[ital Ab] [ital initio] complex Kohn calculations of dissociative excitation of water

Journal Article · Fri Apr 01 04:00:00 EST 1994 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.49.2642· OSTI ID:5091572

Gil, T J; Rescigno, T N; McCurdy, C W; Lengsfield, III, B H ^[1]

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1. 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

Related Subjects

664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
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