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  • 1
    Electronic Resource
    Electronic Resource
    A theoretical study of hydrogen surface coverage over Ni(100) (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1351-1364 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have used the MINDO/SR molecular orbital method in order to model the migration of hydrogen atoms over a Ni(100) surface. The present calculations indicate the existence of two different states for adsorbed hydrogen, a result which is in agreement with experimental thermal desorption data and LEED. A detailed analysis of the electronic factors involved in this process is presented.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290530
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Thomas-Fermi term as the simplest correction to the Weizsacker term (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 127-133 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nature of the correlation function G(1,2) appearing in the definition of the reduced first order density operator γ′(1,2) = ρ(1)1/2ρ(2)1/2G(1,2) is analyzed. It is shown that when G(1,2) is expanded in terms of plane waves in the context of a single-determinant approximation to the wave function, the correction to the Weizsacker term in the kinetic energy density expression is the Thomas-Fermi term.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230114
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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