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Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium

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Applied Quantum Chemistry

Abstract

A new multi-reference cluster expansion theory called MR-SAC theory is given. It is exact, unique, and does not include non-commutative operator algebra without imposing a completeness of the multi-reference space. From test applications, it was confirmed that the theory is a good approximation of the exact theory not only for ground states but also for quasi-degenerate states and excited states.

The interaction of hydrogen molecule with palladium is studied in the Pd-H2 and Pd2-H2 systems as a model of chemisorption of hydrogen molecule on a metal surface. The SAC and SAC-CI theories are used to investigate the states involved. For the Pd-H2 system a triangular adduct form is a stable geometry. From the study of the Pd2-H2 system, the equilibrium between molecular hydrogen and atomic hydrogens

$$Hg\rightleftarrows H\cdot + H\cdot$$

is shown to occur very smoothly on the metal surface.

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Author information

Authors and Affiliations

  1. Division of Molecular Engineering Graduate School of Engineering, Kyoto University, Kyoto, 606, Japan

    H. Nakatsuji & M. Hada

Authors
  1. H. Nakatsuji
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  2. M. Hada
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, Canada

    Vedene H. Smith Jr.

  2. Department of Chemistry, University of California, Berkeley, California, USA

    Henry F. Schaefer III

  3. Institute for Molecular Science, Myodaiji, Okazaki, Japan

    Keiji Morokuma

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© 1986 D. Reidel Publishing Company

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Nakatsuji, H., Hada, M. (1986). Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_8

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  • DOI: https://doi.org/10.1007/978-94-009-4746-7_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8609-7

  • Online ISBN: 978-94-009-4746-7

  • eBook Packages: Springer Book Archive

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