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  • Transition metals  (2)
  • Heat of adsorption  (1)
  • Hydrogen  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    Semi-empirical calculation method for transition metals (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 429-444 
    Details
    ISSN: 1432-2234
    Schlagwort(e): MINDO semi-empirical calculation ; Transition metals ; Iron
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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).
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00548696
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): d Orbitals ; Transition metals ; Carbon monoxide ; Adsorption
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114649
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    MINDO/SR calculations of nickel surface properties as a function of hydrogen coverage (1988)
    Springer
    Theoretical chemistry accounts 74 (1988), S. 137-150 
    Details
    ISSN: 1432-2234
    Schlagwort(e): MINDO/SR ; Nickel ; Hydrogen ; Surface ; Coverage ; Work function ; Magnetism ; Heat of adsorption
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The MINDO/SR method is used to study surface properties such as the work function, heat of adsorption and magnetic moment as a function of hydrogen coverage. A good correlation between theory and experiment is found. Furthermore, a qualitative analysis of surface geometry changes due to hydrogen chemisorption is presented.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00528323
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