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    Theoretical calculation of photodetachment intensities for H3O−

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    ThompsonW_JCP_105(13)5387.pdf (163.1Kb)
    Issue Date
    1996-09-01
    Author
    Thompson, Ward H.
    Karlsson, Hans O.
    Miller, William H.
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    We have calculated total and arrangement‐selected photodetachment intensities for the H3O− anion (and its deuterated form, D3O−) using a Green’s function in a discrete variable representation with absorbing boundary conditions. A multiply‐shifted quasiminimal residual method is used to obtain the Green’s function for many energies at once. We present spectra obtained by explicitly treating two and four degrees of freedom. Comparison with experiment indicates that the bending angles in the anion and neutral are more similar than in the current potential energy surfaces. The calculated spectra are also consistent with the suggestion that the barrier should be ‘‘earlier.’’
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/105/13/10.1063/1.472380.
    URI
    http://hdl.handle.net/1808/16180
    DOI
    https://doi.org/10.1063/1.472380
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Thompson, Ward H.; Karlsson, Hans O.; Miller, William H. (1996). "Theoretical calculation of photodetachment intensities for H3O−." The Journal of Chemical Physics, 105(13):5387-5396. http://dx.doi.org/10.1063/1.472380

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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