Polyansky, O.L.; Császár, A.G.; Shirin, S.V.; Zobov, N.F.; Barletta, P.; Tennyson, J.; Schwenke, D.W.; Polyansky, O.L.; Császár, A.G.; Shirin, S.V.; Zobov, N.F.; Barletta, P.; Tennyson, J.; Schwenke, D.W.; Knowles, P.J.; - view fewer (2003) High-accuracy ab initio rotation-vibration transitions for water. Science , 299 (5606) pp. 539-542. 10.1126/science.1079558.

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Abstract

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.

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