STUDY OF DISTORTED SPHERICAL TOPS USING SYMMETRY-ADAPTED TENSORIAL FORMALISM: APPLICATION TO $SF_{5}Cl$ AND $SO_{2}F_{2}$

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Title: STUDY OF DISTORTED SPHERICAL TOPS USING SYMMETRY-ADAPTED TENSORIAL FORMALISM: APPLICATION TO $SF_{5}Cl$ AND $SO_{2}F_{2}$
Creators: Rotger, M.; Boudon, V.; Loete, M.
Issue Date: 2002
Publisher: Ohio State University
Abstract: The techniques of symmetry-adapted tensorial formalism and of vibrational extrapolation developed since many years have proved their efficiency for the spectroscopy of spherical-top molecules $(CH_{4}, SF_{6}, \ldots)^{a}$. We have recently extended these methods to the case of ``distorted spherical-tops'', i.e. $XY_{4}$ or $XY_{6}$ type molecules for which one or two of the Y ligands has been substituted by another atom. To do this, we start from the $O(3) \supset T_{d}$ or $O(3) \supset O_{h}$ formalism and perform a reorientation into the subgroup $C_{2 v}$ or $C_{4 v}$ We have first considered the case of $XY_{5}Z (C_{4 v}) molecules^{b,c}$. This model has been used to perform the analysis of the $\nu_{1}/\nu_{8}$ dyad of $SF_{5}{^{35}}Cl^{d}$ A set of programs for spectrum calculations and fits using these methods has been $developed^{e}$ and is made freely available through the World Wide $Web^{f}$. We also plan to use these programs for the spectroscopy of $SF_{5}Br$ or $IOF_{5}$, for instance. We have also undertaken the study of $XY_{2}Z_{2} (C_{2v}) molecules^{g}$ in the aim of studying the quasi spherical-top $SO_{2}F_{2}$. Our model has already been used to perform the analysis of the ground state of this molecule. These results have been compared to those of the usual asymmetric-top approach$^{h}$. We now intend to use this formalism to treat the strongly interacting pentad of this species.
Description: $^{a}$J.-P. Champion, M. Lo\""{e}te and G. Pierre, in Spectroscopy of the Earth's atmosphere and interstellar medium (K. N. Rao and A. Weber, Eds.), p. 339-422, Academic Press, San Diego, 1992. $^{b}$M. Rotger, V. Boudon and M. Lo\""{e}te, J. Mol. Spectrosc., 200, 123-130 (2000). $^{c}$M. Rotger, V. Boudon and M. Lo\""{e}te, J. Mol. Spectrosc., 200, 131-137 (2000). $^{d}$M. Rotger, A. Decrette, V. Boudon M. Lo\""{e}te, S. Sander and H. Willner, J. Mol. Spectrosc., 208, 169-179 (2001). $^{e}$Ch. Wenger, M. Rotger and V. Boudon, J. Quant. Spectrosc. Radiat. Transfer, in press, (2002). $^{f}$http://www.u-bourgogne.fr/LPUB/c4vTDS.html $^{g}$M. Rotger, V. Boudon and M. Lo\""{e}te, in preparation, (2002). $^{h}$K. Sarka, J. Demaison, L. Margul\`{e}s, I. Merke, N. Heineking, H. B\""{u}rger and H. Ruland, J. Mol. Spectrosc., 200, 55-64 (2000).
Author Institution: Laboratoire de Physique de l'Universit\'{e} de Bourgogne - CNRS UMR 5027, 9 Av. A. Savary,
URI: http://hdl.handle.net/1811/20460
Other Identifiers: 2002-RC-08
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