species. We have recently analysed the pure rotational spectrum using the model previously developed.

References

Spectroscopy of XY₂Z₂ (C_2v) Molecules: A Tensorial Formalism Adapted to the O(3) T_d C_2v Chain.Application to the Ground State of SO₂F₂.
M. Rotger, V. Boudon and M. Loëte.
Journal of Molecular Spectroscopy, 216, 297-307 (numéro spécial en l'honneur de H. Bürger 2002).

The Ground State Rotational Spectrum of SO₂F₂.
M. Rotger, V. Boudon, M. Loëte, L. Margulès, J. Demaison, H. Mäder, G. Winnewisser and H.S.P. Müller.
Journal of Molecular Spectroscopy, 222, 172-179 (2003).
Supplément: "Complete Table of Measured and Assigned Transitions".
Cf. http://www.sciencedirect.com/science/journal/00222852

C_2v Top data System (C_2vTDS) Software for Infrared Spectrum Simulation of XY₂Z₂ Asymmetric Molecules. Some improvments to the TDS Packages.
Ch. Wenger, M. Rotger and V. Boudon.
Journal of Quantitative Spectroscopy and Radiative Transfer, accepté, (2004).

The Bending Triad of the Quasi-Spherical Top Molecule SO₂F₂ in the 550 cm^-1 Region.
M. Rotger, V. Boudon, M. Loëte, N. Zvereva-Loëte, L. margulès, J. demaison,I. Merke, F. Hegelund and H. Bürger.
Journal of Molecular Spectroscopy, 238, 145-157 (2006).

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