Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3273207
Keywords
ab initio calculations; configuration interactions; ground states; molecule-photon collisions; photodissociation; potential energy surfaces; relativistic corrections; rotational-vibrational states; variational techniques; water
Funding
- EPFL
- FNS [020-112071, 021-117929]
- Russian Fund for Basic Research [09-02-00053]
- EPSRC
- NERC
- OTKA
- QUASAAR network
- Royal Society
- RFP [MK-1155.2008.2]
- Engineering and Physical Sciences Research Council [EP/E043674/1] Funding Source: researchfish
- Natural Environment Research Council [NE/F01967X/1] Funding Source: researchfish
- Science and Technology Facilities Council [ST/H008543/1] Funding Source: researchfish
- EPSRC [EP/E043674/1] Funding Source: UKRI
- NERC [NE/F01967X/1] Funding Source: UKRI
- STFC [ST/H008543/1] Funding Source: UKRI
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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.
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