High-Accuracy ab Initio Rotation-Vibration Transitions for Water

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Science  24 Jan 2003:
Vol. 299, Issue 5606, pp. 539-542
DOI: 10.1126/science.1079558

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The spectrum of water vapor is of fundamental importance for a variety of processes, including the absorption and retention of sunlight in Earth's atmosphere. Therefore, there has long been an urgent need for a robust and accurate predictive model for this spectrum. In our work on the high-resolution spectrum of water, we report first-principles calculations that approach experimental accuracy. To achieve this, we performed exceptionally large electronic structure calculations and considered a variety of effects, including quantum electrodynamics, which have routinely been neglected in studies of small many-electron molecules. The high accuracy of the resulting ab initio procedure is demonstrated for the main isotopomers of water.

  • * Present address: Institute of Applied Physics, Russian Academy of Sciences, Uljanov Street 46, Nizhnii Novgorod, Russia 603950.

  • To whom correspondence should be addressed. E-mail: j.tennyson{at}

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