Dissociative electron attachment to the H2O molecule II [electronic resource] : nucleardynamics on coupled electronic surfaces within the local complexpotential model
- Published
- Washington, D.C. : United States. Dept. of Energy, 2006.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy. - Additional Creators
- United States. Department of Energy and United States. Department of Energy. Office of Scientific and Technical Information
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- Free-to-read Unrestricted online access
- Summary
- We report the results of a first-principles study of dissociative electron attachment (DEA) 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 multi-configuration 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 multi-dimensional 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.
- Report Numbers
- E 1.99:lbnl--62158
lbnl--62158 - Other Subject(s)
- Note
- Published through SciTech Connect.
12/21/2006.
"lbnl--62158"
": KC0301030"
Physical Review A 75 ISSN 1050-2947; PLRAAN FT
McCurdy, C. William; Rescigno, Thomas N.; Haxton, Daniel J.
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US) - Funding Information
- DE-AC02-05CH11231
409601
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