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Semi-empirical calculation method for transition metals

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Abstract

A semi-empirical molecular orbital method capable of giving useful bond energy and bond geometry information about transition metal compounds is presented. In this method, which for the first time applies a MINDO procedure to transition metals, the one electron part of the off diagonal Fock matrix elements are put proportional to overlap divided by inter-nuclear distance rather than being proportional to overlap as is conventional. Good results are obtained for FeH, FeH4, Fe2, Fe6, Fe(CO)5, FeO, O-Fe-O, and FeO2 (side- and end-bonded).

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Authors and Affiliations

  1. Department of Chemistry, University of Arkansas, 72701, Fayetteville, Arkansas, USA

    George Blyholder, John Head & Fernando Ruette

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  1. George Blyholder
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  2. John Head
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  3. Fernando Ruette
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Blyholder, G., Head, J. & Ruette, F. Semi-empirical calculation method for transition metals. Theoret. Chim. Acta 60, 429–444 (1982). https://doi.org/10.1007/BF00548696

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