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Water on the Sun: Line Assignments Based on Variational Calculations

Science  18 Jul 1997:
Vol. 277, Issue 5324, pp. 346-348
DOI: 10.1126/science.277.5324.346

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Abstract

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.

  • * Permanent address: Institute of Applied Physics, Russian Academy of Sciences, Nizhnii Novgorod, Russia 603600.

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

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