Ab-initio complex-Kohn calculations of dissociative excitation of the water molecule
- Lawrence Livermore National Lab., CA (United States)
The authors are reporting results of close-coupling complex-Kohn calculations of cross sections for electron-impact excitation of the water molecule into electronically dissociative states in the energy range from the threshold at 8 eV to 30 eV. The authors have coupled five channels including the {sup 1}A{sub 1} ground state and excited singlet and triplet states formed by promoting the 3a{sub 1} and 1b{sub 1} electrons to the valence-Rydberg IVO 4a{sub 1} orbital. They have theoretical vertical energies in the range from 8 to 12 eV and are known to be dissociative. The authors calculations have confirmed the existence of Feshbach resonances related to the A{sub 1} and B{sub 1} excited states which are responsible for dissociative attachment in water at rather high energies. They found that they indeed correspond to configurations 3a{sub 1}4a{sub 1}{sup 2} and 1b{sub 1}4a{sub 1}{sup 2}. The authors results include both total and differential cross sections. They discuss the comparisons between theory and relative experimental data.
- OSTI ID:
- 67871
- Report Number(s):
- CONF-9310400--
- Journal Information:
- Bulletin of the American Physical Society, Journal Name: Bulletin of the American Physical Society Journal Issue: 13 Vol. 38; ISSN BAPSA6; ISSN 0003-0503
- Country of Publication:
- United States
- Language:
- English
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