Grechko, M and Boyarkin, OV and Rizzo, TR and Maksyutenko, P and Zobov, NF and Shirin, SV and Lodi, L and Tennyson, J and Csaszar, AG and Polyansky, OL (2009) State-selective spectroscopy of water up to its first dissociation limit. J CHEM PHYS , 131 (22) , Article 221105. 10.1063/1.3273207.
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A 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.
|Title:||State-selective spectroscopy of water up to its first dissociation limit|
|Keywords:||ab initio calculations, configuration interactions, ground states, molecule-photon collisions, photodissociation, potential energy surfaces, relativistic corrections, rotational-vibrational states, variational techniques, water, MOLECULES, SPECTRUM, H2O|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy|
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