High-accuracy an initio rotation-vibration transitions for water

OL Polyansky, AG Császár, SV Shirin, NF Zobov, P Barletta, J Tennyson, DW Schwenke, Peter Knowles

Research output: Contribution to journalArticle

250 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)539-542
Number of pages4
Issue number5606
Publication statusPublished - 24 Jan 2003


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