[ital Ab] [ital initio] complex Kohn calculations of dissociative excitation of water
- University of California, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)
We report the 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 8 to 30 eV. We have coupled five channels including the [sup 1][ital A][sub 1] ground state and excited singlet and triplet states formed by promoting the occupied 3[ital a][sub 1] and 1[ital b][sub 1] electrons to the lowest unoccupied 4[ital a][sub 1] orbital. These states have theoretical vertical energies in the range from 8 to 12 eV and are known to be dissociative. Our calculations have confirmed the existence of Feshbach resonances related to the [ital A][sub 1] and [ital B][sub 1] excited states which are responsible for dissociative attachment in water at rather high energies. We found that these resonances indeed correspond to configurations 3[ital a][sub 1]4[ital a][sub 1][sup 2] and 1[ital b][sub 1]4[ital a][sub 1][sup 2]. Our results include both total and differential cross sections. We also make comparison between theory and available experimental data.
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5091572
- Journal Information:
- Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 49:4; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
COLLISIONS
CROSS SECTIONS
DISSOCIATION
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
EV RANGE
EXCITATION
HYDROGEN COMPOUNDS
MOLECULE COLLISIONS
OXYGEN COMPOUNDS
PERTURBATION THEORY
RESONANCE
WATER