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Science 18 July 1997:
Vol. 277. no. 5324, pp. 346 - 348
DOI: 10.1126/science.277.5324.346
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Reports

Water on the Sun: Line Assignments Based on Variational Calculations

Oleg L. Polyansky, * Nikolai F. Zobov, * Serena Viti, Jonathan Tennyson, dagger Peter F. Bernath, dagger Lloyd Wallace

The infrared spectrum of hot water observed in a sunspot has been assigned. The high temperature of the sunspot (3200 K) gave rise to a highly congested pure rotational spectrum in the 10-micrometer region that involved energy levels at least halfway to dissociation. Traditional spectroscopy, based on perturbation theory, is inadequate for this problem. Instead, accurate variational solutions of the vibration-rotation Schrödinger equation were used to make assignments, revealing unexpected features, including rotational difference bands and fewer degeneracies than anticipated. These results indicate that a shift away from perturbation theory to first principles calculations is necessary in order to assign spectra of hot polyatomic molecules such as water.

O. L. Polyansky, N. F. Zobov, S. Viti, J. Tennyson, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.
P. F. Bernath, Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1, and Department of Chemistry, University of Arizona, Tucson, AZ 85721, USA.
L. Wallace, National Optical Observatories, Post Office Box 26732, Tucson, AZ 85732, USA.
*   Permanent address: Institute of Applied Physics, Russian Academy of Sciences, Nizhnii Novgorod, Russia 603600.

dagger    To whom correspondence should be addressed. E-mail: j.tennyson{at}ucl.ac.uk, bernath{at}watsci.uwaterloo.ca

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
High-Accuracy ab Initio Rotation-Vibration Transitions for Water.
O. L. Polyansky, A. G. Csaszar, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles (2003)
Science 299, 539-542
   Abstract »    Full Text »    PDF »
Water in Betelgeuse and Antares.
D. E. Jennings and P. V. Sada (1998)
Science 279, 844-847
   Abstract »    Full Text »


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