High-accuracy ab initio rotation-vibration transitions for water

Oleg L. Polyansky, Attila G. Császár, Sergei V. Shirin, Nikolai F. Zobov, Paolo Barletta, Jonathan Tennyson, David W. Schwenke, Peter J. Knowles

Research output: Contribution to journalArticle

244 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)539-542
Number of pages4
JournalScience
Volume299
Issue number5606
DOIs
Publication statusPublished - Jan 24 2003

    Fingerprint

ASJC Scopus subject areas

  • General

Cite this

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