title: High-accuracy ab initio rotation-vibration transitions for water.
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.
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.
authors.forename: Oleg L
authors.initials: OL
authors.lastname: Polyansky
authors.forename: Attila G
authors.initials: AG
authors.lastname: Császár
authors.forename: Sergei V
authors.initials: SV
authors.lastname: Shirin
authors.forename: Nikolai F
authors.initials: NF
authors.lastname: Zobov
authors.forename: Paolo
authors.initials: P
authors.lastname: Barletta
authors.forename: Jonathan
authors.initials: J
authors.lastname: Tennyson
authors.forename: David W
authors.initials: DW
authors.lastname: Schwenke
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Knowles