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Phys. Rev. A 72, 022705 (2005) [12 pages]

Topology of the adiabatic potential energy surfaces for the resonance states of the water anion

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D. J. Haxton1,2,*, T. N. Rescigno2,†, and C. W. McCurdy1,3,4,‡
1Department of Chemistry, University of California, Berkeley, California 94720, USA
2Computing Sciences, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
3Departments of Applied Science and Chemistry, University of California, Davis, California 95616, USA
4Chemical Sciences, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Received 15 April 2005; published 11 August 2005

The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H2O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the 2A1 and 2B2 Feshbach resonance states; charge-transfer behavior in the OH (2Π)+H− asymptote of the 2B1 and 2A1 resonances; and an inherent double-valuedness of the surface for the 2B2 state the C2v geometry, arising from a branch-point degeneracy with a 2B2 shape resonance. In total, eight individual seams of degeneracy among these resonances are identified.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.72.022705
DOI:
10.1103/PhysRevA.72.022705
PACS:
34.20.Mq, 34.80.Ht

*Electronic address: djhaxton@lbl.gov

†Electronic address: tnrescigno@lbl.gov

‡Electronic address: cwmccurdy@lbl.gov

 
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