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  • Hydrogen  (1)
  • Iron  (1)
  • Surface  (1)
  • 1
    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)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: MINDO/SR ; Nickel ; Hydrogen ; Surface ; Coverage ; Work function ; Magnetism ; Heat of adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528323
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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