Grechko, MaximBoyarkin, Oleg V.Rizzo, Thomas R.Maksyutenko, PavloZobov, Nikolay F.Shirin, Sergei V.Lodi, LorenzoTennyson, JonathanCsászár, Attila G.Polyansky, Oleg L.2009-11-262009-11-262009-11-26200910.1063/1.3273207https://infoscience.epfl.ch/handle/20.500.14299/44513WOS:000272803000005A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladder of water’s stretching vibrations up to 19 quanta of OH stretch, the last stretching state below dissociation. A new ground state potential energy surface of water is calculated using a large basis set and an all-electron, multireference configuration interaction procedure which is augmented by relativistic corrections and fitted to a flexible functional form appropriate for a dissociating system. Variational nuclear motion calculations on this surface are used to give vibrational assignments. A total of 44 new vibrational states and 366 rotation-vibration energy levels are characterized; these span the region from 35 508 to 41 126 cm-1 above the vibrational ground state.waterspectroscopypotential energy surfacedissociation thresholdtext::journal::journal article::research article