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