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Phys. Rev. A 75, 012711 (2007) [24 pages]

Dissociative electron attachment to the H2O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model

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Daniel J. Haxton1,2,*, T. N. Rescigno2, and C. W. McCurdy2,3
1Department of Chemistry, University of California, Berkeley, California 94720, USA
2Lawrence Berkeley National Laboratory, Chemical Sciences, Berkeley, California 94720, USA
3Departments of Applied Science and Chemistry, University of California, Davis, California 95616, USA

See Also: Erratum

Received 1 December 2006; published 16 January 2007

We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections were obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by using the multiconfiguration time-dependent Hartree method. The calculations employ our previously obtained global, complex-valued, potential-energy surfaces for the three (2B1, 2A1, and 2B2) electronic Feshbach resonances involved in this process. These three metastable states of H2O− undergo several degeneracies, and we incorporate both the Renner-Teller coupling between the 2B1 and 2A1 states as well as the conical intersection between the 2A1 and 2B2 states into our treatment. The nuclear dynamics are inherently multidimensional and involve branching between different final product arrangements as well as extensive excitation of the diatomic fragment. Our results successfully mirror the qualitative features of the major fragment channels observed, but are less successful in reproducing the available results for some of the minor channels. We comment on the applicability of the local complex potential model to such a complicated resonant system.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.75.012711
DOI:
10.1103/PhysRevA.75.012711
PACS:
34.80.Ht

*Present address: Department of Physics and JILA, University of Colorado, Boulder, CO 80309, USA.

See Also

Erratum: Daniel J. Haxton, T. N. Rescigno, and C. W. McCurdy, Erratum: “Dissociative electron attachment to the H2O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model” [Phys. Rev. A 75, 012711 (2007)], Phys. Rev. A 76, 049907 (2007).

See Also: Daniel J. Haxton, C. W. McCurdy, and T. N. Rescigno, Dissociative electron attachment to the H2O molecule I. Complex-valued potential-energy surfaces for the 2B1, 2A1, and 2B2 metastable states of the water anion, Phys. Rev. A 75, 012710 (2007).

 
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