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  • Transition metals  (2)
  • 1
    Electronic Resource
    Electronic Resource
    An energy criterion for determiningd orbital contribution to adsorbate bonding to a transition metal: CO/Fe12 (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 17-28 
    Details
    ISSN: 1432-2234
    Keywords: d Orbitals ; Transition metals ; Carbon monoxide ; Adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A new criterion is presented for determining the contribution of a particular class or group of orbitals to a chemical bond. The new criterion is the diatomic energy contribution of particular orbitals to a bond. In neglect to differential overlap methods the total energy may be decomposed entirely into monoatomic and diatomic terms. The contribution of the electrons ind orbitals to the diatomic energy terms, which are responsible for holding a molecule together, have been calculated for an Fe-Fe bond of Fe12 and for the Fe-C bond of CO absorbed at an on-top site of an Fe12 cluster. This direct measure of thed electron contribution to the total energy indicates that thed orbitals are responsible for only a small contribution to the Fe-Fe binding energy and to the binding energy for absorbed CO. This occurs, despite there being larged orbital attractive diatomic energy terms, because a careful analysis indicates repulsive terms balance the attractive terms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114649
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Semi-empirical calculation method for transition metals (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 429-444 
    Details
    ISSN: 1432-2234
    Keywords: MINDO semi-empirical calculation ; Transition metals ; Iron
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548696
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    Paper (German National Licenses)
    Fulltext
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