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    Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl+H2→HCl+H reaction

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    ThompsonW_JCP_107(18)7194.pdf (160.5Kb)
    Issue Date
    1997-08-01
    Author
    Wang, Haobin
    Thompson, Ward H.
    Miller, William H.
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    An efficient method was recently introduced by Thompson and Miller [J. Chem. Phys. 106, 142 (1997)] for calculating thermal rate constants using the flux–flux autocorrelation function with absorbing boundary conditions. The method uses an iterative method to exploit the low rank feature of the Boltzmannized flux operator and subsequently only propagates the eigenvectors that have significant contributions to the rate constant. In the present article, this method is used to calculate the thermal rate constants of the Cl+H2→HCl+Hreaction in the temperature range of 200–1500 °K. Total angular momentum is treated by employing the body-fixed axis frame, both exactly and also via various approximations. Comparisons with previous exact and approximate theoretical results are made.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/107/18/10.1063/1.474959.
    URI
    http://hdl.handle.net/1808/16179
    DOI
    https://doi.org/10.1063/1.474959
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Wang, Haobin; Thompson, Ward H.; Miller, William H. (1997). "Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl+H2→HCl+H reaction." The Journal of Chemical Physics, 107(18):7194-7201. http://dx.doi.org/10.1063/1.474959

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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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