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A new method analyzing large and strongly interacting reaction systems

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Abstract

A new method is presented to analyze the various interactions in reaction systems. The method is especially suited for large and strongly interacting systems where other analyzing methods are not practical. The method could isolate the particular interaction from the whole interaction by a procedure termed the partial diagonalization of the bond order matrix. The usefulness of the method is exemplified by the adsorption of CO on Pt and W surfaces. The interactions on the W surface are much stronger than those on the Pt surface, which is consistent with the experimental data. The role of individual interactions for the weakening of the C-O bond and the formation of the Pt-C and W-C bonds is discussed separately.

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Authors and Affiliations

  1. Faculty of Living Science, Kyoto Prefectural University, Kyoto, Japan

    Hisayoshi Kobayashi & Masaru Yamaguchi

  2. Faculty of Engineering, Kyoto University, Kyoto, Japan

    Satohiro Yoshida

Authors
  1. Hisayoshi Kobayashi
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  2. Masaru Yamaguchi
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  3. Satohiro Yoshida
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Kobayashi, H., Yamaguchi, M. & Yoshida, S. A new method analyzing large and strongly interacting reaction systems. Theoret. Chim. Acta 60, 391–398 (1982). https://doi.org/10.1007/BF00548693

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  • DOI: https://doi.org/10.1007/BF00548693

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