The Rydberg Nature And Assignments Of Excited States Of The Water Molecule
1974; Elsevier BV; Volume: 24; Issue: 4 Linguagem: Inglês
10.1016/0009-2614(74)80157-0
ISSN1873-4448
AutoresWilliam A. Goddard, William J. Hunt,
Tópico(s)Atomic and Molecular Physics
ResumoWe report ab initio theoretical calculation on 32 excited states of H2 O found to lie below 11.7 eV. Of the eight states observed experimentally, the average discrepancy between theoretical and experimental excitation energies is 0.1 eV. We find that the excited states can each be characterized as arising from an excitation to a Rydberg orbital. Our results indicate that the Ẽ and F̃ states are both 3d-like excited states rather than one 3d state and one 4s state as previously assumed and similarly for the two Rydberg series joining onto Ẽ and F̃. The nsa1 Rydberg series is found to have a quantum defect of 1.38. joining onto the Ã(1B1 state. We have assigned the 9.81 eV transition observed by electron impact as the 1b1 – 3pb1 excitation to a 3A1 state.
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