The Rydberg Nature And Assignments Of Excited States Of The Water Molecule

✍ Scribed by W.A. Goddard III; W.J. Hunt

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 699 KB
• Volume: 24
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80157-0

✦ Synopsis

ab initio theoretical calculations on 32 excited states of Hz0 found to lie below 11.7 eV. Of the eight states observed experimentally, the svemge discrepancy between theoretical and esperimental 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 E and F states are both 3d-like excited states rather than one 3d stafe and one 4s state as previously assumed and similarly for the two Rydberg series joining onto E and F. The nsal Rydberg series is found to have a quantum defect of 1.38. joining onto the A('BI) state. We have assigned the 9.81 eV transition observed by electron impact as the 1 bl -3pbl excitation to a 3A1 state.