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RECP calculations for reactions of H2 with Pt, Os, Ir, and Re — a systematic comparison

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Summary

Relativistic effective core potential calculations have been carried out for the reactions of Pt, Os, Ir, and Re with H2. The calculations demonstrate the importance of a singly occupied 6s orbital for forming a strong bond. Pt and Ir have low-lying states with such occupancy, whereas Os and Re only attains this through a rather costly excitation. In consequence, the reaction barriers are considerably smaller for Pt and Ir than for Os and Re.

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Authors and Affiliations

  1. Department of Mathematical and Physical Sciences, University of Tromsø, N-9000, Tromsø, Norway

    O. Gropen, M. Sjøvoll, H. Strømsnes & E. Karlsen

  2. Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315, Oslo, Norway

    O. Swang & K. Fægri Jr

Authors
  1. O. Gropen
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  2. M. Sjøvoll
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  3. H. Strømsnes
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  4. E. Karlsen
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  5. O. Swang
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  6. K. Fægri Jr
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Gropen, O., Sjøvoll, M., Strømsnes, H. et al. RECP calculations for reactions of H2 with Pt, Os, Ir, and Re — a systematic comparison. Theoret. Chim. Acta 87, 373–385 (1994). https://doi.org/10.1007/BF01113391

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  • DOI: https://doi.org/10.1007/BF01113391

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