12 January 2004 Variational calculations of high-J rovibrational states of the ozone molecule from empirically determined isotopically invariant potential energy surface
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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-1 is 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.
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Vladimir G. Tyuterev, Vladimir G. Tyuterev, Sergey A. Tashkun, Sergey A. Tashkun, David W. Schwenke, David W. Schwenke, Alain Barbe, 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); doi: 10.1117/12.545644; https://doi.org/10.1117/12.545644
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