Variational calculations of high-J rovibrational states of the ozone molecule from empirically determined isotopically invariant potential energy surface

Vladimir G. Tyuterev; Sergey A. Tashkun; David W. Schwenke; Alain Barbe

doi:10.1117/12.545644

12 January 2004 Variational calculations of high-J rovibrational states of the ozone molecule from empirically determined isotopically invariant potential energy surface

Vladimir G. Tyuterev, Sergey A. Tashkun, David W. Schwenke, Alain Barbe

Author Affiliations +

Proceedings Volume 5311, 14th Symposium on High-Resolution Molecular Spectroscopy; (2004) https://doi.org/10.1117/12.545644
Event: 14th Symposium on High-Resolution Molecular Spectroscopy, 2003, Krasnoyarsk, Russian Federation

Abstract

The potential energy function of the ozone molecule empirically optimised to the largest set of spectroscopical high-resolution data of nine isotopomers ¹⁶O₃, ¹⁶O¹⁶O¹⁸O, ¹⁶O¹⁸O¹⁶O, ¹⁶O¹⁸O¹⁸O, ¹⁸O¹⁶O¹⁸O, ¹⁸O₃, ¹⁶O¹⁶O¹⁷O, ¹⁶O¹⁷O¹⁶O, and ¹⁶O¹⁷O¹⁷O used for this purpose so far is reported. The average accuracy of vibrational calculations for about sixty measured bands for nine isotopic species up to 3800 cm^-1is about 0.02cm^-1. Reported variational calculations of high-J rovibrational states show a comparable accuracy up to J=45 for fundamental bands. The related global predictions were found very useful for the band and isotopic assignments of dense and complicated ¹⁸O enriched spectra recorded in Reims University and containing overlapping bands of six ¹⁸O enriched ozone isotopomers simultaneously.

Citation Download Citation

Vladimir G. Tyuterev, Sergey A. Tashkun, David W. Schwenke, and Alain Barbe "Variational calculations of high-J rovibrational states of the ozone molecule from empirically determined isotopically invariant potential energy surface", Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); https://doi.org/10.1117/12.545644

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