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Breakdown of the reduction of the rovibrational Hamiltonian: The case of S18O2F2 by Laurent Margulès; Agnès Perrin; Jean Demaison; Ilona Merke; Helge Willner; Maud Rotger; Vincent Boudon is a Chemistry article available to read on EtoBox.

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The ground state rotational spectrum of the near-spherical top molecule S 18 O 2 F 2 (sulfuryl fluoride) has been measured from 50 to 700 GHz. As for the parent isotopologue, S 16 O 2 F 2 [K. Sarka, J. Demaison, L. Margulès, I. Merke, N. Heineking, H. Bürger, H. Ruland, J. Mol. Spectrosc. 200 (2000) 55-64], it was necessary to use a non-reduced Hamiltonian in order to obtain a satisfactory fit. It was possible to determine six quartic centrifugal distortion constants (instead of five for a standard asymmetric top) and five sextic constants (one of them not existing in the reduced Hamiltonian) could also be determined. This ground state level has also been analysed thanks to a tensorial formalism developed in Dijon. Only two tensorial sextic constants are fixed to zero, all others have been adjusted. Although S 18 O 2 F 2 is less spherical than S 16 O 2 F 2 , the analysis was more difficult. It is partly due to the fact that S 18 O 2 F 2 is oblate whereas S 16 O 2 F 2 is prolate. The experimental quartic centrifugal distortion constants were found in good agreement with those calculated from the force field, confirming the correctness of the analysis.

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Author

Laurent Margulès; Agnès Perrin; Jean Demaison; Ilona Merke; Helge Willner; Maud Rotger; Vincent Boudon

Publisher

Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0022-2852)

Published

2009

Language

EN

Field

Chemistry (Physical Sciences)